lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn2nc(-c3cccc4ccoc34)sc2n1
InChIKey: GHVMHSIYDYQYQK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 255.3, ALogP 3.51, HBA 5, HBD 0, PSA 43.33, QED 0.52
Compound (SMILES): COC[C@@H](O)CNC(=O)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: SJZJTFDXJNCVEL-KRWDZBQOSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 471.48, ALogP 3.52, HBA 5, HBD 2, PSA 74.69, QED 0.49
Compound (SMILES): CC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3ccc(O)c(F)c3)ncc21
InChIKey: JDRBAWVQKUGQAM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and lipid substrate by Kinase-Glo plus luminescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 386.43, ALogP 4.66, HBA 6, HBD 2, PSA 87.58, QED 0.74
Compound (SMILES): Cc1cc(O)cc(O)c1C(=O)OCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2cc3c4c(c2O)CCCN4CCC3)cc1.[Br-]
InChIKey: ZVLXJFWTFBSGAQ-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol as substrate preincubated for 2 mins followed by substrate addition by UV-Vis spectrophotometry
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 655.9, ALogP 8.81, HBA 6, HBD 3, PSA 94.11, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: MZSPTWNHFQWXPZ-BICMFSSZSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1509.76
Compound (SMILES): Cc1ccc2c(-c3ccc4ccccc4n3)c[nH]c2c1F
InChIKey: BSOHGDSETRFFKP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 276.31, ALogP 4.83, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): Cc1c2cccn2c2cc(Cl)ccc2[n+]1C.[I-]
InChIKey: MRDFMDJCWHXKAH-UHFFFAOYSA-M
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 231.71, ALogP 2.88, HBA 1, HBD 0, PSA 8.29, QED 0.53
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1cccc(CN)c1
InChIKey: KQHGFOYAJNUCBA-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 511.63, ALogP 3.54, HBA 5, HBD 3, PSA 117.42, QED 0.47
Compound (SMILES): CCCCc1cc2c(O)cc(C3(CCCC)CCCC3)cc2oc1=O
InChIKey: BRUREEGRQNNTRT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 342.48, ALogP 5.84, HBA 3, HBD 1, PSA 50.44, QED 0.64
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(CC(C)C)cc43)c(F)c2)cc1
InChIKey: IGHCFYHJFSEPJZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 536.71, ALogP 5.99, HBA 4, HBD 1, PSA 66.48, QED 0.35
Compound (SMILES): O=C(CSc1nc2ccccc2n2cnnc12)Nc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: KJDTWMIQHFJHHO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 499.51, ALogP 4.17, HBA 9, HBD 2, PSA 144.42, QED 0.19
Compound (SMILES): Cc1nc2c([C@@H](C)c3ccc(C(F)(F)F)cc3)nn(CCC(F)(F)F)c2c(=O)[nH]1
InChIKey: NUXIXNIJGPRTBX-VIFPVBQESA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: PDE2 Inhibition Assay: In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. Rhesus PDE2A3 was amplified from rhesus macaque brain cDNA (Biochain Institute, Hayward, Calif.) using primers based on human PDE2A sequence (accession NM_002599.3) where the forward primer containing a Kozak consensus was 5′-gccaccatggggcaggcatgtggc-3′ and the reverse primer was 5′-tcactcagcatcaaggctgca-3′. Amplification with Easy-A High-Fidelity PCR cloning enzyme (Stratagene, La Jolla, Calif.) was 95° C. for 2 minutes followed by thirty three cycles of 95° C. for 40 seconds, 52° C. for 30 seconds, and 72° C. for 2 minutes 48 seconds. Final extension was 72° C. for 7 minutes. The PCR product was TA cloned into pcDNA3.3-TOPO (Invitrogen, Carlsbad, Calif.) according to standard protocol. A consensus sequence was developed from multiple clones and then deposited into GenBank (EU812167). AD293 cells (Stratagene, La Jolla, Calif.) with 70-80% confluency were transiently transfected with rhesus PDE2A3/pcDNA3.3-TOPO using Lipofectamine 2000 according to manufacturer specifications (Invitrogen, Carlsbad, Calif.). Cells were harvested 48 hours post-transfection and lysed by sonication (setting 3, 10×5 sec pulses) in a buffer containing 20 mM HEPES pH 7.4, 1 mM EDTA and Complete Protease Inhibitor Cocktail Tablets (Roche, Indianapolis, Ind.). Lysate was collected by centrifugation at 75,000×g for 20 minutes at 4° C. and supernatant utilized for evaluation of PDE2 activity. The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunnyvale, Calif. (product # R8139). IMAP® technology has been applied previously to examine the effects of phosphodiesterase inhibitors (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). Assays were performed at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. Solutions of test compounds were prepared in DMSO and serially diluted with DMSO to yield 8 μL of each of 10 solutions differing by 3-fold in concentration, at 32 serial dilutions per plate. 100% inhibition is determined using a known PDE2 inhibitor, which can be any compound that is present at 5,000 times its Ki value in the assay described below, such as Bay 60-7550 (Ki-0.2 nM) at 1 μM concentration for 100% inhibition. Bay 60-7550 was obtained from Axxora via Fisher Scientific (cat# ALX-270-421-M025/cat#NC9314773). Put another way, any compound with Ki of 0.2 to about 2 nM could be used at 1 to 10 μM. 0% of inhibition is determined by using DMSO (1% final concentrations).
Measurement: Ki = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 418.34, ALogP 4.55, HBA 4, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): CC1(C)C(=O)Nc2c(N)cccc21
InChIKey: KRKXEHWYUYXQDH-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45 mins followed by ATP addition and then later incubated with substrate for 90 mins by absorption spectrophotometric assay
Measurement: IC50 > 300000 nM (pChEMBL 3.5230000019073486)
Descriptors: MW 176.22, ALogP 1.5, HBA 2, HBD 2, PSA 55.12, QED 0.59
Compound (SMILES): C=C(F)C(=O)N1CCN(c2cc(C(=O)N[C@H](C)CN(C)C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
InChIKey: QXLNVNBZCDAOMP-BVAGGSTKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated KRAS G12C mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human recombinant SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 597.74, ALogP 4.2, HBA 7, HBD 1, PSA 95.81, QED 0.39
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)n2ccc3c(N4CCNCC4)nc4ccccc4c32)cc1
InChIKey: UJZCWBQXJZDXLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 434.57, ALogP 3.96, HBA 6, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): C#CCc1c(C)nn(-c2nc3ccccc3[nH]2)c1O
InChIKey: JUFJDKZXTBTVTJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal His6-tagged KDM4E (1 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-R3 preincubated for 10 mins followed by substrate addition by fluorescence based FDH-coupled assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 252.28, ALogP 1.94, HBA 4, HBD 2, PSA 66.73, QED 0.68
Compound (SMILES): COc1cccc(CNC(=O)c2cnc3ccc(-c4cnn(C)c4)cn23)c1
InChIKey: NQBSNOAQGWESIE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 361.41, ALogP 2.67, HBA 6, HBD 1, PSA 73.45, QED 0.59
Compound (SMILES): CC1CC(=O)c2c3c(n(CCc4ccccc4)c2C1)-c1cc(OCCCCCCCCOc2ccc4c(c2)-c2c(c5c(n2CCc2ccccc2)CC(C)CC5=O)C4=O)ccc1C3=O
InChIKey: BFZIPDUJTCRPFH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 transfected in human HEK293 cells assessed as inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 853.07, ALogP 11.53, HBA 8, HBD 0, PSA 96.6, QED 0.08
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: TZGBAANRHMTUSN-OVPJFHAQSA-N
Target: Frizzled-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14332
Assay: Agonist activity at frizzled-2 (unknown origin) expressed in human HEK293superTOP flash cells by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1425.59
Compound (SMILES): Nc1ccccc1-c1n[nH]c2cc(F)ccc12
InChIKey: PCBFSKZQVLNGJQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 227.24, ALogP 2.95, HBA 2, HBD 2, PSA 54.7, QED 0.63
Compound (SMILES): Oc1cccc2ccc(/C=C/c3ccc(OCCCN4CCCCC4)cc3)nc12
InChIKey: RUHQFFBMZLTIAM-XYOKQWHBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor by TR-FRET assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 388.51, ALogP 5.37, HBA 4, HBD 1, PSA 45.59, QED 0.55
Compound (SMILES): COc1cc(/C=C/C(=O)NCCc2c[nH]c3c2C(=O)C2=C(C3=O)c3c(C)ccc(OC)c3CC23C(=O)N(C)C(=O)N3C)cc(OC)c1
InChIKey: JKZYRAUTZQPACF-CSKARUKUSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 638.68, ALogP 3.37, HBA 8, HBD 2, PSA 147.34, QED 0.28
Compound (SMILES): CCN(CC)c1ccc(CN(CC(=O)c2ccc(Cl)c(Cl)c2)Cc2ccccc2)cc1
InChIKey: UESJKJPQJYLSQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPARgamma (unknown origin) expressed in human LNCaP cells assessed as suppression of pioglitazone-induced PPAR response element driven firefly luciferase activity measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 455.43, ALogP 6.72, HBA 3, HBD 0, PSA 23.55, QED 0.32
Compound (SMILES): Cc1c(Cc2ccc(F)c3ccncc23)c[nH]c1C(=O)NC1CC1
InChIKey: YGRHPEHRKKOSHW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.37, ALogP 3.49, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(F)cc3)n2)cc1
InChIKey: IXLHQWUQADBECR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 40 mins by HTRF assay
Measurement: IC50 = 31.25 nM (pChEMBL 7.5)
Descriptors: MW 405.36, ALogP 4.48, HBA 5, HBD 3, PSA 78.94, QED 0.55
Compound (SMILES): O=C(c1ccc(-c2n[nH]c3cc(F)ccc23)cc1)C(F)(F)F
InChIKey: NMZLZECAAYUSPH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 308.23, ALogP 4.11, HBA 2, HBD 1, PSA 45.75, QED 0.57
Compound (SMILES): O=C1CCCC2=C1C(c1ccc3c(c1)OCCO3)C1=C(N2)c2ccccc2C1=O
InChIKey: PKOPDGCMATXRPW-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 385.42, ALogP 3.76, HBA 5, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCCCC4)c3)ncc2C#N)s1
InChIKey: HQELVOAHMYHJLJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 419.56, ALogP 4.95, HBA 8, HBD 2, PSA 89.76, QED 0.6
Compound (SMILES): CCc1nc(-c2ccc3c(c2)CC[C@H]3NC(=O)c2cnn(C)c2)no1
InChIKey: IOVAZWDIRCRMTM-OAHLLOKOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethylation reaction incubated for 30 mins in presence of NADP by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.38, ALogP 2.45, HBA 6, HBD 1, PSA 85.84, QED 0.79
Compound (SMILES): CC[C@@]1(O)CCc2ccc(-n3c4nc(Nc5ccc(N6CCN(C)CC6)cc5)ncc4c(=O)n3CC3CC3)nc21
InChIKey: WTSKUGBRXJRFAE-SSEXGKCCSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 540.67, ALogP 3.43, HBA 10, HBD 2, PSA 104.34, QED 0.37
Compound (SMILES): Cc1[nH]c(C(=O)NC(C)c2nc[nH]n2)c(C)c1Cc1ccc(C(F)(F)F)nc1
InChIKey: GEOLZVCKBHGEIN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.39, ALogP 3.25, HBA 4, HBD 3, PSA 99.35, QED 0.62
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)c1
InChIKey: WRTIVQWHCXIVQC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 447.87, ALogP 6.76, HBA 6, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): Cc1cc(CNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1-c1cn(C)nc1C
InChIKey: UVMBQPYBPGOJBF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 405.29, ALogP 4.12, HBA 5, HBD 2, PSA 84.73, QED 0.64
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F
InChIKey: NZIWJSDISVLVPD-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fusion by luciferase assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 460.43, ALogP 4.2, HBA 4, HBD 1, PSA 81.22, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccnc(-c5ccsc5)c4)ccnc3c2)cc1
InChIKey: DVYYIZIMGWGNQB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 7.29 nM (pChEMBL 8.140000343322754)
Descriptors: MW 457.58, ALogP 6.17, HBA 6, HBD 1, PSA 71.95, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN)cc2)c(O)c1.Cl
InChIKey: DXZUMVYKZAXKLA-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of KLK6 (unknown origin) assessed as release of AMC fluorescent product using Boc-QAR-AMC as substrate incubated for 30 mins by microplate reader
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 256.31, ALogP 2.41, HBA 3, HBD 3, PSA 75.35, QED 0.79
Compound (SMILES): COc1cc(N/C(=N/O)c2ccc3oc4ccccc4c3c2)cc(OC)c1
InChIKey: BFUNFFQSUHHHFI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.39, ALogP 4.85, HBA 5, HBD 2, PSA 76.22, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(-c5nn[nH]c5C(=O)O)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: PKBYJQYJUTZLDS-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of recombinant human GOX expressed in Escherichia coli C41 (DE3) using glycolate as substrate preincubated for 10 mins followed by substrate addition measured by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 717.74, ALogP 5.31, HBA 10, HBD 4, PSA 207.04, QED 0.14
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)c1
InChIKey: MCLZOCFEIKBMBA-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 537.56, ALogP 5.83, HBA 5, HBD 3, PSA 84.97, QED 0.23
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)c1ccc(OC)cc1
InChIKey: IARCJDRDJIZMRC-KCHLEUMXSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of PTL (unknown origin)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 488.71, ALogP 8.04, HBA 5, HBD 0, PSA 61.83, QED 0.14
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2ccccc2Cl)n(-c2cccc(Cl)c2)n1
InChIKey: GAHQYQCPAIANJN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 416.35, ALogP 5.34, HBA 3, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): CCC[C@H](c1nc2ccc(Br)cc2c(=O)n1CC)N1CCN[C@H](C)C1
InChIKey: CCSYRVYORQUIJU-CXAGYDPISA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 407.36, ALogP 3.31, HBA 5, HBD 1, PSA 50.16, QED 0.83
Compound (SMILES): Cc1cccnc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: AYOHCINVWJKASV-NEPJUHHUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 72.01 nM (pChEMBL 7.139999866485596)
Descriptors: MW 327.38, ALogP 3.96, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@@H]3CCC[C@H](O)C3)n2)CC1
InChIKey: DNQLQDZACRVRIW-YIYPIFLZSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q91Y86
Assay: Inhibition of JNK1 in mouse RAW264.7 cells assessed as inhibition of c-Jun phosphorylation incubated for 30 mins by cellular assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 363.46, ALogP 1.66, HBA 7, HBD 4, PSA 122.39, QED 0.61
Compound (SMILES): CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIKey: UQSZXODZGWENSO-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 445.45, ALogP 3.35, HBA 7, HBD 1, PSA 88.83, QED 0.65
Compound (SMILES): COc1cnc(-n2c(C)cc3c(NC(=O)c4ccco4)cccc32)nc1NCc1cccc(B(O)O)c1
InChIKey: PWKWOWJJWMGZJN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 497.32
Compound (SMILES): Fc1cc2c(-c3ccc4c(-c5cncs5)cccc4n3)c[nH]c2c(F)c1F
InChIKey: PEVMORAZGXOGGJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 381.38, ALogP 5.92, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc2c1OC[C@@]2(C)c1ccccc1
InChIKey: GMGXRHSAKKNWSC-VNMLXUOPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.45, ALogP 2.88, HBA 3, HBD 2, PSA 67.43, QED 0.88
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(F)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: CSZPQXUAUHAYCD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 388.21, ALogP 4.33, HBA 4, HBD 3, PSA 95.08, QED 0.62
Compound (SMILES): Cl.Cl.O=S(=O)(NCc1ccccc1)c1cccc2c(NC3CCNCC3)cccc12
InChIKey: GDKFUIBUYYRHGO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 395.53, ALogP 3.48, HBA 4, HBD 3, PSA 70.23, QED 0.6
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2ccc(F)cc2Cl)n(-c2cccc(Cl)c2)n1
InChIKey: KNYGMMSMBKVOJM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.34, ALogP 5.47, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): COc1cccc(-c2c3oc(=O)c(C(=O)O)cc3cc3cc(C(=O)O)c(=O)oc23)c1
InChIKey: PCGUVDQXYAPRJC-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 408.32, ALogP 2.97, HBA 7, HBD 2, PSA 144.25, QED 0.38
Compound (SMILES): COc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)cc2)ccc1F
InChIKey: FRCFTYPXDVJTCJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 542.61, ALogP 4.03, HBA 8, HBD 2, PSA 137.4, QED 0.33
Compound (SMILES): C[C@@H]1CC[C@@H](Nc2nc(NC(C)(C)C)ncc2C(N)=O)C[C@H]1O
InChIKey: QBBRJRLJWXRSHQ-CKYFFXLPSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 321.43, ALogP 1.75, HBA 6, HBD 4, PSA 113.16, QED 0.67
Compound (SMILES): Cc1ccccc1CN1CC(C(N)=O)Oc2ccccc21
InChIKey: ZEYSHABRYXFKPH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.34, ALogP 2.25, HBA 3, HBD 1, PSA 55.56, QED 0.94
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)C(C)n2nnc3ccccc3c2=O)cc1
InChIKey: NQMCXXVXTHXFDB-LSLKUGRBSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 336.4, ALogP 2.54, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): COc1ccccc1NC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: BUHCJOXGBKXOAM-HVCZEUJQSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus
UniProt: P59594
Assay: Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected human 293T/ACE2 cells assessed as inhibition of viral infection measured after 48 hrs by by luciferase reporter gene assay
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 1016.28
Compound (SMILES): Cc1ccc(C(=O)C=CNc2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: OXPCJRJHJOIZQD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 379.46, ALogP 5.66, HBA 4, HBD 1, PSA 46.92, QED 0.35
Compound (SMILES): CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1
InChIKey: GAWAWTVKYACVDV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.5, ALogP 4.01, HBA 7, HBD 0, PSA 61.94, QED 0.37
Compound (SMILES): CC(C)C(Cc1nnn[nH]1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: OCYUMGRKUROFGX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 377.42, ALogP 3.83, HBA 4, HBD 2, PSA 87.32, QED 0.55
Compound (SMILES): Cc1ccc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3)cc2)cc1
InChIKey: LPNNWYRGSJSHIN-KDURUIRLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 309.43, ALogP 4.81, HBA 3, HBD 0, PSA 21.59, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)CCc3cc(C4CC4)ccc32)cc1
InChIKey: BJNVHNJQZWOLAZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-GAK(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 336.39, ALogP 3.16, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: IFURGCWYCRDPMB-XIFFEERXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 615.64, ALogP 6, HBA 7, HBD 3, PSA 138.21, QED 0.17
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)c(Cl)c2)c2c(N)ncnc21
InChIKey: AGDRQXKCLKCKEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 587.06, ALogP 5.52, HBA 8, HBD 2, PSA 117.06, QED 0.27
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)N1CCCC1
InChIKey: LUUMJPDLULEIGC-FCHUYYIVSA-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 substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 411.59, ALogP 6.74, HBA 3, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2cnc[nH]2)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: WWEXZDKDLKXFSN-ZJJLARTKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 2201.49
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2c1CSCC2
InChIKey: OYTMAENHYAOVCR-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 554.72, ALogP 5.39, HBA 8, HBD 2, PSA 117.16, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)nc1
InChIKey: DXJWVHZCFQMEEU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 527.44, ALogP 3, HBA 6, HBD 3, PSA 125.46, QED 0.48
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2csc(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: MOGQFHVZOAUKJV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 1693 nM (pChEMBL 5.769999980926514)
Descriptors: MW 392.36, ALogP 4.78, HBA 4, HBD 2, PSA 79.29, QED 0.67
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: UOTKLTIZCNVGLS-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.33, ALogP 4.98, HBA 3, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): O=C(O)c1cc2cc(-c3cccs3)c(O)cc2oc1=O
InChIKey: ZWXRCOYMKLCVFG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 288.28, ALogP 2.93, HBA 5, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): C=CC(=O)N1CCN(c2cc(C(=O)NC3(C)CCCNC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
InChIKey: VEUVZMZIFQJIDK-HJYWNDIWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated KRAS G12C mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human recombinant SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 591.76, ALogP 4.09, HBA 7, HBD 2, PSA 104.6, QED 0.42
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)N1CCC2C(CCCN2c2ccnc(C(F)(F)F)n2)C1
InChIKey: DAQDDNYIMPDZDJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 467.92, ALogP 4.47, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)ccc1O
InChIKey: VWTCVPCATZPCSU-XTEPFMGCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 569.72, ALogP 3.35, HBA 7, HBD 4, PSA 142.19, QED 0.22
Compound (SMILES): CC1CN(c2ncc(-c3ccc(-c4cc(F)c5nn(C)cc5c4)cc3O)nn2)CCN1
InChIKey: YHFYLKGTHBSEFH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of endogenous Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by ELISA-based MSD electrochemiluminescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 419.46, ALogP 2.74, HBA 8, HBD 2, PSA 91.99, QED 0.53
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(Cl)cc1)C1=C(N2)c2ccccc2C1=O
InChIKey: VNCMKHPBMKAURP-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 361.83, ALogP 4.64, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): O=C(O)C1CCN1Cc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1
InChIKey: NGEKARVTORPSIN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 130.8 nM (pChEMBL 6.880000114440918)
Descriptors: MW 508, ALogP 5.79, HBA 7, HBD 2, PSA 83.92, QED 0.34
Compound (SMILES): CCOC(=O)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C
InChIKey: QEOHMNZSUMQZKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 328.39, ALogP 1.11, HBA 5, HBD 2, PSA 115.56, QED 0.6
Compound (SMILES): COC(=O)c1cn(C)c2ccc(-c3ccco3)cc12
InChIKey: GRERJGWCVMKGOG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 255.27, ALogP 3.22, HBA 4, HBD 0, PSA 44.37, QED 0.66
Compound (SMILES): Cc1ccc(C2=C(C(=O)NC3CCCC3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: SQVSECDLCXZASP-MHZLTWQESA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 568.56, ALogP 6.51, HBA 3, HBD 2, PSA 67.43, QED 0.22
Compound (SMILES): Fc1cc(-c2ccc3c(c2)OCC3)ccc1CO[C@H]1C[C@@H](N=C=S)C1
InChIKey: HLHZVZUDNHZYKI-HDICACEKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 355.43, ALogP 4.58, HBA 4, HBD 0, PSA 30.82, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CC#CC[C@@H](NC(=O)CN)C(=O)N[C@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: VSRMCPVTOJHMJM-LARGJRDBSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Agonist activity at human GABAB expressed in HEK293T cells co-transfected with human CaV2.2 channel assessed as inhibition of CaV2.2-mediated Ba2+ peak-current amplitude at -80 to 10 mV holding potential after 72 hrs by whole cell patch clamp assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1766.9
Compound (SMILES): [2H]C([2H])([2H])N1CC[C@H](NC(=O)c2cc(-n3ncc4cc(Nc5ccccc5Cl)c(F)cc43)cs2)C1
InChIKey: VYNVVWLFRMWZRV-VSLDJYOXSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.97, ALogP 5.06, HBA 6, HBD 2, PSA 62.19, QED 0.43
Compound (SMILES): CS(=O)(=O)NC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: HEGJOZNWXLIFNH-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 407.8, ALogP 3.63, HBA 4, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4)c2C)cc1OCc1cccc(C#N)c1
InChIKey: XCQTVZVQMAWANH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 1363 nM (pChEMBL 5.869999885559082)
Descriptors: MW 595.14, ALogP 6.54, HBA 6, HBD 3, PSA 95.41, QED 0.16
Compound (SMILES): c1ccc2c(-c3ccc4cncnc4c3)c[nH]c2c1
InChIKey: RQHBSKLTBOAVOK-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(N)n(Cc3ccccn3)c12
InChIKey: AEXWAWHGUXRIOO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.44, ALogP 3.89, HBA 8, HBD 1, PSA 104.88, QED 0.49
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(O)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: ITPKAVKSJPIEAO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 386.22, ALogP 3.9, HBA 5, HBD 4, PSA 115.31, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(NCc4cccnc4N(C)S(C)(=O)=O)c4c(F)c[nH]c4n3)cc2)CC1
InChIKey: JDXUZMBEMBLPTQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Poly(Glu,Tyr) and ATP as substrate measured after 40 mins by Kinase-Glo Plus luminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 539.64, ALogP 3, HBA 9, HBD 3, PSA 122.38, QED 0.31
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2ccc(NC(=O)CCN(C)C)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: JCIFEECNLRJKLT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 571.72, ALogP 4.55, HBA 5, HBD 3, PSA 114.61, QED 0.31
Compound (SMILES): COc1cc(N2CCN(CCCCCCCCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1
InChIKey: VXZHEHTYQPJJMH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK or histone H1 as substrate incubated for 2 hrs in presence of [gamma-33P]ATP by radioactive filter binding assay
Measurement: IC50 = 6337 nM (pChEMBL 5.199999809265137)
Descriptors: MW 922.13, ALogP 5.34, HBA 15, HBD 5, PSA 232.01, QED 0.05
Compound (SMILES): CC1(C)CC(=O)c2cnn(-c3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)c2C1
InChIKey: TZPIMBCRMVMBEE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 429.93, ALogP 4.48, HBA 5, HBD 1, PSA 81.06, QED 0.66