lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C3CCCCC3)C2)n1
InChIKey: LWZDBJBYNKLOSM-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 395.5, ALogP 4.44, HBA 5, HBD 1, PSA 75.55, QED 0.78
Compound (SMILES): C=CC(=O)N1CCCC(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: UIJIOQITSXYSKV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 393.49, ALogP 3.32, HBA 4, HBD 2, PSA 90.98, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JEJNUQKMQGRUFC-GWNHAKGYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 5440.03
Compound (SMILES): CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2n[nH]c3ncc(-c4ccc(F)cc4C)cc23)c1F
InChIKey: AGLRIINNZBEUGM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.49, ALogP 4.73, HBA 5, HBD 2, PSA 104.81, QED 0.37
Compound (SMILES): CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nc(C56CCN(CC5)CC6)no4)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: RVFYCRCCTDEQQD-XMMPIXPASA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of recombinant human N-terminal GST-tagged HPK1 (1 to 346 residues) expressed in baculovirus infected Sf9 cells using NH2-fluorescein-RFARKGSLRQKNV-COOH as substrate incubated for 3 hrs in presence of ATP by by capillary electrophoresis method
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 567.65, ALogP 4.56, HBA 11, HBD 3, PSA 138.53, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NS(=O)(=O)c2cccnc2)c2cccc3c2CCN3C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2cccc(OC)c2)cc1
InChIKey: QGMVYQZGNKEWSS-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 849.97, ALogP 3.73, HBA 13, HBD 2, PSA 207.68, QED 0.15
Compound (SMILES): Cn1cc(-c2ccc3cnc(NC(=O)c4cnc5ccccc5c4)cc3c2)cn1
InChIKey: GUGOTVDQIVQZBF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 379.42, ALogP 4.44, HBA 5, HBD 1, PSA 72.7, QED 0.5
Compound (SMILES): COc1ccc2nnn(CC(=O)N[C@@H](C)c3ccc(C)cc3)c(=O)c2c1
InChIKey: MPFIBOVPLHCEFO-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 352.39, ALogP 1.99, HBA 6, HBD 1, PSA 86.11, QED 0.76
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5cc6c(N7CCCCC7)ccnc6[nH]5)c4n3)c2)C1
InChIKey: XKPFBOWVLVTCHT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 514.58, ALogP 5.39, HBA 6, HBD 2, PSA 89.62, QED 0.33
Compound (SMILES): CC(C)C1C(=O)N(C)CCN1c1ccc2[nH]nc(-c3cc4cnccc4s3)c2n1
InChIKey: GFJNDOUQAJRIKK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human N-terminal His6-tagged FGFR3 (447 to 761 residues) expressed in Sf21 cells using biotinylated EQEDEPEGDYFEWLE peptide as substrate preincubated for 4 hrs followed by substrate addition and measured after 1 hr in presence of ATP by FRET assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 406.52, ALogP 3.54, HBA 6, HBD 1, PSA 78.01, QED 0.56
Compound (SMILES): S=C(SSC(=S)N1CCC1)N1CCC1
InChIKey: XULYUMHEZZIICL-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.47, ALogP 2.35, HBA 4, HBD 0, PSA 6.48, QED 0.49
Compound (SMILES): COc1ccc(-c2cncc(Cl)c2N2CCC3(CCNC3=O)CC2)c2ccccc12
InChIKey: MTZSGYFLSTWNDM-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 421.93, ALogP 4.67, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)F
InChIKey: SLZOGJZVWHWZJT-YLNUKYHNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by plate-based planar patch clamp technique
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 490.55, ALogP 4.7, HBA 5, HBD 2, PSA 60.08, QED 0.47
Compound (SMILES): Cc1cc(-c2cnc3[nH]nc(-c4ccncc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: BTAYAKAKARNFJC-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.49, ALogP 4.75, HBA 4, HBD 1, PSA 74.77, QED 0.53
Compound (SMILES): Nc1nc2c([nH]1)c1c(c3[nH]c(N)nc32)[C@H](CNC(=O)c2[nH]cc(Br)c2Br)[C@H]1CNC(=O)c1[nH]cc(Br)c1Br
InChIKey: SVKXZUMEBFNDAX-PHDIDXHHSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 774.07, ALogP 4.35, HBA 6, HBD 8, PSA 199.18, QED 0.13
Compound (SMILES): C#CCN(C)CCCCCCOc1ccc2c(c1)CCCC2=O
InChIKey: GBPNXDSCKITWLI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 133.1 nM (pChEMBL 6.880000114440918)
Descriptors: MW 313.44, ALogP 3.71, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): C=CC(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: TWMKLBGOEVXSBH-UYAOXDASSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.99, ALogP 6.2, HBA 5, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O)C1=O
InChIKey: PYFQIOADNBQTIO-SACOPXEASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1790.26
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(CO)cc3)nc21)NO
InChIKey: BEHNRHQCNRVORU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 454.53, ALogP 2.28, HBA 9, HBD 3, PSA 125.63, QED 0.24
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: TZDNIHFDUKUIIF-JBRKIFEHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1065.29
Compound (SMILES): Cn1nc(CN2CCN(Cc3ccccc3)CC2)nc1-c1ccc(C(C)(C)C)cc1
InChIKey: ZIRGUXYFXQDKPH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 403.57, ALogP 4.1, HBA 5, HBD 0, PSA 37.19, QED 0.64
Compound (SMILES): CCc1ccc(NC(=O)N(CCN2CCOCC2)c2ccc3nc(NC(=O)Cc4ccccc4F)sc3c2)cc1
InChIKey: MPOHMRKVZTVTKA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate measured after 15 mins by fluorescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 561.68, ALogP 5.55, HBA 6, HBD 2, PSA 86.8, QED 0.28
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(OC3CN(C)C3)nccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: TUFJKIKQBHQQMT-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 434.86, ALogP 1.25, HBA 8, HBD 1, PSA 93.76, QED 0.63
Compound (SMILES): CCCC(C)Nc1nc(N)nc2cccnc12
InChIKey: PWJVWMXTULXVRU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 231.3, ALogP 2.21, HBA 5, HBD 2, PSA 76.72, QED 0.84
Compound (SMILES): Cc1ccsc1C(=CCCN(C)[C@H](CCO)C(=O)NCc1ccccc1Cl)c1sccc1C
InChIKey: IJIMBHRRVMFBCK-HSZRJFAPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 503.13, ALogP 5.9, HBA 5, HBD 2, PSA 52.57, QED 0.34
Compound (SMILES): O=C(CNC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)NO
InChIKey: KKQPPDLVGMTMLX-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 393.44, ALogP 1.15, HBA 5, HBD 3, PSA 90.9, QED 0.4
Compound (SMILES): C=CC(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1ccc(OC)cc1
InChIKey: WRKMVMOHGRAEQC-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 562.67, ALogP 4.3, HBA 6, HBD 3, PSA 113.93, QED 0.19
Compound (SMILES): COc1cc(/C=C2\Cc3ccc(NC(C)=O)cc3C2=O)ccc1O
InChIKey: HHQBGSQNDYNDBD-VGOFMYFVSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrate addition measured after 20 mins by fluorescence analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 323.35, ALogP 3.18, HBA 4, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): O=C(NO)c1ccc(CNC(c2ccccc2)c2nnnn2Cc2ccccc2)cc1
InChIKey: SRPKLZQNSPTYPM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 414.47, ALogP 2.72, HBA 7, HBD 3, PSA 104.96, QED 0.3
Compound (SMILES): CN(C)CCNc1ccc(Nc2nc(Oc3ccc4ccc(=O)[nH]c4c3)c3sccc3n2)cc1F
InChIKey: PPEOBKMPTFCLET-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate incubated for 20 mins by Mobility shift assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 490.56, ALogP 5.18, HBA 8, HBD 3, PSA 95.17, QED 0.28
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncc(CO)cc23)[C@@H](C)C1
InChIKey: DCIJFRLCJHZOHO-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.53, ALogP 3.63, HBA 5, HBD 1, PSA 69.56, QED 0.64
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCNC(=O)CCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: LCRABQSOXRDSSX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 1050.57
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3CCc2c[nH]c3ccccc23)n(C)c1=O
InChIKey: ATZZJVXUQAQOAR-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: EC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 364.41, ALogP 0.98, HBA 7, HBD 1, PSA 80.85, QED 0.59
Compound (SMILES): CC(C)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1cc(C(F)(F)F)[nH]n1)CC3
InChIKey: JQUDXJKLOKACNW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 376.38, ALogP 4.23, HBA 2, HBD 2, PSA 64.78, QED 0.7
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccc(F)cc1
InChIKey: HJFHBVCVDRZKOR-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 391.39, ALogP 3.72, HBA 7, HBD 2, PSA 105.44, QED 0.55
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C(=O)OC)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: VCLYGPVPCZNFFL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of kinase tracer178 from recombinant WEE1 (unknown origin) incubated for 1 hr by lanthascreen TR-FRET assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 544.62, ALogP 3.02, HBA 11, HBD 2, PSA 130.64, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIKey: UDPMDXUGCPQCIS-VAVYLYDRSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1.071 nM (pChEMBL 8.970000267028809)
Descriptors: MW 518.64, ALogP 5.33, HBA 5, HBD 1, PSA 92.78, QED 0.51
Compound (SMILES): CCCCCn1cc(-c2ccc(C(N)=O)cc2)nc1N.Cl
InChIKey: JMXAKWFFECHUFI-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 20240 nM (pChEMBL 4.690000057220459)
Descriptors: MW 272.35, ALogP 2.42, HBA 4, HBD 2, PSA 86.93, QED 0.79
Compound (SMILES): COc1cc(N2CCC3(CCN(Cc4cnc(NC(C)=O)s4)C3)C2)cc(C)n1
InChIKey: OPFUSZWWPACECA-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in HEK293 cells induced with human Tau P30IL mutant assessed as increase in O-GlcNAcylated protein levels measured after 6 hrs by Hoechst 33342 dye based fluorescence analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 401.54, ALogP 2.92, HBA 7, HBD 1, PSA 70.59, QED 0.83
Compound (SMILES): Cn1nc(CN2CCCC2)nc1-c1ccc(Cl)c(Cl)c1
InChIKey: WSVOYGJDMCHIRL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from sigma-1 receptor in human Jurkat cell membrane incubated for 2 hr by liquid scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 311.22, ALogP 3.38, HBA 4, HBD 0, PSA 33.95, QED 0.87
Compound (SMILES): N#Cc1cccc(Cc2cc(N)nc3[nH]nnc23)c1
InChIKey: WUXAUJNGHXFEJP-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 240 mM NaCl and 10 uM H2O2 by aminophenyl fluorescein based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 250.26, ALogP 1.4, HBA 5, HBD 2, PSA 104.27, QED 0.71
Compound (SMILES): CCC1(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CCCNC1
InChIKey: ICAYWDBIWWQYCA-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.87, ALogP 4.22, HBA 4, HBD 3, PSA 65.63, QED 0.66
Compound (SMILES): C=CCN(C)C(=O)c1cnc2[nH]cc(-c3cc(F)c4nccc(-c5cccnc5)c4c3)c2c1
InChIKey: AZOQPXZHXMVWNF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 437.48, ALogP 5.24, HBA 4, HBD 1, PSA 74.77, QED 0.38
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NTQLFZRCGXDOJL-FLIXOAOSSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 744.92, ALogP 0.71, HBA 9, HBD 10, PSA 247.55, QED 0.05
Compound (SMILES): C#CCN1CCCC(OC(=O)Nc2ccccc2)C1
InChIKey: ZMAXJNFYRWSNFA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 2.33, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C#Cc1nn(C[C@@H](C)CO)c2ncnc(N)c12
InChIKey: UTTLTITVYFAWCM-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by automated Qpatch electrophysiological assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.5, ALogP 4.02, HBA 7, HBD 3, PSA 118.95, QED 0.35
Compound (SMILES): COC(=O)c1sccc1Nc1nc(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ncc1[N+](=O)[O-]
InChIKey: OKGBWJJMHSWNRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 4175 nM (pChEMBL 5.380000114440918)
Descriptors: MW 551.55, ALogP 4.49, HBA 11, HBD 2, PSA 125.76, QED 0.24
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccncc4n3)C2)cc1
InChIKey: JVPPVCXAHQZJPI-QGZVFWFLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Protein Kinase Assay Condition A (Thiol Containing Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the three protein kinases. All kinase assays were performed in 96-well FlashPlates™ from PerkinElmer (Boston, Mass., USA) in a 50 μl reaction volume. The reaction cocktail was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer)5 μl of ATP solution (in H2O)5 μl of test compound (in 10% DMSO)20 μl enzyme/substrate mixThe assay for all protein kinases contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, ATP (variable concentrations, corresponding to the apparent ATP-Km of the respective kinase), [γ-33P]-ATP (approx. 9×1005 cpm per well), protein kinase (variable amounts), and substrate (variable amounts).
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 388.43, ALogP 2.48, HBA 6, HBD 2, PSA 100.11, QED 0.65
Compound (SMILES): CCC1CC(O)C(C)CN1C(=O)c1cc(OC)c2oc(NCc3cccc(Cl)c3)nc2c1
InChIKey: KSYBIDNUWVRWPY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 457.96, ALogP 4.72, HBA 6, HBD 2, PSA 87.83, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(F)cc5)n([C@H]5CCN(C(=O)OC(C)(C)C)C5)c4n3)cc2)CC1
InChIKey: VMYSQZAPKCRSPW-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S (unknown origin) using Poly (Glu, Tyr) as substrate measured after 40 mins by kinase-glo assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 587.7, ALogP 5.39, HBA 10, HBD 2, PSA 103.68, QED 0.31
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1-c1ccc(-c2ccccc2OC)cc1
InChIKey: SKFXFTFTNXXXBI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 413.47, ALogP 5.76, HBA 5, HBD 0, PSA 57.65, QED 0.38
Compound (SMILES): Cn1c(C(=O)c2c[nH]c3c(F)cccc23)nc2ccc(F)cc21
InChIKey: QLKHIHJMEWHCQU-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Modulation of PCSK9 in human HepG2 cells assessed as reduction in PCSK9 expression incubated for 24 hrs prior to compound washout followed by compound addition and measured after 24 hrs by ELISA
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 311.29, ALogP 3.56, HBA 3, HBD 1, PSA 50.68, QED 0.58
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@H](C)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: ZDYOGHURRMOUMQ-DOQBYECHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 388.46, ALogP 1.26, HBA 6, HBD 3, PSA 91.26, QED 0.72
Compound (SMILES): Nc1n[nH]c2cccc(C#Cc3cccc(NC(=O)c4cc(N5CCOCC5)cc(C(F)(F)F)c4)c3)c12
InChIKey: XTAVRPBOWLIGCW-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR-ABL (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 505.5, ALogP 4.65, HBA 5, HBD 3, PSA 96.27, QED 0.35
Compound (SMILES): OC1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: MPSLTENRYYMTRO-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of full-length human OGA expressed in Expi293 (HEK293) cells using 4-methylumbelliferyl-N-acetyl-beta-D-glucosaminide dihydrate as fluorogenic substrate preincubated with enzyme followed by substrate addition and measured every 5 mins for 60 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 2.09, HBA 5, HBD 2, PSA 61.28, QED 0.88
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCCC4)ccn2)C1
InChIKey: ASEPZBUAEOJUCM-DLBZAZTESA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay (ATP Concentration at Km): Activity of CDK9 was determined in-vitro using a mobility shift assay on a Caliper LC3000 reader (Caliper/PerkinElmer), which measures fluorescence of a phosphorylated and unphosphorylated fluorescent peptide substrate and calculates a ratiometric value to determine percent turnover. Phosphorylation of the peptide in the presence and absence of the compound of interest was determined. Enzyme/substrate/adenosine triphosphate (ATP) mix (3 nM CDK9/CycT1, 6 μM ATP, 1.5 μM CDK9 peptide substrate (FITC-X-GSRTPMY-NH2 (X: epsilon aminocaproic acid)), 50 mM HEPES (pH7.2), 1 mM dithiothreitol, 0.01% tween 20, 50 μg/mL bovine serum albumin, (final assay concentration)) (5 μl) was preincubated with 2 μl of compound for 15 minutes at 25° C. Reactions were initiated with 5 μl of 24 mM MgCl2 (10 mM final assay concentration) in buffer (50 mM HEPES (pH7.2), 1 mM dithiothreitol, 0.01% tween 20, 50 μg/mL bovine serum albumin, (final assay concentration) and incubated at 25° C. for 90 minutes and reactions were stopped by addition of 5 μl of Stop mix consisting of 65 mM HEPES (pH7.2), 35.5 mM EDTA, 0.227% Coatin Reagent 3 (Caliper/PerkinElmer), and 0.003% Tween. Phosphorylated and unphosphorylated substrate was detected by a Caliper LC3000 reader (Caliper/PerkinElmer) in the presence of separation buffer consisting of 100 mM HEPES (pH7.2), 15.8 mM EDTA, 0.1% Coatin Reagent 3 (Caliper/PerkinElmer), 0.015% Brij-35, 5% DMSO, and 5.6 mM MgCl2.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 381.48, ALogP 2.91, HBA 5, HBD 2, PSA 88.91, QED 0.85
Compound (SMILES): CS(=O)(=O)NCCCNC(=O)/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: ULFPINBDYNFTEP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) by enzymatic assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.25, ALogP 0.84, HBA 5, HBD 4, PSA 119.89, QED 0.18
Compound (SMILES): O=C1/C(=C/c2cn(Cc3ccc(Br)cc3)c3ncccc23)N2CCC1CC2
InChIKey: FLINLMFTCONTJO-NDENLUEZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor (unknown origin) by competitive binding assay
Measurement: Ki = 1107 nM (pChEMBL 5.960000038146973)
Descriptors: MW 422.33, ALogP 4.48, HBA 4, HBD 0, PSA 38.13, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)Oc3cccc([N+](=O)[O-])c3)cc2)c1
InChIKey: ZUHUXAJPBMMFHX-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 412.42, ALogP 3.92, HBA 6, HBD 1, PSA 115.61, QED 0.37
Compound (SMILES): CC(=O)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: VBXUAFKZCVKOQN-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 335.41, ALogP 2.99, HBA 5, HBD 3, PSA 82.7, QED 0.64
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CNCCN)c1
InChIKey: XAJTTWADQGUPEK-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.5, ALogP 2.82, HBA 7, HBD 3, PSA 106.06, QED 0.42
Compound (SMILES): CC(C)(N)CN(C1(c2ccc(F)c(C(F)(F)F)c2)CC1)S(C)(=O)=O
InChIKey: UEYWXIPGHUSHBK-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Kca3.1 in human erythrocytes
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 368.4, ALogP 2.83, HBA 3, HBD 1, PSA 63.4, QED 0.81
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: JSCWNFIGCHHELZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 547.38, ALogP 6.67, HBA 4, HBD 2, PSA 84.5, QED 0.35
Compound (SMILES): Cc1ccccc1-c1nc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: QAINHVMXBULJEN-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 16940 nM (pChEMBL 4.769999980926514)
Descriptors: MW 253.26, ALogP 3.45, HBA 3, HBD 1, PSA 71.82, QED 0.56
Compound (SMILES): Cn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OCc4ccc([N+](=O)[O-])cc4)cc2)CCC3)cc2sccc21
InChIKey: PUFXLEMABIMNCS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 552.66, ALogP 6.93, HBA 7, HBD 1, PSA 89.64, QED 0.17
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](COc4ccc(-c5nc6ccccc6[nH]5)cc4)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LZGDKAXDPCWWHF-YULMUCNISA-N
Target: Gap junction alpha-1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P17302
Assay: Inhibition of human Cx43 expressed in Escherichia coli LB2003 cells in medium containing 8 mM K+ and 10 uM IPTG by measuring cell growth after 18 hrs by plate reader
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 676.72, ALogP -3.66, HBA 16, HBD 11, PSA 300.29, QED 0.1
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: UWPHOWUNJFVNQS-QFIJLSENSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 830.04, ALogP -0.04, HBA 11, HBD 11, PSA 310.19, QED 0.06
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)cc1OC
InChIKey: PIALJPMQPCZAOU-RGVLZGJSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate measured after 10 mins by fluorometric based multimode microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.51, ALogP 3.68, HBA 8, HBD 1, PSA 89.88, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(/C=C2/OC(=O)c3cc(OC)c(OC)cc32)cc1O
InChIKey: RCXXHKWNERKHQF-VCHYOVAHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 369.42, ALogP 3.92, HBA 6, HBD 1, PSA 68.23, QED 0.78
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C3CCCCC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: UIDMHMNKHAKPDY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 489.65, ALogP 6.03, HBA 9, HBD 1, PSA 82.68, QED 0.36
Compound (SMILES): C[C@@H](Nc1ccn2ncc(NC(=O)Nc3ccc(O)cc3)c2n1)c1cc(F)ccc1F
InChIKey: XUWIELJQTJFGEY-GFCCVEGCSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Trk-C (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 424.41, ALogP 4.53, HBA 6, HBD 4, PSA 103.58, QED 0.35
Compound (SMILES): O=S1(=O)CCc2c(CN(CCO)Cc3cccc(Cl)c3)nn(-c3ccccc3F)c2O1
InChIKey: CYXHGAPIGNTYPM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 465.93, ALogP 2.92, HBA 7, HBD 1, PSA 84.66, QED 0.54
Compound (SMILES): OC[C@@H](Nc1ncnc2[nH]c(-c3ccncc3)cc12)c1ccccc1
InChIKey: NVVPROZYIDMHOY-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 331.38, ALogP 3.17, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(Sc2c[nH]c3ccccc23)cc(N2CCN(Cc3ccccc3)CC2)n1
InChIKey: XZLRXVBXYBMGQY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR2 expressed in Sf9 insect cells using Poly- (Glu4:Tyr)-biotin substrate incubated for 45 mins by Kinase Glo Plus Luminescence kinase assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 535.68, ALogP 6.08, HBA 6, HBD 3, PSA 89.18, QED 0.22
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)Nc3ccc(O)cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: KYVYNGLGHVVJKL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type recombinant HIV-1 His-tagged p66/p51 reverse transcriptase assessed as inhibition of [3H]dTTP incorporation using poly(rA)/oligo(dT) as templates incubated for 15 mins by MicroBeta scintillation counting method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 454.94, ALogP 5.23, HBA 4, HBD 3, PSA 99.26, QED 0.37
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(C2=CCC(C)N=C2OC)[nH]1
InChIKey: SDJVWHNPHYESEA-LZCZEWEUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 511.71, ALogP 4.84, HBA 6, HBD 2, PSA 99.68, QED 0.39
Compound (SMILES): COc1ccccc1CNCCCCCCn1ccc(=O)c(OCc2ccccc2)c1C
InChIKey: NOYYPSXZLJMCPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as inhibition constant using acetylthiocholine as substrate measured for 0.5 to 1.5 mins by Ellman's method
Measurement: Ki = 2787 nM (pChEMBL 5.550000190734863)
Descriptors: MW 434.58, ALogP 5.09, HBA 5, HBD 1, PSA 52.49, QED 0.38
Compound (SMILES): C[C@@H](c1nc2cc(F)ccc2[nH]1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: YDOCAFJSCXVJCI-OAGGEKHMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced human HeLa cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 391.46, ALogP 6.47, HBA 2, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccnc(Nc3cnn(CCOC)c3)n2)cc1
InChIKey: CKHJIDHRSXTJER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Mus musculus
UniProt: Q62137
Assay: Inhibition of JAK3 in mouse T cells assessed as reduction in IL2-stimulated cell proliferation measured after 72 hrs by MTS assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 364.41, ALogP 2.85, HBA 7, HBD 2, PSA 93.96, QED 0.6
Compound (SMILES): CC(C)Oc1ccccc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc12
InChIKey: VCBPMLSHIWJBBD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 116.2 nM (pChEMBL 6.929999828338623)
Descriptors: MW 549.63, ALogP 5.09, HBA 6, HBD 4, PSA 131.24, QED 0.2
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nc(Sc2c[nH]c3ccccc23)cc(N2CCCCC2)n1
InChIKey: GTFWXAUPBIZYFW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR2 expressed in Sf9 insect cells using Poly- (Glu4:Tyr)-biotin substrate incubated for 45 mins by Kinase Glo Plus Luminescence kinase assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 479.01, ALogP 6.4, HBA 5, HBD 3, PSA 85.94, QED 0.29
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNC3CCOCC3)ccc12
InChIKey: PQPZXNHMESKXRT-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 423.51, ALogP 3.2, HBA 6, HBD 2, PSA 80.93, QED 0.54
Compound (SMILES): COc1cc(OCCN2CC(CF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)C
InChIKey: OPSAUQHMFDUBTB-GDJIYFAZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 480.63, ALogP 4.84, HBA 5, HBD 1, PSA 53.62, QED 0.47
Compound (SMILES): CCCCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: DZFGZDONBWUGFD-KRWDZBQOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 417.55, ALogP 4.01, HBA 5, HBD 2, PSA 91.76, QED 0.59
Compound (SMILES): CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2n[nH]c3ncc(-c4ccc(C5N=NN=N5)cc4)cc23)c1F
InChIKey: JXOFHZZTGBRCRP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 524.51, ALogP 5.12, HBA 9, HBD 2, PSA 154.25, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1Cc1ccccc1
InChIKey: ALHTUCIRTROSED-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.6, ALogP 4.28, HBA 8, HBD 3, PSA 100, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: IRVUMLCDBXZCGN-NDMGGOCISA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 3 hrs by HTRF assay
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 1239.49
Compound (SMILES): CC[C@H](N[C@@H]1CC[C@@]2(OC)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O
InChIKey: FGPMICJYDSZBIT-AXENNSGJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 402.49, ALogP 1.65, HBA 6, HBD 3, PSA 91.26, QED 0.69
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC[C@@H](C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)C1
InChIKey: CWHZJISLECRIEV-NFBZFQPVSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 526.65, ALogP 2.94, HBA 7, HBD 1, PSA 102.73, QED 0.39
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n2cc(C3CCCC3)nc12
InChIKey: HWCSIGMWDASGSX-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 469.59, ALogP 4.6, HBA 8, HBD 2, PSA 87.45, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(F)ccc4n3)C2)cc1C
InChIKey: KXKAWIWAQIOGGO-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 419.46, ALogP 3.53, HBA 5, HBD 2, PSA 87.22, QED 0.62
Compound (SMILES): N#Cc1ccc(CCCc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIKey: RDORJWTZVFNEPH-INIZCTEOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 443.48, ALogP 2.68, HBA 6, HBD 1, PSA 109.88, QED 0.71
Compound (SMILES): COc1cccc2nc(Nc3cccc(NC(=O)c4cc(N5CCOCC5)cc(C(F)(F)F)c4)c3)ccc12
InChIKey: OPVITFRSYYOYJU-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human CRAF using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 522.53, ALogP 6.09, HBA 6, HBD 2, PSA 75.72, QED 0.32