lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCC[C@H](NC(=O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: GGAKLYWEFZCVIT-NIEMNNIISA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate assessed as reduction in substrate hydroxylation incubated for 30 mins in presence of beta-NADPH measured by LC-MS/MS analysis
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 1439.82
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)cc3c2OCCCC3c2ccccc2)cc1
InChIKey: MIJWCIIAFVQEQD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 516.61, ALogP 6.79, HBA 5, HBD 3, PSA 104.82, QED 0.24
Compound (SMILES): N#Cc1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1O
InChIKey: GHILNKWBALQPDP-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q49LX6
Assay: Agonist activity at dog SST2 receptor
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 456.5, ALogP 5.35, HBA 5, HBD 2, PSA 86.17, QED 0.43
Compound (SMILES): NCCCC[C@H](NC(=O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: GGAKLYWEFZCVIT-NIEMNNIISA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate assessed as reduction in substrate hydroxylation incubated for 30 mins in presence of beta-NADPH measured by LC-MS/MS analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1439.82
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)cc3c2OCCCC3c2ccccc2)cc1
InChIKey: MIJWCIIAFVQEQD-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 516.61, ALogP 6.79, HBA 5, HBD 3, PSA 104.82, QED 0.24
Compound (SMILES): N#Cc1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1O
InChIKey: GHILNKWBALQPDP-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: cAMP Assay : Four days prior to the assay, 5,000 Chinese hamster ovary cells (CHO-K1, ATCC #CCL-61) stably expressing the human SSTR2 are plated in each well of a 96-well tissue culture-treated plate in Ham's F12 growth media (ThermoFisher #10-080-CM) supplemented with 10% donor bovine serum (Gemini Bio-Products #100-506), 100 U/mL penicillin; 100 ug/mL streptomycin; 2 mM L-glutamine (Gemini Bio-Products #400-110) and 0.2 mg/mL hygromycin B (GoldBio #31282-04-9). The cells are cultured at 37° C., 5% CO2 and 95% humidity. On the day of the assay, the media is aspirated and the cells are treated with 50 μL of 1.6 μM NKH477 (Sigma #N3290) plus various dilutions of compounds of the invention in assay buffer [1× Hank's Balanced Salt Solution (ThermoFisher #SH3058802), 0.5 mM HEPES pH 7.4, 0.1% bovine serum albumin, 0.2 mM 3-Isobutyl-1-methylxanthine (IBMX, VWR #200002-790)]. The cells are incubated for 20 minutes at 37° C. (the final concentration of the compounds of the invention are typically 0-10,000 nM). The cells are treated with 50 μL of lysis buffer (HRTF cAMP kit, Cisbio). The lysate is transferred to 384-well plates and cAMP detection and visualization antibodies are added and incubated for 1-24 hours at room temperature. The time-resolved fluorescent signal is read with a Tecan M1000Pro multiplate reader. The intracellular cAMP concentrations are calculated by regression to a standard curve and are plotted vs. the concentration of the compounds of the invention and the EC50 of the compounds are calculated using standard methods. All data manipulations are in GraphPad Prism v6.
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 456.5, ALogP 5.35, HBA 5, HBD 2, PSA 86.17, QED 0.43
Compound (SMILES): NCCCC[C@H](NC(=O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: GGAKLYWEFZCVIT-NIEMNNIISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate assessed as reduction in substrate hydroxylation incubated for 30 mins in presence of beta-NADPH measured by LC-MS/MS analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1439.82
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)cc3c2OCCCC3c2ccccc2)cc1
InChIKey: MIJWCIIAFVQEQD-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 516.61, ALogP 6.79, HBA 5, HBD 3, PSA 104.82, QED 0.24
Compound (SMILES): NCCCC[C@H](NC(=O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: GGAKLYWEFZCVIT-NIEMNNIISA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate assessed as reduction in substrate hydroxylation incubated for 30 mins in presence of beta-NADPH measured by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1439.82
Compound (SMILES): NCCCC[C@H](NC(=O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: GGAKLYWEFZCVIT-NIEMNNIISA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate assessed as reduction in substrate hydroxylation incubated for 30 mins in presence of beta-NADPH measured by LC-MS/MS analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1439.82
Compound (SMILES): NCCCC[C@H](NC(=O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: GGAKLYWEFZCVIT-NIEMNNIISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate assessed as reduction in substrate hydroxylation incubated for 30 mins in presence of beta-NADPH measured by LC-MS/MS analysis
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1439.82
Compound (SMILES): NCCCC[C@H](NC(=O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: GGAKLYWEFZCVIT-NIEMNNIISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate assessed as reduction in substrate hydroxylation incubated for 30 mins in presence of beta-NADPH measured by LC-MS/MS analysis
Measurement: IC50 = 63700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 1439.82
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)[C@H]2CC[C@@H](C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)CC2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: PZDYCVXJBYWTGR-CCWVTOFWSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 915.15, ALogP 5.63, HBA 6, HBD 4, PSA 157.02, QED 0.13
Compound (SMILES): Cc1c(NC(=O)c2nc3c(s2)CNCC3)cccc1-c1cccc2c1cnn2C
InChIKey: YZNGHFMKNFCAGE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 403.51, ALogP 3.9, HBA 6, HBD 2, PSA 71.84, QED 0.54
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2NC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccc(OC)cc5)[C@H](C(=O)N[C@@H]5C[C@H]5c5ccc(OC)cc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccc(OC)cc2)cc1
InChIKey: LLWJWUFOPMEICQ-MPNKUKEUSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1029.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: AIWZZYKBYSFAHD-QCOJBMJGSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human His-tagged LSD1(171 to 836 residues)/GST-tagged CoREST (308 to 440 residues) using H3K4 peptide as substrate by spectrophotometric analysis
Measurement: Ki = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 717.87, ALogP -1.55, HBA 9, HBD 11, PSA 276.96, QED 0.04
Compound (SMILES): CC(C)c1cccc(-c2cc(/C=C/C(=O)O)ccc2O)c1
InChIKey: CIHKFLQGYXDCJN-VQHVLOKHSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Inhibition of Nurr1-RXRalpha (unknown origin) by BRET assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 282.34, ALogP 4.28, HBA 2, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): O=C(NCCc1ccccc1F)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCc4ccccc4F)[C@H](C(=O)NCCc4ccccc4F)C3)cc2)C[C@H]1C(=O)NCCc1ccccc1F
InChIKey: VBRHBDOXNUYPDR-BMGLKWEPSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 933.02, ALogP 5.06, HBA 6, HBD 4, PSA 157.02, QED 0.09
Compound (SMILES): COc1nc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: IKQKQQSSMWYIEA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.51, ALogP 1.15, HBA 9, HBD 1, PSA 119.31, QED 0.76
Compound (SMILES): CN(C)C(=O)c1ccc(N2CCNCC2)cc1OC1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(C(C)(C)C)CC3)c2)CC1.Cl.Cl
InChIKey: YAXOXQGGSPBVAD-CNHNBJTMSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 659.92, ALogP 5.54, HBA 7, HBD 2, PSA 86.38, QED 0.39
Compound (SMILES): CC1(C)SCN(S(=O)(=O)c2ccccc2)[C@@H]1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(=O)O
InChIKey: XKLHCUGVLCGKKX-RBUKOAKNSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Inhibition of alpha2beta1 integrin-mediated cell adhesion to type 1 collagen in human platelets incubated for 30 mins in presence of ADP by microplate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 520.63, ALogP 1.6, HBA 6, HBD 4, PSA 144.91, QED 0.39
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CSCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: URLNLDYQABPXQL-ROUUACIJSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Inhibition of alpha2beta1 integrin-mediated cell adhesion to type 1 collagen in human platelets incubated for 30 mins in presence of ADP by microplate reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 492.58, ALogP 0.82, HBA 6, HBD 4, PSA 144.91, QED 0.41
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CCCC1CC(=O)N1
InChIKey: WVWFXRZTHLBYHT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 445.56, ALogP 5.47, HBA 4, HBD 1, PSA 56.79, QED 0.42
Compound (SMILES): Cc1c(NC(=O)c2nc3c(s2)CNCC3)cccc1-c1ccccc1
InChIKey: ZJYCPVSCDSVTJR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 349.46, ALogP 4.02, HBA 4, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): COc1ccc(-n2nc3c4ccc(F)cc4[nH]cc-3c2=O)cc1
InChIKey: BJJOWKOPRZRXQY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under more potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 309.3, ALogP 2.97, HBA 4, HBD 1, PSA 59.91, QED 0.62
Compound (SMILES): CC(=O)N1CCN2c3cc4c(N[C@H](C)c5cccc(C(F)(F)C(C)(C)O)c5F)nc(C)nc4cc3OC[C@H]2C1
InChIKey: ARWFFXGRORNNNM-CRAIPNDOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human recombinant SOS1 (residue 564-1049)/KRAS G12C mutant protein-protein interaction at incubated for 25 degC for 60 mins by homogeneous time-resolved fluorescence (HTRF) method
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 543.59, ALogP 4.54, HBA 7, HBD 2, PSA 90.82, QED 0.49
Compound (SMILES): CCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: HTODWWXMZCRGHA-MGTSSXCFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 849.04, ALogP 5, HBA 6, HBD 4, PSA 157.02, QED 0.12
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(SCc2ccccc2C)s1
InChIKey: JVKBYJNTDBLEKA-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.52, ALogP 3.81, HBA 8, HBD 1, PSA 80.66, QED 0.52
Compound (SMILES): Cc1c(C2=CCCCC2)cccc1-c1nc2c(s1)CNCC2
InChIKey: LACDGEPTMGYTPG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 310.47, ALogP 4.72, HBA 3, HBD 1, PSA 24.92, QED 0.87
Compound (SMILES): Cc1[nH]c(C(=O)N[C@H]2CCc3nc(NC(=O)[C@@H](NC(=O)c4cc(=O)c(O)c[nH]4)C(C)C)sc3C2)c(Cl)c1Cl
InChIKey: RGSYWFKWPTYADN-WLRWDXFRSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 581.48, ALogP 3.16, HBA 7, HBD 6, PSA 169.07, QED 0.25
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(COC4CC4)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: YAGWJHKKLYYWQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 461.59, ALogP 2.42, HBA 8, HBD 1, PSA 106.42, QED 0.67
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3=O)c2)CC1
InChIKey: CIDAXZZBCMGIGT-LPCSYZHESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 564.7, ALogP 4.23, HBA 6, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): Oc1ccc(-n2nc(-c3cc(O)c(O)c(O)c3)c3nc(-c4ccc(Cl)cc4)nnc32)cc1
InChIKey: NWOZLWOIUCHZHQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.84, ALogP 4.02, HBA 9, HBD 4, PSA 137.41, QED 0.3
Compound (SMILES): O=C1NCCCNCc2cccc(n2)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)O1
InChIKey: QHDHNVYJGXJIAV-GXTWGEPZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 356.43, ALogP 2.4, HBA 6, HBD 4, PSA 103.96, QED 0.58
Compound (SMILES): COc1cc(O)c(-c2c(O)cc(OC)c3c2C=C[C@](C)(CCC2=C(C)CCCC2(C)C)O3)c2c1O[C@](C)(CCC1=C(C)CCCC1(C)C)C=C2
InChIKey: KQFHENATOANHFY-PIYFIQLCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of C-terminal his tagged human PD-1/human Fc tagged PDL-1 interaction expressed in HEK293 cells incubated for 2 hrs AlphaScreen assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 682.94, ALogP 11.72, HBA 6, HBD 2, PSA 77.38, QED 0.26
Compound (SMILES): O=C1N[C@H]2C[C@@H](C2)OCc2cccc(n2)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)O1
InChIKey: LAQCQSKKZIRXFW-MHEUCROKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 369.43, ALogP 2.97, HBA 6, HBD 3, PSA 101.16, QED 0.66
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(SCC2CCCCC2)s1
InChIKey: POZOPHGWMLOFHU-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 369.54, ALogP 3.88, HBA 8, HBD 1, PSA 80.66, QED 0.61
Compound (SMILES): O=C1NCC/C(=N\Nc2ccccn2)c2c1[nH]c(Br)c2Br
InChIKey: SRKVYCDWNKZTOX-FBCYGCLPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 413.07, ALogP 2.88, HBA 4, HBD 3, PSA 82.17, QED 0.66
Compound (SMILES): CC(O)C(=O)N1CCC(c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: RFAHBZIBISXXTR-BCNBBXDVSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 623.77, ALogP 2.75, HBA 8, HBD 3, PSA 106.61, QED 0.41
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@@H]3CCNC3)c(C3CCCCC3)c2)CC1
InChIKey: KTKFYLCCPOUIDU-QDSLRZTOSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 >= 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 563.72, ALogP 3.62, HBA 6, HBD 2, PSA 77.15, QED 0.56
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(Cl)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: GFMAXHVMVVEZMW-WTKKUULGSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 623.28, ALogP 6.49, HBA 6, HBD 2, PSA 66.07, QED 0.37
Compound (SMILES): COC(=O)c1ccc(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc(Br)c(Br)[nH]2)cc1
InChIKey: PNZRVUNLSZGZSV-SFHVURJKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 579.25, ALogP 3.69, HBA 5, HBD 4, PSA 120.52, QED 0.3
Compound (SMILES): C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2CC[C@H](C)[C@H](/C(O)=C3\C(=O)[C@H](C(C)C)N([C@@H]4O[C@@H](C)[C@@H](OC(N)=O)[C@@H](OC(C)=O)[C@H]4OC)C3=O)[C@@H]12
InChIKey: NTNKQRBKOGURQE-BWWOCIMWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase ATPase activity assessed as decrease in release of inorganic phosphate using kinetoplast DNA as substrate incubated for 1 hr by malachite green dye based colorimetric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 941.9, ALogP 4.39, HBA 14, HBD 6, PSA 258.5, QED 0.06
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1cnn(-c2cc(NCc3ccccc3)ncn2)c1
InChIKey: IYKSHLWMQUOLQF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using histone as substrate in presence of ATP by luminescent ADP detection assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 386.42, ALogP 3.23, HBA 7, HBD 3, PSA 104.96, QED 0.44
Compound (SMILES): Oc1cc(-c2nn(-c3ccc(Cl)cc3)c3nnc(-c4ccc(Cl)cc4)nc23)cc(O)c1O
InChIKey: SXWAGOLOPBEBJF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.28, ALogP 4.97, HBA 8, HBD 3, PSA 117.18, QED 0.32
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(N4CCOC(C(F)(F)F)C4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: RZMCLAATZNDNKS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 523.32, ALogP 4.96, HBA 6, HBD 3, PSA 107.55, QED 0.45
Compound (SMILES): [2H]C1([2H])CC[C@@]2(COc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cc(O)cc6ccc(F)c(C#C)c56)c(F)c4n3)C[C@@]([2H])(F)CN12
InChIKey: SCLLZBIBSFTLIN-CTQNCCGTSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction incubated for 3 hrs by HTRF analysis
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): Cn1c(C(=O)Nc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)nc2c1CCNC2
InChIKey: BVDHGLDRMBILNY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 415.45, ALogP 2.63, HBA 7, HBD 2, PSA 101.2, QED 0.68
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: NVVAHCDYBZXBLB-KKFUNUIHSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 961.26, ALogP 8.12, HBA 6, HBD 4, PSA 157.02, QED 0.06
Compound (SMILES): O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)[C@H]2CC[C@H](C(=O)N3C[C@@H](C(=O)NCCc4ccc(F)cc4)[C@H](C(=O)NCCc4ccc(F)cc4)C3)CC2)C[C@H]1C(=O)NCCc1ccc(F)cc1
InChIKey: IPYJKNQUBLHWAO-BPLZTPAFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 939.06, ALogP 4.93, HBA 6, HBD 4, PSA 157.02, QED 0.1
Compound (SMILES): Cc1cn(-c2cncc(Cl)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: OEPNIHKANHUDFT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 389.86, ALogP 3.21, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): Cc1c(Nc2nccc3cc(CNCCO)cnc23)cccc1C1=CCCCC1
InChIKey: LJLVJVZWMANIBX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 388.52, ALogP 4.72, HBA 5, HBD 3, PSA 70.07, QED 0.51
Compound (SMILES): Oc1ccc(-n2nc(-c3cc(O)c(O)c(O)c3)c3nc(-c4ccccc4)nnc32)cc1
InChIKey: JFUMGZKRFFPJKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.39, ALogP 3.37, HBA 9, HBD 4, PSA 137.41, QED 0.33
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc3c(cc2n1)OCCO3
InChIKey: BOBULEHRWRKCQI-SNVBAGLBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human recombinant SOS1 (residue 564-1049)/KRAS G12C mutant protein-protein interaction at incubated for 25 degC for 60 mins by homogeneous time-resolved fluorescence (HTRF) method
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 404.39, ALogP 4.48, HBA 6, HBD 2, PSA 82.29, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)NCCCCCCCCCCCCCCCC
InChIKey: CYIUZHJALRVVSX-ABIHIYHTSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1125.64
Compound (SMILES): CC(=O)NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)c(Br)c32)N1
InChIKey: FXLYXLFCTRGBDR-YVMONPNESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 445.07, ALogP 1.01, HBA 4, HBD 4, PSA 115.45, QED 0.45
Compound (SMILES): O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)COCC(=O)N2C[C@@H](C(=O)NCCc3ccc(F)cc3)[C@H](C(=O)NCCc3ccc(F)cc3)C2)C[C@H]1C(=O)NCCc1ccc(F)cc1
InChIKey: SKTKKDGHMMGDMP-BMGLKWEPSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 900.97, ALogP 3.14, HBA 7, HBD 4, PSA 166.25, QED 0.1
Compound (SMILES): C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]cc(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2CC[C@H](C)[C@H](/C(O)=C3\C(=O)[C@H](C(C)C)N([C@@H]4O[C@@H](C)[C@@H](OC(N)=O)[C@@H](OC(C)=O)[C@H]4OC)C3=O)[C@@H]12
InChIKey: LGQLJKHATNDFOW-CZSJUKBWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase ATPase activity assessed as decrease in release of inorganic phosphate using kinetoplast DNA as substrate incubated for 1 hr by malachite green dye based colorimetric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 927.87, ALogP 4.08, HBA 14, HBD 6, PSA 258.5, QED 0.06
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2ccc(CNCCO)cn2n1
InChIKey: HAAAFQXGRNNCOP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 358.45, ALogP 3.45, HBA 5, HBD 2, PSA 62.45, QED 0.52
Compound (SMILES): COc1cccc(-c2cccc(NC(=O)c3nc4c(s3)CNCC4)c2C)c1F
InChIKey: IQRNZERCYLLZCW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 397.48, ALogP 4.16, HBA 5, HBD 2, PSA 63.25, QED 0.69
Compound (SMILES): C#CCNc1cc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)ccc1C(=O)N1C[C@@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)[C@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1
InChIKey: MCNMMHSPEJOHEP-ANVJNYDCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 962.16, ALogP 5.8, HBA 7, HBD 5, PSA 169.05, QED 0.08
Compound (SMILES): c1cncc(C[C@H]2[C@H](Oc3ccc(-c4ccc5[nH]ccc5c4)cn3)C3CCN2CC3)c1
InChIKey: YGUAOPWRSCDURL-AZGAKELHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 410.52, ALogP 4.71, HBA 4, HBD 1, PSA 54.04, QED 0.52
Compound (SMILES): CN(C)C(=O)c1ccc(N2CCNCC2)cc1OC1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(C(C)(C)C)CC3)c2)CC1.Cl.Cl
InChIKey: YAXOXQGGSPBVAD-CNHNBJTMSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki > 84000 nM (pChEMBL 4.076000213623047)
Descriptors: MW 659.92, ALogP 5.54, HBA 7, HBD 2, PSA 86.38, QED 0.39
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CCCC1CC(=O)N1
InChIKey: WVWFXRZTHLBYHT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 445.56, ALogP 5.47, HBA 4, HBD 1, PSA 56.79, QED 0.42
Compound (SMILES): COc1ccc(-n2nc3c4ccc(F)cc4[nH]cc-3c2=O)cc1
InChIKey: BJJOWKOPRZRXQY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under less potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 309.3, ALogP 2.97, HBA 4, HBD 1, PSA 59.91, QED 0.62
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(COC4CC4)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: YAGWJHKKLYYWQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 461.59, ALogP 2.42, HBA 8, HBD 1, PSA 106.42, QED 0.67
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3=O)c2)CC1
InChIKey: CIDAXZZBCMGIGT-LPCSYZHESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki > 84000 nM (pChEMBL 4.076000213623047)
Descriptors: MW 564.7, ALogP 4.23, HBA 6, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): O=C1N[C@H]2C[C@@H](C2)OCc2cccc(n2)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)O1
InChIKey: LAQCQSKKZIRXFW-MHEUCROKSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 369.43, ALogP 2.97, HBA 6, HBD 3, PSA 101.16, QED 0.66
Compound (SMILES): CC(O)C(=O)N1CCC(c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: RFAHBZIBISXXTR-BCNBBXDVSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 623.77, ALogP 2.75, HBA 8, HBD 3, PSA 106.61, QED 0.41
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@@H]3CCNC3)c(C3CCCCC3)c2)CC1
InChIKey: KTKFYLCCPOUIDU-QDSLRZTOSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 563.72, ALogP 3.62, HBA 6, HBD 2, PSA 77.15, QED 0.56
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(Cl)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: GFMAXHVMVVEZMW-WTKKUULGSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 623.28, ALogP 6.49, HBA 6, HBD 2, PSA 66.07, QED 0.37
Compound (SMILES): C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2CC[C@H](C)[C@H](/C(O)=C3\C(=O)[C@H](C(C)C)N([C@@H]4O[C@@H](C)[C@@H](OC(N)=O)[C@@H](OC(C)=O)[C@H]4OC)C3=O)[C@@H]12
InChIKey: NTNKQRBKOGURQE-BWWOCIMWSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 decatenation activity using kinetoplast DNA as substrate after 30 mins in presence of potassium glutamate by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 941.9, ALogP 4.39, HBA 14, HBD 6, PSA 258.5, QED 0.06
Compound (SMILES): Cc1cn(-c2cncc(Cl)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: OEPNIHKANHUDFT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P97952
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 389.86, ALogP 3.21, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]cc(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2CC[C@H](C)[C@H](/C(O)=C3\C(=O)[C@H](C(C)C)N([C@@H]4O[C@@H](C)[C@@H](OC(N)=O)[C@@H](OC(C)=O)[C@H]4OC)C3=O)[C@@H]12
InChIKey: LGQLJKHATNDFOW-CZSJUKBWSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 decatenation activity using kinetoplast DNA as substrate after 30 mins in presence of potassium glutamate by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 927.87, ALogP 4.08, HBA 14, HBD 6, PSA 258.5, QED 0.06
Compound (SMILES): c1cncc(C[C@H]2[C@H](Oc3ccc(-c4ccc5[nH]ccc5c4)cn3)C3CCN2CC3)c1
InChIKey: YGUAOPWRSCDURL-AZGAKELHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 410.52, ALogP 4.71, HBA 4, HBD 1, PSA 54.04, QED 0.52
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)C(C)(C)S
InChIKey: XJTVLNNVIZUFGI-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCOR2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.52, ALogP 3.37, HBA 5, HBD 3, PSA 84.23, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(COC4CC4)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: YAGWJHKKLYYWQN-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 461.59, ALogP 2.42, HBA 8, HBD 1, PSA 106.42, QED 0.67
Compound (SMILES): O=C1N[C@H]2C[C@@H](C2)OCc2cccc(n2)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)O1
InChIKey: LAQCQSKKZIRXFW-MHEUCROKSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 369.43, ALogP 2.97, HBA 6, HBD 3, PSA 101.16, QED 0.66
Compound (SMILES): C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2CC[C@H](C)[C@H](/C(O)=C3\C(=O)[C@H](C(C)C)N([C@@H]4O[C@@H](C)[C@@H](OC(N)=O)[C@@H](OC(C)=O)[C@H]4OC)C3=O)[C@@H]12
InChIKey: NTNKQRBKOGURQE-BWWOCIMWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using relaxed pBR322 DNA as substrate after 30 mins in presence of potassium glutamate by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 941.9, ALogP 4.39, HBA 14, HBD 6, PSA 258.5, QED 0.06
Compound (SMILES): Cc1cn(-c2cncc(Cl)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: OEPNIHKANHUDFT-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 389.86, ALogP 3.21, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]cc(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2CC[C@H](C)[C@H](/C(O)=C3\C(=O)[C@H](C(C)C)N([C@@H]4O[C@@H](C)[C@@H](OC(N)=O)[C@@H](OC(C)=O)[C@H]4OC)C3=O)[C@@H]12
InChIKey: LGQLJKHATNDFOW-CZSJUKBWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using relaxed pBR322 DNA as substrate after 30 mins in presence of potassium glutamate by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 927.87, ALogP 4.08, HBA 14, HBD 6, PSA 258.5, QED 0.06
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cccnc4)n3)cc2C(F)(F)F)CC1
InChIKey: JWOVGKOVFZNPSO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 414.44, ALogP 4.05, HBA 6, HBD 1, PSA 57.18, QED 0.7
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(COC4CC4)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: YAGWJHKKLYYWQN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 461.59, ALogP 2.42, HBA 8, HBD 1, PSA 106.42, QED 0.67
Compound (SMILES): CNc1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)n2)ccn1
InChIKey: KHBUJYBNSDDNHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 443.48, ALogP 4.09, HBA 7, HBD 2, PSA 69.21, QED 0.62
Compound (SMILES): O=C1N[C@H]2C[C@@H](C2)OCc2cccc(n2)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)O1
InChIKey: LAQCQSKKZIRXFW-MHEUCROKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using MBP as peptide substrate incubated for 2 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 369.43, ALogP 2.97, HBA 6, HBD 3, PSA 101.16, QED 0.66
Compound (SMILES): O=c1[nH]c(/C=C/c2cccc(F)c2)nc2ccccc12
InChIKey: ZFGIVIZXCYOWBK-CMDGGOBGSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.27, ALogP 3.23, HBA 2, HBD 1, PSA 45.75, QED 0.77
Compound (SMILES): C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2CC[C@H](C)[C@H](/C(O)=C3\C(=O)[C@H](C(C)C)N([C@@H]4O[C@@H](C)[C@@H](OC(N)=O)[C@@H](OC(C)=O)[C@H]4OC)C3=O)[C@@H]12
InChIKey: NTNKQRBKOGURQE-BWWOCIMWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using relaxed pBR322 DNA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 941.9, ALogP 4.39, HBA 14, HBD 6, PSA 258.5, QED 0.06
Compound (SMILES): C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]cc(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2CC[C@H](C)[C@H](/C(O)=C3\C(=O)[C@H](C(C)C)N([C@@H]4O[C@@H](C)[C@@H](OC(N)=O)[C@@H](OC(C)=O)[C@H]4OC)C3=O)[C@@H]12
InChIKey: LGQLJKHATNDFOW-CZSJUKBWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using relaxed pBR322 DNA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 927.87, ALogP 4.08, HBA 14, HBD 6, PSA 258.5, QED 0.06
Compound (SMILES): COc1nc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: IKQKQQSSMWYIEA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.51, ALogP 1.15, HBA 9, HBD 1, PSA 119.31, QED 0.76
Compound (SMILES): COc1ccc(-n2nc3c4ccc(F)cc4[nH]cc-3c2=O)cc1
InChIKey: BJJOWKOPRZRXQY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under more potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 309.3, ALogP 2.97, HBA 4, HBD 1, PSA 59.91, QED 0.62
Compound (SMILES): Cc1cn(-c2cncc(Cl)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: OEPNIHKANHUDFT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 389.86, ALogP 3.21, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): COc1ccc(-n2nc3c4ccc(F)cc4[nH]cc-3c2=O)cc1
InChIKey: BJJOWKOPRZRXQY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under less potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 309.3, ALogP 2.97, HBA 4, HBD 1, PSA 59.91, QED 0.62
Compound (SMILES): Cc1cn(-c2cncc(Cl)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: OEPNIHKANHUDFT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 389.86, ALogP 3.21, HBA 5, HBD 1, PSA 81.06, QED 0.74