lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCc1cccc(OC2CN(c3nc4ccc(C(C)NC(C)=O)cc4o3)C2)c1
InChIKey: HIDSUWDCKXDXGS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.54, ALogP 5.03, HBA 5, HBD 1, PSA 67.6, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C1CCC[N+]1(C)CC2.[I-]
InChIKey: MHQFIPMPNASAIS-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 218.32, ALogP 2.53, HBA 1, HBD 0, PSA 9.23, QED 0.66
Compound (SMILES): O=C(Nc1cc2cc(-c3c(Cl)cccc3Cl)ccc2cn1)C1CC1
InChIKey: CVRVCFVDHZISJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 357.24, ALogP 5.56, HBA 2, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cccc4cccnc34)cc12
InChIKey: LMLAFFRQUJEYQC-NDEPHWFRSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.56, ALogP 6.29, HBA 5, HBD 3, PSA 86.72, QED 0.27
Compound (SMILES): Fc1ccc(C(NC2CC3CCC(C2)N3CCN2CCCCC2)c2ccc(F)cc2)cc1
InChIKey: LGQAQZBVOZRDFW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting method
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 439.59, ALogP 5.13, HBA 3, HBD 1, PSA 18.51, QED 0.65
Compound (SMILES): O=c1[nH]c(-c2ccccc2)cn2c(=O)n(-c3ccc(O)cc3)nc12
InChIKey: KXUTUXRBHLNIBK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 320.31, ALogP 1.55, HBA 6, HBD 2, PSA 92.39, QED 0.59
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N1)C(=O)O
InChIKey: IVEOSHRMCGQQLS-XADMHWKFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at EYFP-fused human MC3R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 821.3 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1128.36
Compound (SMILES): O=C(/C=C/c1cnccc1-c1ccc2[nH]cnc2c1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: GHUGJYUFZCOUPW-XBXARRHUSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW480 cells assessed as reduction in IFN-gamma induced STAT1 phosphorylation at Ser727 residues preincubated for 2 hrs followed by IFN-gamma addition measured after 1 hr by In-cell western assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 439.52, ALogP 4.11, HBA 5, HBD 2, PSA 83.14, QED 0.44
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccccc3NC(=O)CCCCCCC(=O)NO)nc2n1C1CCCC1
InChIKey: DSTYYXCIANXBMC-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 535.65, ALogP 4.78, HBA 8, HBD 4, PSA 141.48, QED 0.15
Compound (SMILES): CN1C(Nc2nc3ccc(Cl)nc3s2)=NCC12CN1CCC2CC1
InChIKey: KJBHTEPFYURRRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5-HT3A receptor (unknown origin) assessed as decrease in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 362.89, ALogP 2.52, HBA 7, HBD 1, PSA 56.65, QED 0.79
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3C#N)CC2)nc2ccsc12
InChIKey: YMMBLYPKHCSZPV-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 520.66, ALogP 6.59, HBA 8, HBD 1, PSA 97.86, QED 0.27
Compound (SMILES): Cc1ccc(O)c(/N=C/c2coc3ccc(C)cc3c2=O)c1
InChIKey: CLUOPDHGXYKWPQ-DJKKODMXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 293.32, ALogP 3.87, HBA 4, HBD 1, PSA 62.8, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: OUNKXHZNGYZMNG-IZBQCXFTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 882.8, ALogP 3.33, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): COc1cc(C[C@@H]2C[C@H]2C(=O)O)c(Br)c(Br)c1OC
InChIKey: YKKJXISLEKOFOH-HTRCEHHLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 7.28 nM (pChEMBL 8.140000343322754)
Descriptors: MW 394.06, ALogP 3.49, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): COc1cc(-c2cc(C(=O)OCCOc3ccc4ccc(=O)oc4c3)nn2-c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: GNORNMPAKCRTJW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 621.62, ALogP 3.55, HBA 12, HBD 1, PSA 171.41, QED 0.13
Compound (SMILES): CCc1ccc(Oc2cccc(COc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c2)cc1
InChIKey: XDJHQZDENHWXGK-MHZLTWQESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 601.59, ALogP 5.03, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CCCC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
InChIKey: PLMVDZBEQUQDAZ-XVRWHRFDSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 10550 nM (pChEMBL 4.980000019073486)
Descriptors: MW 546.66, ALogP 2.52, HBA 9, HBD 3, PSA 142.89, QED 0.36
Compound (SMILES): CCCc1ccc(S(=O)(=O)Oc2ccc3c(C)c(C#N)c(=O)oc3c2)cc1
InChIKey: VITCGUPEINDHQO-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 383.43, ALogP 3.69, HBA 6, HBD 0, PSA 97.37, QED 0.49
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(=O)n(C)n2)C3)ccc2c1COC2=O
InChIKey: HXZFVRVFLVJAIU-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.53, ALogP 1.79, HBA 8, HBD 1, PSA 87.9, QED 0.73
Compound (SMILES): CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC(C)C)CC2)c2ncccc2c1.Cl.Cl
InChIKey: AIAIBZRYJIAVMC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced intracellular calcium mobilization at 100 nM pretreated for 30 mins followed by histamine addition measured for 1 min by Fluo-4-AM dye based FLIPR method
Measurement: Kd = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 475.7, ALogP 4.78, HBA 5, HBD 1, PSA 71.53, QED 0.42
Compound (SMILES): O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: SVJHNFDWKDAVEM-UCQKPKSFSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Binding affinity to porcine pancreatic lipase using p-nitrophenyl butyrate as substrate by dixon plot analysis
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 516.97, ALogP 6.34, HBA 7, HBD 0, PSA 98.34, QED 0.17
Compound (SMILES): N#C/C(=N\Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cc(-c2ccco2)on1
InChIKey: XYGDORZQPGGGPL-ZMOGYAJESA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 408.72, ALogP 4.78, HBA 7, HBD 1, PSA 104.42, QED 0.37
Compound (SMILES): CCOc1cc2nc(N3CCOCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: SUIIPMHKAIVHFW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.51, ALogP 2.38, HBA 8, HBD 1, PSA 71.98, QED 0.79
Compound (SMILES): Fc1ccc2c(Cc3c[nH]c4cc(F)ccc34)c[nH]c2c1
InChIKey: IBGKQBDEKQHWGJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 282.29, ALogP 4.52, HBA 0, HBD 2, PSA 31.58, QED 0.54
Compound (SMILES): CC(=O)c1ccc(OCCCCCN2CCN(c3ncccn3)CC2)cc1O
InChIKey: DBSHXBSQLAKRKN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence method
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 384.48, ALogP 2.76, HBA 7, HBD 1, PSA 78.79, QED 0.53
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccn3)nc3ccccc23)cc1OC
InChIKey: BZRLWWMWBRGZLP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780adr cells assessed as reduction in calcein AM levels preincubated for 30 mins followed by calcein AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.4, ALogP 4.45, HBA 6, HBD 1, PSA 69.16, QED 0.57
Compound (SMILES): CCCCCCCN1[C@@H]2CC[C@@H]1CC(c1cccc(O)c1)C2
InChIKey: MZSFHSYZSXEPLW-RTBURBONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 301.47, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)NC(=[Se])Nc1cc(S(N)(=O)=O)ccc1O
InChIKey: VKVIPXZZXYAXOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 456.34
Compound (SMILES): CSc1sc(C#N)c2c1-c1sncc1CC2
InChIKey: UXLMSZCUDFXGFP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 264.4, ALogP 3.56, HBA 5, HBD 0, PSA 36.68, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIKey: OFVLBAGOQYAEAS-XCVCLJGOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 370.35, ALogP 3, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(N)=O
InChIKey: FZGYWMZAOLFMOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.34, ALogP 3.37, HBA 3, HBD 1, PSA 55.98, QED 0.77
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(N4CCOCC4)cc3c21
InChIKey: BJZKHZYMZMHJEM-AWEZNQCLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in insect cells using ERMRPRKRQGSVRRRV peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 377.42, ALogP 3.56, HBA 6, HBD 0, PSA 56.07, QED 0.55
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(C(C)C)cc4)nn3c2)cc1
InChIKey: AUGDZUDMRWARAQ-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human PK-tagged GPR40 expressed in HEK293 cells assessed as EA-tagged beta-arrestin recruitment after 90 mins in presence of 1 % heat inactivated FBS by beta-galactosidase reporter gene assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 453.54, ALogP 5.68, HBA 5, HBD 1, PSA 76.72, QED 0.35
Compound (SMILES): O=C(CNc1cccc(C(=O)NCc2ccccc2)c1)N/N=C1\CCCc2cnccc21
InChIKey: JOJIACUBCDTHHJ-BYNJWEBRSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 427.51, ALogP 3.28, HBA 5, HBD 3, PSA 95.48, QED 0.5
Compound (SMILES): COc1ccc(NCc2nc(-c3ccncc3)n[nH]2)cc1
InChIKey: SDUVNAYDFAOYGC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 281.32, ALogP 2.49, HBA 5, HBD 2, PSA 75.72, QED 0.75
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)=O)CC[C@]5(C(N)=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: GNTQFXMOUJXIJM-JVRMVBBZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 499.74, ALogP 6.07, HBA 4, HBD 1, PSA 86.46, QED 0.48
Compound (SMILES): Cc1n[nH]c2ncc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(Cl)ccc3O)cc12
InChIKey: OCAAZMTTXWHARF-QHCPKHFHSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 471.95, ALogP 5.5, HBA 6, HBD 4, PSA 106.95, QED 0.26
Compound (SMILES): CCc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.NC(CO)(CO)CO
InChIKey: XMCQZKVWHICLBN-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 269.68, ALogP 2.29, HBA 4, HBD 1, PSA 72.44, QED 0.92
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nc5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: QODZCSPDZVDCSD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 706.75, ALogP 6.28, HBA 10, HBD 1, PSA 111.05, QED 0.16
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(Cc2ccncc2)C1
InChIKey: CHRQYHKDXOIBPC-SFHVURJKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 474.5, ALogP 2.13, HBA 7, HBD 2, PSA 112.98, QED 0.41
Compound (SMILES): COc1ccc(S(N)(=O)=O)c(-c2noc(N)c2S(N)(=O)=O)c1
InChIKey: LVLZEDSHLYHHOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP -0.77, HBA 8, HBD 3, PSA 181.6, QED 0.64
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CC2CC2)c(=O)n1Cc1cccc(C)c1
InChIKey: ZIKNBBFPGJTHCU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 390.44, ALogP 2.59, HBA 7, HBD 0, PSA 70.53, QED 0.53
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCCCCCCN1CCCC1
InChIKey: AMUTWSXNULHLCP-CZIZESTLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 478.68, ALogP 6.94, HBA 4, HBD 1, PSA 50.8, QED 0.21
Compound (SMILES): Nc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)c(Cl)c2)nn1-c1ncnc2sccc12
InChIKey: VZOLHGIHSNGTLK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated VEGFR2 phosphorylation at Y165 residues in HUVEC preincubated for 1 hr followed by VEGF addition measured after 5 mins by Western blot analysis
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 522.08, ALogP 4.56, HBA 10, HBD 2, PSA 101.02, QED 0.39
Compound (SMILES): Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIKey: FIKQZQDYGXAUHC-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 1 alpha1/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.91, ALogP 7.35, HBA 3, HBD 2, PSA 75.21, QED 0.29
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(NC(=O)c4cccc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1
InChIKey: UEJBWZOJPCFIOO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 613.11, ALogP 7.34, HBA 5, HBD 2, PSA 64.68, QED 0.23
Compound (SMILES): Cc1nn(-c2cncc(C(C)(C)O)c2)c2ccccc12
InChIKey: BGBQXEJJHWCXMW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 267.33, ALogP 2.96, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): CCn1nc(-c2cccc3ccccc23)cc1-c1cccnn1
InChIKey: XXLZMJLFLDTSHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 300.37, ALogP 4.18, HBA 4, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): Cc1cc(-n2nc(Cc3cc(F)cc(C(F)(F)F)c3)nc2C)ccc1C(N)=O
InChIKey: TYXSIXOYTBHZFA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 392.36, ALogP 3.73, HBA 4, HBD 1, PSA 73.8, QED 0.69
Compound (SMILES): COC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: RHWTYMNVPRIKLZ-PDLUNHRISA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15(pREP4) using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.6, ALogP 4.37, HBA 5, HBD 2, PSA 93.73, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cn(C)c4ccccc34)nc(OC)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: NRKNORNPWNVMFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR L858R mutant expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 123.4 nM (pChEMBL 6.909999847412109)
Descriptors: MW 529.65, ALogP 4.52, HBA 9, HBD 2, PSA 96.78, QED 0.27
Compound (SMILES): NCc1cccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)c1
InChIKey: RZOMTAPFIYLQIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin)
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 459.53, ALogP 6.55, HBA 3, HBD 3, PSA 83.38, QED 0.27
Compound (SMILES): O=C(CCC#Cc1ccc(O)cc1Cl)NC1=C(C(=O)O)CCCC1
InChIKey: SHTLFPHNBFSPOG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [5,6-3H]-nicotinic acid from recombinant human HCA2 receptor expressed in Flp-IN HEK cell membranes after 2 hrs by microbeta counting method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 347.8, ALogP 3.21, HBA 3, HBD 3, PSA 86.63, QED 0.73
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(CCCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
InChIKey: XLGXHAZZBBZHCL-NTCAYCPXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 492.67, ALogP 4.96, HBA 6, HBD 0, PSA 50.08, QED 0.28
Compound (SMILES): COc1cc(C(N)P(=O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O
InChIKey: ADINGBRUPHABQB-RGENBBCFSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 363.26, ALogP 0.34, HBA 8, HBD 5, PSA 199.24, QED 0.24
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: XWJOKKXDMHSILW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 384.44, ALogP 3.41, HBA 5, HBD 3, PSA 95.59, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: SVUZBYDIXUMDGY-LGNRGEMCSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated K-Ras G12C mutant (unknown origin) assessed as reduction in SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 2561.06
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccccc1F
InChIKey: FSZMUTUWUTYKLN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 594.5, ALogP 6.09, HBA 3, HBD 1, PSA 100.48, QED 0.22
Compound (SMILES): Fc1cccc(Nc2nc(-c3cccnc3)nc3ncccc23)c1
InChIKey: OWTAHAHHZYKFEQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 317.33, ALogP 3.97, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(C#CC3CCCC3)c3c(N)ncnc32)C1
InChIKey: VPZUDGJDZWMPDC-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 364.45, ALogP 2.3, HBA 6, HBD 1, PSA 89.93, QED 0.65
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCCCN2CCCCC2)cc1
InChIKey: NJJAMEFAQAHPGC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.75, ALogP 6.55, HBA 5, HBD 0, PSA 50.6, QED 0.23
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CNCC[C@@H]2O)c2cc(-c3ccccc3)sc12
InChIKey: ZZJBCGMTQHRATH-GJZGRUSLSA-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 patch clamp assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 368.46, ALogP 2.2, HBA 6, HBD 4, PSA 100.27, QED 0.57
Compound (SMILES): O=C(NCc1ccccc1)Nc1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: RAFDCMBISGTRKN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 399.46, ALogP 3.8, HBA 5, HBD 4, PSA 107.62, QED 0.38
Compound (SMILES): N#CC1C2CC3CC1CC(C2)C3(CC(=O)N1CC(O)C1)c1ccc(F)cc1
InChIKey: QEDBDZYQLPHVAM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 368.45, ALogP 2.86, HBA 3, HBD 1, PSA 64.33, QED 0.89
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCCn3cnnn3)c2)nc(C(F)(F)F)c1
InChIKey: ALSBOXSZNBMSCR-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.36, ALogP 1.77, HBA 8, HBD 2, PSA 120.84, QED 0.61
Compound (SMILES): Cc1ccccc1Nc1ncnc2cc(NC(=O)CCCCCCC(=O)NO)sc12
InChIKey: DFCKIDWUCNZKQX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC1 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 137.85 nM (pChEMBL 6.860000133514404)
Descriptors: MW 427.53, ALogP 4.53, HBA 7, HBD 4, PSA 116.24, QED 0.21
Compound (SMILES): N[C@@H](CCP(=O)(O)Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: ZJMMIQORYZRSFH-QMMMGPOBSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at mGlu7 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.22, ALogP 0.87, HBA 6, HBD 4, PSA 163.99, QED 0.33
Compound (SMILES): Cc1nc2ccc(-c3ccc(CN4CCC[C@@H]4CO)cc3)cc2n1C[C@H]1CCCO1
InChIKey: WQSNRUPTXRLHMZ-DHIUTWEWSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in ADP formation using sphingosine as substrate preincubated for 15 mins followed by substrate addition after 1 hr by transcreener-based fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 405.54, ALogP 4.15, HBA 5, HBD 1, PSA 50.52, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: GQXHZLUUXHPIAG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR2 (403 to 822 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 311.9 nM (pChEMBL 6.510000228881836)
Descriptors: MW 475.33, ALogP 5.25, HBA 7, HBD 2, PSA 94.6, QED 0.41
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)[nH]c2cc(Cl)ccc21
InChIKey: ZYDXDOJLAALCSU-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of recombinant human full length GST-tagged CDC25C expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 309.71, ALogP 3.27, HBA 3, HBD 1, PSA 67, QED 0.65
Compound (SMILES): Cc1cc(C2CN(C(=O)c3ccc(F)c(Cl)c3)CC(F)(F)C2)n2ncnc2n1
InChIKey: OFIUQGXBRDYVBY-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Enzymatic Assay: An IMAP TR-FRET-based phosphodiesterase assay was developed using the PDE2A isoform. IMAP technology is based on high-affinity binding of phosphate by immobilized metal (MIII) coordination complexes on nanoparticles. The IMAP binding reagent recognizes phosphate groups on AMP or GMP generated from cAMP or cGMP in a PDE reaction. Cyclic nucleotides that carry a phosphodiester bond and not a free phosphate are not recognized by the binding reagent. The time resolved fluorescence resonance energy transfer (TR-FRET) is afforded by a Terbium (Tb)-Donor pre-bound to the nanoparticles. FRET occurs when the fluorescent-labeled AMP or GMP product of a PDE reaction binds and comes into close proximity to the Tb-Donor complex. Due to the long lifetime of Tb fluorescence, detection can be run in time-resolved mode to reduce or eliminate interference from auto-fluorescent compounds.The IMAP TR-FRET PDE2A assay was performed in 1536-well white plates. A total of 250 pg per well of FLAG-tagged PDE2A1 (amino acids 2-941) was dispensed in 2.5 μL IMAP assay buffer consisting of 10 mM Tris pH 7.2, 10 mM MgCl2, 1 mM DTT, and 0.1% fatty acid free BSA. 30 nL of compound was then added from 1 mM stocks in DMSO using a Kalypsys Pintool. Plates were incubated for 5 min at room temperature before dispensing 1.5 μL of 533 nM FAM-cAMP substrate for a final concentration of 200 nM. Following a brief centrifugation, plates were incubated for 30 min at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent Tb complex to each well which was prepared according to manufacturer's recommendations (Molecular Devices). Plates were incubated an additional 90 minutes at room temperature and read on a Viewlux plate reader. All compounds were solvated at a concentration of 10 mM in DMSO and tested in 11-point half-log dose-response. Curve fitting and IC50 values were determined using a standard four parameter fit.PDE2
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 409.8, ALogP 3.49, HBA 5, HBD 0, PSA 63.39, QED 0.65
Compound (SMILES): NC(=O)Cn1cc2nccc(Nc3ccnc(-c4cc(F)ccc4F)c3)c2n1
InChIKey: AGQLXXKLYMUUBJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 380.36, ALogP 3, HBA 6, HBD 2, PSA 98.72, QED 0.55
Compound (SMILES): CN(C(=O)/C=C/c1ccccc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: UCOLCHXRQIESMZ-OGCUDJHDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-dhfr(-) cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 502.61, ALogP 2.99, HBA 6, HBD 3, PSA 93.47, QED 0.54
Compound (SMILES): Cc1sc(-c2cccc3ccccc23)cc1C(=O)N1CCC(CO)CC1
InChIKey: DFBAJMHPAOQEHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.5, ALogP 4.72, HBA 3, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4CCN(c5ncc(C(F)(F)F)cn5)C[C@H]4C)cn3)n2)s1
InChIKey: ZTRZRVOBPDZZDL-CYBMUJFWSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at recombinant rat TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 560.63, ALogP 5.18, HBA 10, HBD 1, PSA 100.03, QED 0.36
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)C1CCC2(CC1)OCC1(OO2)C2CC3CC(C2)CC1C3
InChIKey: AYLLCQPKGAMNHX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain (695-end residues) expressed in insect cells by Z'-Lyte assay
Measurement: IC50 = 112.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 575.11, ALogP 7.03, HBA 7, HBD 2, PSA 94.6, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2[Se][Se]c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: JMHGQKYPTKBXCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane carbonic anhydrase 9 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 650.54
Compound (SMILES): COCCN(C)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: JPACVVQGZVASKX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 389.5, ALogP 2.24, HBA 8, HBD 1, PSA 71.98, QED 0.74
Compound (SMILES): Cc1cc(-c2ccccc2Oc2ccccc2)c[nH]c1=O
InChIKey: ZQYOXBNCDYICCV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 277.32, ALogP 4.14, HBA 2, HBD 1, PSA 42.09, QED 0.78
Compound (SMILES): CCN(C(=O)c1cc(F)ccc1-n1nccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cn2)n1
InChIKey: RZCMTDYOBWWFIA-ZDUSSCGKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 9.45 nM (pChEMBL 8.029999732971191)
Descriptors: MW 439.43, ALogP 2.14, HBA 9, HBD 0, PSA 107.51, QED 0.43
Compound (SMILES): COc1ccc(CNC(=O)c2cccc(NCc3nnc(-c4ccncc4)[nH]3)c2)cc1
InChIKey: PNLQOSABVUZYHX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 414.47, ALogP 3.42, HBA 6, HBD 3, PSA 104.82, QED 0.41
Compound (SMILES): Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ccc(Cl)cn2)n1
InChIKey: BDRDKDJERFXQSP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 341.76, ALogP 3.27, HBA 6, HBD 1, PSA 89.89, QED 0.78
Compound (SMILES): C[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CCO1
InChIKey: CUVZGGCTBOIZBH-ZDUSSCGKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr in presence of 5 mM ATP by TR-FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 365.44, ALogP 3.18, HBA 6, HBD 1, PSA 76.16, QED 0.77
Compound (SMILES): Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)ncc(Cl)c12
InChIKey: ICXQHMRMBVPXKN-SNVBAGLBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 459.3, ALogP 2.7, HBA 9, HBD 2, PSA 127.99, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1
InChIKey: HNLMQCAPDINMPI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 558.64, ALogP 5.68, HBA 8, HBD 2, PSA 137.4, QED 0.25
Compound (SMILES): CCn1cc2nccc(Nc3cc(-c4cc(C)ccc4F)ncc3C)c2n1
InChIKey: BRZWIZLQTWSFTJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 361.42, ALogP 5.01, HBA 5, HBD 1, PSA 55.63, QED 0.55
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIKey: VZBPTZZTCBNBOZ-VJXVFPJBSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 436.41, ALogP -0.16, HBA 10, HBD 8, PSA 188.14, QED 0.28
Compound (SMILES): COC(=O)CCC[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(OC)cc(OC)c3)ccc2S1
InChIKey: WYDCZDVAVPUFHN-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as inhibition of LPS-stimulated TNFalpha production
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 505.59, ALogP 3.23, HBA 10, HBD 3, PSA 118.59, QED 0.18
Compound (SMILES): CC(C)(CC(O)(CNc1cccc2c(=O)[nH]ccc12)C(F)(F)F)c1cccc(F)c1O
InChIKey: ZANAAVXGSNLYBQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human glucocorticoid receptor expressed in baculovirus infected sf9 cells
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 438.42, ALogP 4.45, HBA 4, HBD 4, PSA 85.35, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1.Cl.Cl
InChIKey: FTTVULJNBJHIGM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 356.38, ALogP 4.53, HBA 3, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3C(C)(C)C)ccn2)c1
InChIKey: HBUKEWHDZXYDKQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 437.57, ALogP 5.37, HBA 6, HBD 3, PSA 91.93, QED 0.34
Compound (SMILES): COc1cc(-n2c(-c3cccs3)cc(/C=C3\SC(=O)NC3=O)c2-c2cccs2)ccc1-c1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: BBDJFYLWIIYIPJ-VIKGVABRSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of recombinant human His-tagged GAB (P56 to V602 residues) expressed in Escherichia coli C41(DE3)pLysS using glutamine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 667.82, ALogP 8.26, HBA 10, HBD 2, PSA 106.5, QED 0.17