lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2c(C(=O)NCC(=O)O)nccc2n1-c1ccccc1
InChIKey: KKQBOTWYAPMCCL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 by fluorescence energy transfer analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 310.31, ALogP 1.54, HBA 5, HBD 2, PSA 97.11, QED 0.76
Compound (SMILES): CCC(Oc1ccccc1)C(=O)N(C[C@H]1CCCN1)c1ccc(NC(C)=O)cc1
InChIKey: RTKGOIKSYBAKJD-LCQOSCCDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.5, ALogP 3.59, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): O=C(O)CNC(=O)c1nccc2ccsc12
InChIKey: MSBVCCLENDLDHD-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 by fluorescence energy transfer analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 236.25, ALogP 1.11, HBA 4, HBD 2, PSA 79.29, QED 0.84
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)C1=CCN(c2ncccc2Cl)CC1
InChIKey: DKMCLCOKQSDNMP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 445.85, ALogP 3.8, HBA 5, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): Cc1cccc(OCCNC(=O)c2cnc3c(-c4ccc(C(C)C)cc4)cnn3c2C)c1
InChIKey: SBTMRBIZIQSRDV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 428.54, ALogP 4.95, HBA 5, HBD 1, PSA 68.52, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: RZQIBGXCHZEONC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor expressed in CHO-K1 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 327.38, ALogP 3.7, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): Cc1c(C(=O)NCCC2CCN(C3CCN(C)CC3)CC2)n[nH]c1NC(=O)c1ccccc1Cl
InChIKey: MIUCCHAKGXRSPS-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human bradykinin B1 receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 487.05, ALogP 3.55, HBA 5, HBD 3, PSA 93.36, QED 0.56
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): Nc1ccc(S(=O)(=O)N(CCNCCN(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)Cc2ccccc2)cc1
InChIKey: LGNWJMPLPCSVBL-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV1 protease expressed in Escherichia coli by fluorescence technique
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 593.78, ALogP 3.52, HBA 7, HBD 3, PSA 138.83, QED 0.15
Compound (SMILES): Nc1ccc(S(=O)(=O)N(CCCNCCCN(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)Cc2ccccc2)cc1
InChIKey: CSIOQOFYWKLKOC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant beta secretase 1 by fluorescence technique
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 621.83, ALogP 4.3, HBA 7, HBD 3, PSA 138.83, QED 0.13
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: GSPXPSPDVBRJRV-JHOKLZQASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 497.72, ALogP 2.61, HBA 7, HBD 3, PSA 96.09, QED 0.38
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21
InChIKey: JDKVLAUQQJFNTK-JHOKLZQASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 406.27, ALogP 2.66, HBA 7, HBD 3, PSA 96.09, QED 0.58
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
InChIKey: JUPXOEIJARYGJE-JHOKLZQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production treated 45 mins before forskolin challenge measured after 15 mins by radioimmunoassay relative to NECA
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 450.72, ALogP 2.77, HBA 7, HBD 3, PSA 96.09, QED 0.53
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc4ccccc34)nc(Cl)nc21
InChIKey: BOTLKWAQAFJQRW-KFXXHRTLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 421.89, ALogP 3.16, HBA 7, HBD 3, PSA 96.09, QED 0.44
Compound (SMILES): O=C(O)CNC(=O)c1nccc2[nH]cnc12
InChIKey: LMUVSOKCEWGNRC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 by fluorescence energy transfer analysis
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 220.19, ALogP -0.23, HBA 4, HBD 3, PSA 107.97, QED 0.66
Compound (SMILES): O=C(O)CNC(=O)c1nccc2c1nc(C(F)(F)F)n2-c1ccccc1
InChIKey: FKBSPCDHVFBPBL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 by fluorescence energy transfer analysis
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 364.28, ALogP 2.25, HBA 5, HBD 2, PSA 97.11, QED 0.74
Compound (SMILES): O=C(O)CNC(=O)c1nc(Cl)cc2c1ncn2-c1ccccc1
InChIKey: QDJJTRKXFXQFPP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 by fluorescence energy transfer analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 330.73, ALogP 1.89, HBA 5, HBD 2, PSA 97.11, QED 0.71
Compound (SMILES): O=C(O)CNC(=O)c1nc(-c2ccccc2)cc2c1ncn2-c1ccccc1
InChIKey: WGYLKBODGCGXHY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 by fluorescence energy transfer analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 372.38, ALogP 2.9, HBA 5, HBD 2, PSA 97.11, QED 0.56
Compound (SMILES): O=C(O)CNC(=O)c1ncc2c(I)cccc2c1O
InChIKey: FUMNLXHPILGSLC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 by fluorescence energy transfer analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 372.12, ALogP 1.36, HBA 4, HBD 3, PSA 99.52, QED 0.71
Compound (SMILES): O=C(O)CNC(=O)c1ncnc2c1ncn2-c1ccccc1
InChIKey: IAGSPPOEOWKYJZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 by fluorescence energy transfer analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 297.27, ALogP 0.63, HBA 6, HBD 2, PSA 110, QED 0.73
Compound (SMILES): O=C(O)CNC(=O)c1cccc2c1ncn2-c1ccccc1
InChIKey: AZLCNJNMRKWTND-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 by fluorescence energy transfer analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 295.3, ALogP 1.84, HBA 4, HBD 2, PSA 84.22, QED 0.77
Compound (SMILES): COc1ccc2cc(CCC(=O)Nc3ccccc3C(=O)O)ccc2c1
InChIKey: GXQUOHSHJSCVKV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor expressed in CHO-K1 cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 349.39, ALogP 4.12, HBA 3, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): O=C(CCc1ccc2cc(O)ccc2c1)Nc1ccccc1C(=O)O
InChIKey: HADIJBYYRMCRPA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor expressed in CHO-K1 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 335.36, ALogP 3.81, HBA 3, HBD 3, PSA 86.63, QED 0.66
Compound (SMILES): Nc1ccc2cc(CCC(=O)Nc3ccccc3C(=O)O)ccc2c1
InChIKey: YAFVCQKJCASWOT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor expressed in CHO-K1 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 334.38, ALogP 3.69, HBA 3, HBD 3, PSA 92.42, QED 0.62
Compound (SMILES): O=Cc1ccc2cc(CCC(=O)Nc3ccccc3C(=O)O)ccc2c1
InChIKey: RMAOMXOKPHPDJW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor expressed in CHO-K1 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 347.37, ALogP 3.92, HBA 3, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): CC(C)CN(CCNCCN(CC(C)C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: MWBLVINYKQGTQU-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV1 protease expressed in Escherichia coli by fluorescence technique
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 495.71, ALogP 3.27, HBA 5, HBD 1, PSA 86.79, QED 0.41
Compound (SMILES): CC(C)CN(CCNCCN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: BMXYVKCLBAGXOY-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV1 protease expressed in Escherichia coli by fluorescence technique
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 525.74, ALogP 2.43, HBA 7, HBD 3, PSA 138.83, QED 0.25
Compound (SMILES): O=C(Cc1ccccc1)N(CCNCCN(Cc1ccccc1)C(=O)Cc1ccccc1)Cc1ccccc1
InChIKey: LAEOAKVXHHPUIC-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant renin by fluorescence technique
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 519.69, ALogP 5.12, HBA 3, HBD 1, PSA 52.65, QED 0.24
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc([C@@H]3C[C@@H]4CC[C@]3(C)C4(C)C)cc1OC2(C)C
InChIKey: MMLKSIKVJTUKCI-SSEQUYIASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain synaptosome membrane
Measurement: Ki = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 380.57, ALogP 6.93, HBA 2, HBD 1, PSA 29.46, QED 0.54
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(ccc(C[C@H]3C[C@@H]4CC[C@]3(C)C4(C)C)c1O)OC2(C)C
InChIKey: KQEZXVRJZQXOKH-KZDWXYJUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain synaptosome membrane
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 394.6, ALogP 7.01, HBA 2, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(ccc(C[C@@H]3C[C@@H]4CC[C@]3(C)C4(C)C)c1O)OC2(C)C
InChIKey: KQEZXVRJZQXOKH-LPXVPRJBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain synaptosome membrane
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 394.6, ALogP 7.01, HBA 2, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C
InChIKey: CTNFTPUIYFUXBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist at human PPARgamma LBD expressed in human HEK293 cells cotransfected with GAL4-Luc assessed as transcriptional activation by luciferase reporter gene assay
Measurement: EC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 340.42, ALogP 4.39, HBA 3, HBD 2, PSA 66.76, QED 0.73
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(CCc2ccccc2)c(C(=O)O)c1O
InChIKey: UAMAHWUELDAAIA-LDADJPATSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 394.51, ALogP 5.82, HBA 3, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): CC1OCC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21
InChIKey: FKGRMAJNZNSGCJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Activity at progesterone receptor assessed as alkaline phosphatase activity in human T47D cells
Measurement: EC50 = 245.8 nM (pChEMBL 6.610000133514404)
Descriptors: MW 267.29, ALogP 2.58, HBA 3, HBD 2, PSA 77.91, QED 0.83
Compound (SMILES): CC1OCC(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21
InChIKey: AODRPDCFMBWYCQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Activity at progesterone receptor assessed as alkaline phosphatase activity in human T47D cells
Measurement: EC50 = 137.7 nM (pChEMBL 6.860000133514404)
Descriptors: MW 281.31, ALogP 2.59, HBA 4, HBD 1, PSA 67.05, QED 0.87
Compound (SMILES): CC1(C)OCC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21
InChIKey: KERXRLFGJZSNBC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Activity at progesterone receptor assessed as alkaline phosphatase activity in human T47D cells
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 281.32, ALogP 2.76, HBA 3, HBD 2, PSA 77.91, QED 0.84
Compound (SMILES): CCC(Oc1ccccc1)C(=O)N(C[C@H]1CCCN1)c1ccc(CC#N)cc1
InChIKey: XLZMEHIEMMBOQK-LCQOSCCDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.49, ALogP 3.7, HBA 4, HBD 1, PSA 65.36, QED 0.76
Compound (SMILES): CCC(Oc1ccccc1)C(=O)N(C[C@H]1CCCN1)c1cccc(OC)c1
InChIKey: SHNCOOYPYSACBH-OQHSHRKDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 3.64, HBA 4, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): CCC(Oc1ccccc1)C(=O)N(C[C@H]1CCCN1)c1cccc(SC)c1
InChIKey: QHERONJMPQIWPG-OQHSHRKDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.55, ALogP 4.35, HBA 4, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CCC(Oc1ccccc1)C(=O)N(Cc1ccccc1)C[C@H]1CCCN1
InChIKey: KFQRNRMSCSAZDG-YMBRHYMPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 352.48, ALogP 3.62, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CC(Oc1cccc(Cl)c1)C(=O)N(Cc1ccccc1)C[C@H]1CCCN1
InChIKey: ONEBFVOLCNKTSV-LRTDYKAYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 372.9, ALogP 3.89, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)C1=CCN(c2ncccc2F)CC1
InChIKey: NZJOFNVIKAMGMH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 429.4, ALogP 3.29, HBA 5, HBD 1, PSA 79.37, QED 0.76
Compound (SMILES): Cc1cccnc1N1CC=C(C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1
InChIKey: DYXUIRJHJRVUJH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 425.43, ALogP 3.46, HBA 5, HBD 1, PSA 79.37, QED 0.81
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)C1=CCN(c2nccs2)CC1
InChIKey: QGXDHKOLDBUTBI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 417.43, ALogP 3.21, HBA 6, HBD 1, PSA 79.37, QED 0.83
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)C1=CCN(c2ncccn2)CC1
InChIKey: VNTKWNRBZDNLIT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 412.39, ALogP 2.55, HBA 6, HBD 1, PSA 92.26, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)C2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: AXWNRMHVMNDHDL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 371.91, ALogP 4.89, HBA 3, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): Cc1ccc(OCCNC(=O)c2cnc3c(-c4ccc(C(C)C)cc4)cnn3c2C)cc1
InChIKey: UFCRTYHSRGWXJL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 428.54, ALogP 4.95, HBA 5, HBD 1, PSA 68.52, QED 0.42
Compound (SMILES): Cc1c(C(=O)NC(C)COc2ccccc2)cnc2c(-c3ccc(C(C)C)cc3)cnn12
InChIKey: DJSWNINDPRRCLC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor expressed in CHO cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 428.54, ALogP 5.03, HBA 5, HBD 1, PSA 68.52, QED 0.45
Compound (SMILES): Cc1c(C(=O)N[C@H](C)COc2ccccc2)cnc2c(-c3ccc(C(C)C)cc3)cnn12
InChIKey: DJSWNINDPRRCLC-GOSISDBHSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor expressed in CHO cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 428.54, ALogP 5.03, HBA 5, HBD 1, PSA 68.52, QED 0.45
Compound (SMILES): Cc1c(C(=O)N[C@@H](C)COc2ccccc2)cnc2c(-c3ccc(C(C)C)cc3)cnn12
InChIKey: DJSWNINDPRRCLC-SFHVURJKSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor expressed in CHO cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 428.54, ALogP 5.03, HBA 5, HBD 1, PSA 68.52, QED 0.45
Compound (SMILES): O=C(c1nc2ccccc2n1Cc1ccccc1)N1CCN(c2ccncc2)CC1
InChIKey: ZBNIJXJQGOXMPG-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.48, ALogP 3.44, HBA 5, HBD 0, PSA 54.26, QED 0.53
Compound (SMILES): CN1CCC(N2CCN(C(=O)c3nc4ccccc4n3Cc3ccccc3)CC2)CC1
InChIKey: VILOXEIUKQLLOD-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.56, ALogP 2.94, HBA 5, HBD 0, PSA 44.61, QED 0.65
Compound (SMILES): CN(Cc1ccc(C2=NCCN2)cc1)C(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: ZHWYOLRXGFKAQG-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 1016 nM (pChEMBL 5.989999771118164)
Descriptors: MW 423.52, ALogP 3.71, HBA 5, HBD 1, PSA 62.52, QED 0.51
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4cccnc34)ccc2Cl)c1
InChIKey: YHKPRNMRRSYRRC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 RT polymerase by SPA
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 411.25, ALogP 5.51, HBA 5, HBD 1, PSA 83.82, QED 0.47
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ccncc34)ccc2Cl)c1
InChIKey: KKDFGWKNYMTGFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 RT polymerase by SPA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 411.25, ALogP 5.51, HBA 5, HBD 1, PSA 83.82, QED 0.47
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4cnccc34)ccc2Cl)c1
InChIKey: BUECGHMIFPUORL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 RT polymerase by SPA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 411.25, ALogP 5.51, HBA 5, HBD 1, PSA 83.82, QED 0.47
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)c1
InChIKey: SVMHTBVIPYVDIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV reverse transcriptase K103N mutant assessed as BrdU incorporation by standard ECL assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 411.25, ALogP 5.51, HBA 5, HBD 1, PSA 83.82, QED 0.47
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccccc2)cc1O
InChIKey: YPGQBVBJFQCVKA-ORSZPIRQSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in african green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 348.49, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.44
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OCC(=O)N2
InChIKey: JJPAJQLMLIXBNX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Activity at progesterone receptor assessed as alkaline phosphatase activity in human T47D cells
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 295.34, ALogP 2.77, HBA 4, HBD 1, PSA 67.05, QED 0.88
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)C2(CCCCC2)OCC(=O)N3)[nH]1
InChIKey: VPPQGXDTYIQORE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Activity at progesterone receptor assessed as alkaline phosphatase activity in human T47D cells
Measurement: EC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 321.38, ALogP 3.68, HBA 3, HBD 2, PSA 77.91, QED 0.84
Compound (SMILES): CC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21
InChIKey: JCAYGZSCOFMVQK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Activity at progesterone receptor assessed as alkaline phosphatase activity in human T47D cells
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 349.42, ALogP 3.85, HBA 4, HBD 2, PSA 77.91, QED 0.74
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(c1cccs1)OCC(=O)N2
InChIKey: GTAVTWRIXVZPIC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Activity at progesterone receptor assessed as alkaline phosphatase activity in human T47D cells
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 363.44, ALogP 3.86, HBA 5, HBD 1, PSA 67.05, QED 0.75
Compound (SMILES): CC1(c2ccsc2)OCC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21
InChIKey: NMFFKMGRIJPQTE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Activity at progesterone receptor assessed as alkaline phosphatase activity in human T47D cells
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 349.42, ALogP 3.85, HBA 4, HBD 2, PSA 77.91, QED 0.74
Compound (SMILES): CC(Oc1ccccc1Cl)C(=O)N(C[C@H]1CCCN1)c1ccc(Cl)cc1
InChIKey: FWAXUBVNPCNDCQ-BZSJEYESSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 >= 10 nM (pChEMBL 8)
Descriptors: MW 393.31, ALogP 4.55, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): Cc1ccccc1CN(C[C@H]1CCCN1)C(=O)C(C)Oc1ccccc1
InChIKey: DLHZJWFNNURKBI-ROPPNANJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 352.48, ALogP 3.54, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): Cc1cccc(CN(C[C@H]2CCCN2)C(=O)C(C)Oc2ccccc2)c1
InChIKey: DLXCZGQIVQQTOM-ROPPNANJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 352.48, ALogP 3.54, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CC(Oc1ccccc1)C(=O)N(Cc1ccccc1Cl)C[C@H]1CCCN1
InChIKey: HXLRPJHMHZZHBD-UHUGOGIASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 372.9, ALogP 3.89, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CC(Oc1ccccc1)C(=O)N(Cc1cccc(Cl)c1)C[C@H]1CCCN1
InChIKey: XBTWVVKEPQZCNG-LRTDYKAYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.9, ALogP 3.89, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CCc1ccc(Nc2noc3c(C(=O)Nc4cncnc4)c(Cl)ccc23)cc1
InChIKey: ULZSRYYHCDZHHQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.83, ALogP 4.83, HBA 6, HBD 2, PSA 92.94, QED 0.5
Compound (SMILES): CCCc1ccc(Nc2noc3c(C(=O)Nc4cncnc4)c(Cl)ccc23)cc1
InChIKey: OGMTUBFKHFJFSD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 407.86, ALogP 5.22, HBA 6, HBD 2, PSA 92.94, QED 0.45
Compound (SMILES): COCC(NC(=O)c1cnc2c(-c3ccc(C(C)C)cc3)cnn2c1C)c1ccccc1
InChIKey: WZNPDANXKTZOLY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 428.54, ALogP 4.95, HBA 5, HBD 1, PSA 68.52, QED 0.45
Compound (SMILES): COCC(Cc1ccccc1)NC(=O)c1cnc2c(-c3ccc(C(C)C)cc3)cnn2c1C
InChIKey: CKMVPHVWDXGMBF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.56, ALogP 4.82, HBA 5, HBD 1, PSA 68.52, QED 0.42
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4ccccc4[nH]3)CC2)c2ccccc21
InChIKey: DHVUMOGGIQFYED-UWELNFAVSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 318.38, ALogP 4.29, HBA 3, HBD 1, PSA 54.98, QED 0.68
Compound (SMILES): O=C(NCC(=O)N1CCN(c2ccncc2)CC1)c1nc2ccccc2n1Cc1ccccc1
InChIKey: PYWXAEINDPWOMN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 454.53, ALogP 2.56, HBA 6, HBD 1, PSA 83.36, QED 0.48
Compound (SMILES): CN1CCC(N2CCN(C(=O)CNC(=O)c3nc4ccccc4n3Cc3ccccc3)CC2)CC1
InChIKey: GGFNJPZACRXIMC-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 474.61, ALogP 2.05, HBA 6, HBD 1, PSA 73.71, QED 0.59
Compound (SMILES): CN(Cc1ccc(C2=NCCN2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: SHKZPYVPIUETPG-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.57, ALogP 2.82, HBA 6, HBD 2, PSA 91.62, QED 0.41
Compound (SMILES): CCC(NC(=O)c1nc2ccccc2n1Cc1ccccc1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: JBYAAIASXHWJON-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 482.59, ALogP 3.34, HBA 6, HBD 1, PSA 83.36, QED 0.44
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4nc(N)ccc34)ccc2Cl)c1
InChIKey: KXDIHAQCVNNLIB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV reverse transcriptase K103N mutant assessed as BrdU incorporation by standard ECL assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 426.26, ALogP 5.09, HBA 6, HBD 2, PSA 109.84, QED 0.46
Compound (SMILES): CCO[C@@H](Cc1cccc(C2=NOC(c3ccc(Cl)cc3)C2)c1)C(=O)O
InChIKey: VAXOCQMUSKBFLO-GGYWPGCISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 373.84, ALogP 4.24, HBA 4, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2cccc(Cl)c2)c1)C(=O)O
InChIKey: WZMUCGPKYXXIFS-KWJZBXMYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 375.85, ALogP 4.31, HBA 4, HBD 1, PSA 68.12, QED 0.52
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccccc2Cl)c1)C(=O)O
InChIKey: ZDEZYNKXCWYEMB-KWJZBXMYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.85, ALogP 4.31, HBA 4, HBD 1, PSA 68.12, QED 0.52
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(c1ccsc1)OCC(=O)N2
InChIKey: OPPYDCXBDREGJT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Activity at progesterone receptor assessed as alkaline phosphatase activity in human T47D cells
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 363.44, ALogP 3.86, HBA 5, HBD 1, PSA 67.05, QED 0.75
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(c1ccco1)OCC(=O)N2
InChIKey: WZKWYTSJJZVJLU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Activity at progesterone receptor assessed as alkaline phosphatase activity in human T47D cells
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 347.37, ALogP 3.39, HBA 5, HBD 1, PSA 80.19, QED 0.77
Compound (SMILES): CCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21
InChIKey: DOUYVHLXGYRPAP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor assessed as progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 377.47, ALogP 4.25, HBA 5, HBD 1, PSA 67.05, QED 0.74
Compound (SMILES): CCCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21
InChIKey: XTAROWJGVVZCKA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor assessed as progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 391.5, ALogP 4.64, HBA 5, HBD 1, PSA 67.05, QED 0.7
Compound (SMILES): CC(C)C1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21
InChIKey: OMPAXBGTKFDCJZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor assessed as progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 391.5, ALogP 4.49, HBA 5, HBD 1, PSA 67.05, QED 0.72
Compound (SMILES): CC(Oc1ccccc1)C(=O)N(Cc1ccc(Cl)cc1)C[C@H]1CCCN1
InChIKey: DIPASAAPTXFVNF-LRTDYKAYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 372.9, ALogP 3.89, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CC(Oc1ccccc1Cl)C(=O)N(Cc1cccc(Cl)c1)C[C@H]1CCCN1
InChIKey: XNLMDBSIIYVFNI-KPMSDPLLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 407.34, ALogP 4.54, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CC(Oc1ccccc1Cl)C(=O)N(Cc1ccccc1Cl)C[C@H]1CCCN1
InChIKey: YQWXKWYDLZHJRV-OMOCHNIRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 407.34, ALogP 4.54, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CC(Oc1ccccc1Cl)C(=O)N(Cc1ccc(Cl)cc1)C[C@H]1CCCN1
InChIKey: IGHOXILLFNEXFN-KPMSDPLLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.34, ALogP 4.54, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CC(Oc1ccccc1Cl)C(=O)N(Cc1ccccc1)C[C@H]1CCCN1
InChIKey: BETCEOCHSYZOAW-UHUGOGIASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 372.9, ALogP 3.89, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CCCCc1ccc(Nc2noc3c(C(=O)Nc4cncnc4)c(Cl)ccc23)cc1
InChIKey: QVIYCFZMWZZTGW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 421.89, ALogP 5.61, HBA 6, HBD 2, PSA 92.94, QED 0.4
Compound (SMILES): CCCCCc1ccc(Nc2noc3c(C(=O)Nc4cncnc4)c(Cl)ccc23)cc1
InChIKey: UREWMXOEBIGNEP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 435.92, ALogP 6, HBA 6, HBD 2, PSA 92.94, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(Nc2noc3c(C(=O)Nc4cncnc4)c(Cl)ccc23)cc1
InChIKey: IYVUYLAUPKYTIO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.89, ALogP 5.56, HBA 6, HBD 2, PSA 92.94, QED 0.45
Compound (SMILES): O=C(Nc1cncnc1)c1c(Cl)ccc2c(Nc3ccc(C(F)(F)F)cc3)noc12
InChIKey: DJYCTTVILKPUFQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 433.78, ALogP 5.29, HBA 6, HBD 2, PSA 92.94, QED 0.45
Compound (SMILES): N#Cc1ccc2[nH]c([C@H]3CC[C@@]4(CC3)OC(=O)c3ccccc34)nc2c1
InChIKey: KSXPPFUDWFPGRM-HNSKJHPRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.39, ALogP 4.16, HBA 4, HBD 1, PSA 78.77, QED 0.67
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(Cl)ccc4[nH]3)CC2)c2ccccc21
InChIKey: MRAUSWDIGQKZKV-NJDVURJYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 352.82, ALogP 4.94, HBA 3, HBD 1, PSA 54.98, QED 0.63
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)c2ccccc21
InChIKey: PYZSWUKDRJKBGK-NJDVURJYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 386.37, ALogP 5.31, HBA 3, HBD 1, PSA 54.98, QED 0.58
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(Br)ccc4[nH]3)CC2)c2ccccc21
InChIKey: PLYOTASLPJALMJ-NJDVURJYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 397.27, ALogP 5.05, HBA 3, HBD 1, PSA 54.98, QED 0.59
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(-c5ccccc5)ccc4[nH]3)CC2)c2ccccc21
InChIKey: RLEIONAVHOEQSQ-AJHAWQTOSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 394.47, ALogP 5.95, HBA 3, HBD 1, PSA 54.98, QED 0.43
Compound (SMILES): CCC(NC(=O)c1nc2ccccc2n1Cc1ccccc1)C(=O)N1CCN(C2CCN(C)CC2)CC1
InChIKey: CKRRVTHRMWCRLQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 1303 nM (pChEMBL 5.880000114440918)
Descriptors: MW 502.66, ALogP 2.83, HBA 6, HBD 1, PSA 73.71, QED 0.54
Compound (SMILES): CN(CC(=O)N1CCN(c2ccncc2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: IGIPWYYCYCUTSL-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 1176 nM (pChEMBL 5.929999828338623)
Descriptors: MW 468.56, ALogP 2.9, HBA 6, HBD 0, PSA 74.57, QED 0.44
Compound (SMILES): CN1CCC(N2CCN(C(=O)CN(C)C(=O)c3nc4ccccc4n3Cc3ccccc3)CC2)CC1
InChIKey: MLLSBDSNNSENKU-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 488.64, ALogP 2.4, HBA 6, HBD 0, PSA 64.92, QED 0.53
Compound (SMILES): CCN(CC(=O)N1CCN(c2ccncc2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: NUWALMDPKZLJTN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 482.59, ALogP 3.29, HBA 6, HBD 0, PSA 74.57, QED 0.4
Compound (SMILES): CCO[C@H](Cc1cccc(C2=NOC(CCc3ccccc3)C2)c1)C(=O)O
InChIKey: HAMXNMHJIWXEJM-VGAJERRHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.45, ALogP 3.84, HBA 4, HBD 1, PSA 68.12, QED 0.73
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccccc2)c1)C(=O)O
InChIKey: ICVHDFVKDSAVBW-QTKYHAHDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 341.41, ALogP 3.66, HBA 4, HBD 1, PSA 68.12, QED 0.56
Compound (SMILES): CCO[C@@H](Cc1cccc(C2=NOC(c3ccccc3)C2)c1)C(=O)O
InChIKey: DDXOKUHUAQEPLL-GGYWPGCISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 339.39, ALogP 3.58, HBA 4, HBD 1, PSA 68.12, QED 0.84
Compound (SMILES): CCO[C@@H](Cc1cccc(-c2cc(-c3ccccc3)on2)c1)C(=O)O
InChIKey: OITZSTNPUSTLET-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 337.38, ALogP 4.04, HBA 4, HBD 1, PSA 72.56, QED 0.7
Compound (SMILES): CCO[C@H](Cc1cccc(/C(C)=N/OCc2ccccc2)c1)C(=O)O
InChIKey: ICVHDFVKDSAVBW-DDNKWHRWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 341.41, ALogP 3.66, HBA 4, HBD 1, PSA 68.12, QED 0.56
Compound (SMILES): O=C(O)c1[nH]c(C(=O)O)c(-c2c[nH]c3ccccc23)c1-c1c[nH]c2ccccc12
InChIKey: FZDVNXHYGMEEDT-UHFFFAOYSA-N
Target: Transcription factor HES-1 (SINGLE PROTEIN), Mus musculus
UniProt: P35428
Assay: Inhibition of Cy3-labeled mouse recombinant Hes1 (3-281) dimer formation expressed in Escherichia coli by microplate-based assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 385.38, ALogP 4.71, HBA 2, HBD 5, PSA 121.97, QED 0.31
Compound (SMILES): O=c1c2ccccc2n(Cc2ccccc2)c2ccccc12
InChIKey: HPZWRMSWPVJWGN-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 285.35, ALogP 4.2, HBA 2, HBD 0, PSA 22, QED 0.51
Compound (SMILES): COc1ccc(Cn2c3ccccc3c(=O)c3ccccc32)cc1
InChIKey: OTZXBHSGFYZPRH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 315.37, ALogP 4.21, HBA 3, HBD 0, PSA 31.23, QED 0.53
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1cccs1)(c1cccs1)OCC(=O)N2
InChIKey: LHEMFJILFRTVQP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor assessed as progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 431.54, ALogP 4.95, HBA 6, HBD 1, PSA 67.05, QED 0.5
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1ccco1)(c1ccco1)OCC(=O)N2
InChIKey: IBAKVWWTMBODDP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor assessed as progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 399.41, ALogP 4.01, HBA 6, HBD 1, PSA 93.33, QED 0.56
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)OCC(=O)N2
InChIKey: QVCTUHPLHIIYHT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor assessed as progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 419.48, ALogP 4.82, HBA 4, HBD 1, PSA 67.05, QED 0.52