lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4Cl)cc3)[nH]c2c1
InChIKey: BTFSQDGQHMPZAH-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 382.87, ALogP 4.95, HBA 3, HBD 1, PSA 62.82, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c1
InChIKey: LVGKQPIFJHEPLU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 408.48, ALogP 4.53, HBA 7, HBD 1, PSA 86.09, QED 0.45
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccco1
InChIKey: FFCHLPDCZLSLMW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.48, ALogP 4.53, HBA 7, HBD 1, PSA 86.09, QED 0.45
Compound (SMILES): CC(C)(C)[C@@H]1COC[C@H](COC(=O)N2CCC(CO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MSWDKLVRBJNSSU-QUCCMNQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 489.03, ALogP 2.99, HBA 6, HBD 1, PSA 96.38, QED 0.68
Compound (SMILES): CC1([C@@H]2COC[C@H](COC(=O)N3CCC(CO)CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YNBKEKSKMRNJDI-QUCCMNQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 487.02, ALogP 2.74, HBA 6, HBD 1, PSA 96.38, QED 0.66
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: ZGZGUAKCJRZXRV-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of fluorescent-labeled BID-BH3 peptide from human BCL-W expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant by fluorescence polarization-based competitive binding assay
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.65, ALogP 2.56, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)CC1
InChIKey: NNVQBCNICICYMD-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 374.65, ALogP 2.56, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)cc3Cl)C2=O)CC1
InChIKey: IMYYMBDKTCFMLO-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 374.65, ALogP 2.56, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CN1C(=O)C(F)(F)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: RNOXPGOBXVBJPY-VIFPVBQESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium accumulation assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 370.71, ALogP 2.84, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CN1C(=O)OC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: ONNLHBQOUYFFMZ-VIFPVBQESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium accumulation assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 336.7, ALogP 2.43, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CN1C(=O)COC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: AUZWZAYCELKNDY-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium accumulation assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 350.72, ALogP 1.83, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCCCl
InChIKey: SIQMBFPWOMGALT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.93, ALogP 5.06, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCCCCl
InChIKey: RJYVSMBQEZIIMQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 432.95, ALogP 5.45, HBA 5, HBD 1, PSA 59.81, QED 0.29
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CCc3ccc(C(C)(C)C)cc3)c2)[nH]1
InChIKey: YVVZPFOVFPLDMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 488.63, ALogP 6.87, HBA 4, HBD 2, PSA 70.67, QED 0.28
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccco3)c2)[nH]1
InChIKey: KBHJILJMALXJKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 394.43, ALogP 4.85, HBA 5, HBD 2, PSA 83.81, QED 0.47
Compound (SMILES): COC(=O)c1oc2cccc(Cl)c2c1NC(=O)CCSc1ccccn1
InChIKey: JGAQUIRVUFAAKA-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.85, ALogP 4.39, HBA 6, HBD 1, PSA 81.43, QED 0.5
Compound (SMILES): Cc1cc(Br)cc(C(=O)Nc2cnc3ccccc3c2)c1O
InChIKey: WTRGZQWCALKIIF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 357.21, ALogP 4.26, HBA 3, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1cc(Cl)cnc1Br
InChIKey: FUWZLXKTNAWQOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 362.61, ALogP 4.3, HBA 3, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): Cc1cnc(Cl)c(C(=O)Nc2cnc3ccccc3c2)c1
InChIKey: LPDSZXFVXAKHIO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 102.1 nM (pChEMBL 6.989999771118164)
Descriptors: MW 297.75, ALogP 3.84, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): Cc1[nH]nc(C(C)C)c1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: CHCNFXZXNLWZAK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 378.48, ALogP 2.85, HBA 7, HBD 3, PSA 94.65, QED 0.63
Compound (SMILES): C[C@H]1COC[C@H](C)N1c1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
InChIKey: ABIDZKZAFOTHFB-GRDNDAEWSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 384.48, ALogP 2.27, HBA 6, HBD 1, PSA 70.84, QED 0.88
Compound (SMILES): O[C@@H]1Cc2cccc(OCCF)c2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: QDERQSYUBLZZNW-FGZHOGPDSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cells after 60 mins
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 369.48, ALogP 3.74, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCCN(C)C)C(C)=O)cc1)c1ccccc1
InChIKey: CKNHHTRTDCIBGT-FLWNBWAVSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 539.68, ALogP 5.02, HBA 5, HBD 2, PSA 84.99, QED 0.35
Compound (SMILES): COc1cccc(NC(=O)Nc2cccn(Cc3cccc(Cl)c3)c2=O)c1
InChIKey: ZKNTYDJXODNADG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 383.84, ALogP 4.2, HBA 4, HBD 2, PSA 72.36, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)Nc2cccn(Cc3cccc(C)c3)c2=O)c1
InChIKey: SYQWPLPBPDBJDK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.42, ALogP 3.86, HBA 4, HBD 2, PSA 72.36, QED 0.72
Compound (SMILES): COc1cccc(N(C)C(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1
InChIKey: ILODTOTVCDWNCF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.86, ALogP 4.23, HBA 4, HBD 1, PSA 63.57, QED 0.7
Compound (SMILES): COc1cccc(C(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1
InChIKey: MUDZOJVQRGRXKL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.82, ALogP 3.81, HBA 4, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OCCCO)ccc31)OCO2
InChIKey: LKDZAJCVVWLFTK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 559.57, ALogP 4.09, HBA 8, HBD 3, PSA 144.52, QED 0.23
Compound (SMILES): Cc1nc(-c2ccc(N)cn2)nc(O)c1Cc1ccccc1
InChIKey: SSUVZQUMUSIYGV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.34, ALogP 2.73, HBA 5, HBD 2, PSA 84.92, QED 0.77
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cc(C(C)C)n1.Cl
InChIKey: IIAHRCHFWAORAO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human recombinant SERT receptor expressed in HEK293 cells
Measurement: IC50 = 1213 nM (pChEMBL 5.920000076293945)
Descriptors: MW 409.58, ALogP 3.47, HBA 5, HBD 1, PSA 61.36, QED 0.71
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cc(C(C)(C)C)n1.Cl
InChIKey: VZCUFERKHMSQLK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 423.61, ALogP 3.64, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4O)cc3)[nH]c2c1
InChIKey: RMUNBGWLEGVNIG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 364.43, ALogP 4.01, HBA 4, HBD 2, PSA 83.05, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4cc(Cl)ccc4F)cc3)[nH]c2c1
InChIKey: XTGIDEXZJSEWFK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 400.86, ALogP 5.09, HBA 3, HBD 1, PSA 62.82, QED 0.52
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2ccc(F)cc2)n1Cc1ccco1
InChIKey: AMVDJGCMMZTPBP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 412.45, ALogP 4.36, HBA 7, HBD 1, PSA 86.09, QED 0.45
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2cccc(F)c2)n1Cc1ccco1
InChIKey: MJMPSUKAJFRJLE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 412.45, ALogP 4.36, HBA 7, HBD 1, PSA 86.09, QED 0.45
Compound (SMILES): CC1([C@@H]2COC[C@H](COC(=O)N3CCC(N4CCCCC4)CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: UMWLKNMSOMCHSO-VWNXMTODSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 540.13, ALogP 3.99, HBA 6, HBD 0, PSA 79.39, QED 0.54
Compound (SMILES): CC1([C@@H]2COC[C@H](COC(=O)N3CCN(C(C)(C)CO)CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: MBQIBPDSTIZHQM-CTNGQTDRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 530.09, ALogP 2.42, HBA 7, HBD 1, PSA 99.62, QED 0.58
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3cccc(Cl)c3Cl)C2=O)CC1
InChIKey: DRZMRINCKLTNGP-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 374.65, ALogP 2.56, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): Cc1ccc(Cl)c(N2C(=O)C(Cl)=C(N3CCN(C)CC3)C2=O)c1Cl
InChIKey: FOCUDMADBACNHZ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 388.68, ALogP 2.87, HBA 4, HBD 0, PSA 43.86, QED 0.73
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccccc3Cl)C2=O)CC1
InChIKey: IELBMUKKAXCMGF-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 340.21, ALogP 1.91, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): Cc1cc(N2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3Cl)N(C)C2=O)ccn1
InChIKey: OSJTZAHNPKBDBA-HNNXBMFYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium accumulation assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.83, ALogP 3.62, HBA 3, HBD 1, PSA 65.54, QED 0.81
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCCBr
InChIKey: NPCGNSSUDUNRJM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 463.38, ALogP 5.22, HBA 5, HBD 1, PSA 59.81, QED 0.39
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCCF
InChIKey: HXRNRONSFRJKJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 402.47, ALogP 4.79, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)[nH]1
InChIKey: FMEHQLITWLBPPN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 480.57, ALogP 6.92, HBA 4, HBD 2, PSA 70.67, QED 0.26
Compound (SMILES): Cc1cc(Br)cc(C(=O)Nc2cnc3ccccc3c2)c1
InChIKey: HBJUXTLOOQRHBL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 112.6 nM (pChEMBL 6.949999809265137)
Descriptors: MW 341.21, ALogP 4.56, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1cc(Cl)c(O)nc1O
InChIKey: HTMRNERDPSZRFJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 315.72, ALogP 2.95, HBA 5, HBD 3, PSA 95.34, QED 0.68
Compound (SMILES): Cc1cccc(C(=O)Nc2cnc3ccccc3c2)c1O
InChIKey: AUVHLMQWGHYGQH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 278.31, ALogP 3.5, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCNCC3)nn2)n1
InChIKey: KHGITEBUGKISDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 399.89, ALogP 2.59, HBA 8, HBD 3, PSA 107.54, QED 0.6
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2cnc(N3CCNCC3)cn2)n1
InChIKey: CBXUCIVRWLMEBP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 399.89, ALogP 2.59, HBA 8, HBD 3, PSA 107.54, QED 0.6
Compound (SMILES): O[C@H]1Cc2cccc(OCCF)c2C[C@@H]1N1CCC(c2ccccc2)CC1
InChIKey: QDERQSYUBLZZNW-VXKWHMMOSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cells after 60 mins
Measurement: Ki = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 369.48, ALogP 3.74, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: YXUCEYHUMMDUOT-FLWNBWAVSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 552.68, ALogP 3.58, HBA 6, HBD 3, PSA 97.02, QED 0.37
Compound (SMILES): COc1cccc(Cn2cccc(NC(=O)Nc3cccc(OC)c3)c2=O)c1
InChIKey: PNKJULNXKJTBBY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.42, ALogP 3.56, HBA 5, HBD 2, PSA 81.59, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)Nc2cccn(Cc3ccc(F)cc3)c2=O)c1
InChIKey: XISOGWTUBSYWFC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 367.38, ALogP 3.69, HBA 4, HBD 2, PSA 72.36, QED 0.72
Compound (SMILES): COc1cccc(CC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1
InChIKey: DAMNZWZJWOFHHP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.85, ALogP 3.74, HBA 4, HBD 1, PSA 60.33, QED 0.71
Compound (SMILES): CCc1cccc(NC(=O)Nc2c(C)ccn(Cc3ccccc3Cl)c2=O)c1
InChIKey: NTMJMNGIUKCQCA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.89, ALogP 5.06, HBA 3, HBD 2, PSA 63.13, QED 0.63
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OCC(=O)O)ccc31)OCO2
InChIKey: PCEPXCZCOCDRRI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer
Measurement: IC50 = 284.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 559.53, ALogP 3.79, HBA 8, HBD 3, PSA 161.59, QED 0.26
Compound (SMILES): O=C(CCl)Nc1ccc(-c2nc(O)cc(C(F)(F)F)n2)nc1
InChIKey: YKJLXBHEZBZUHA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 332.67, ALogP 2.44, HBA 5, HBD 2, PSA 88, QED 0.84
Compound (SMILES): CCc1c(C)nc(-c2ccc(NC(=O)CCl)cn2)nc1O
InChIKey: JSCOYNFBLDNTGM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 306.75, ALogP 2.29, HBA 5, HBD 2, PSA 88, QED 0.85
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)CCl)cn2)nc(O)c1Cc1ccccc1
InChIKey: IDOAXXIIOYRVNH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.82, ALogP 3.32, HBA 5, HBD 2, PSA 88, QED 0.67
Compound (SMILES): Cc1cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)nc(C(C)(C)C)n1.Cl
InChIKey: LQJWRYRUWJQOAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human recombinant SERT receptor expressed in HEK293 cells
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 423.61, ALogP 3.64, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): Cc1cc(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)nc(C(C)(C)C)n1.Cl
InChIKey: JZFXKOMAODIEPN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human recombinant SERT receptor expressed in HEK293 cells
Measurement: IC50 = 6374 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.58, ALogP 3.25, HBA 5, HBD 1, PSA 61.36, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4cccc(Cl)c4F)cc3)[nH]c2c1
InChIKey: ZSOMFQKOOXTIDA-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 400.86, ALogP 5.09, HBA 3, HBD 1, PSA 62.82, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccncc4)cc3)[nH]c2c1
InChIKey: HZBKWRLKOSIYKI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 2473 nM (pChEMBL 5.610000133514404)
Descriptors: MW 349.42, ALogP 3.7, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2F)n1Cc1ccco1
InChIKey: BZVYWJOWPSFKOV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.45, ALogP 4.36, HBA 7, HBD 1, PSA 86.09, QED 0.45
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1Cc1ccco1
InChIKey: IJFZUVMDXGSVKZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.9, ALogP 4.87, HBA 7, HBD 1, PSA 86.09, QED 0.42
Compound (SMILES): O=C(OC1([C@H]2COC[C@@H](CC3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC2CCC(C1)N2
InChIKey: VZTDQEWJIVUVPC-FLQRSKGTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 510.06, ALogP 3, HBA 6, HBD 1, PSA 88.18, QED 0.63
Compound (SMILES): O=C(OC1([C@H]2COC[C@@H](CC3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC2CCC(C1)N2CCO
InChIKey: FJKZYQSIFVSZGU-HNYUPJOQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 554.11, ALogP 2.71, HBA 7, HBD 1, PSA 99.62, QED 0.53
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3cccc(Cl)c3)C2=O)CC1
InChIKey: UMJDJJMJMDGWRA-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 340.21, ALogP 1.91, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): Cc1cccc(N2C(=O)C(Cl)=C(N3CCN(C)CC3)C2=O)c1
InChIKey: JAWKGWGMMIPANC-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 319.79, ALogP 1.57, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)CC1
InChIKey: JMAKPLURQLXSHD-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 350.76, ALogP 1.17, HBA 6, HBD 0, PSA 87, QED 0.46
Compound (SMILES): CN1C(=O)N(c2nccn2C)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: WIHBWDVMBGBDIN-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium accumulation assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.8, ALogP 2.65, HBA 4, HBD 1, PSA 70.47, QED 0.83
Compound (SMILES): CN1C(=O)N(c2cn(C)cn2)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: LHANPCODMQVUSW-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium accumulation assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 415.8, ALogP 2.65, HBA 4, HBD 1, PSA 70.47, QED 0.83
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCCI
InChIKey: UAJOXIQSIDGCQQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 510.38, ALogP 5.26, HBA 5, HBD 1, PSA 59.81, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SC)n2CCOC)ccn1
InChIKey: BIRRANLHPAKQKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 412.49, ALogP 4.24, HBA 6, HBD 1, PSA 69.04, QED 0.44
Compound (SMILES): COc1ccc(C2CC(c3ccc(OCC=C(C)C)cc3O)=NN2C(C)=O)cc1
InChIKey: FAAPNJDZQUXWKY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BT1 cells
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 394.47, ALogP 4.44, HBA 5, HBD 1, PSA 71.36, QED 0.74
Compound (SMILES): c1ccc(CCNc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: JIAZAZLJYAUUKH-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.44, ALogP 4.22, HBA 4, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(C3CCNCC3)cn2)n1
InChIKey: KGEGZSPPABUDIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 397.91, ALogP 4.25, HBA 6, HBD 3, PSA 91.41, QED 0.6
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: XPZKPFGKUNSEEI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 412.93, ALogP 3.53, HBA 7, HBD 2, PSA 85.86, QED 0.66
Compound (SMILES): OC1Cc2cccc(F)c2CC1N1CCC(c2ccccc2)CC1
InChIKey: KGLFODKWSQEXFG-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cells after 60 mins
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 325.43, ALogP 3.53, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O[C@H]1Cc2cccc(F)c2C[C@@H]1N1CCC(c2ccccc2)CC1
InChIKey: KGLFODKWSQEXFG-SFTDATJTSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cells after 60 mins
Measurement: Ki = 6.95 nM (pChEMBL 8.15999984741211)
Descriptors: MW 325.43, ALogP 3.53, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O=C1Nc2cc(C(=O)NCCO)ccc2/C1=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: GHVSDYKIMLGPGX-DQSJHHFOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 496.61, ALogP 4.33, HBA 5, HBD 4, PSA 93.7, QED 0.35
Compound (SMILES): COc1cccc(NC(=O)Nc2cccn(Cc3ccc(Cl)cc3)c2=O)c1
InChIKey: KDCYFSDPORCIKE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 383.84, ALogP 4.2, HBA 4, HBD 2, PSA 72.36, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)Nc2cccn(Cc3ccc(C)cc3)c2=O)c1
InChIKey: OTXUDMCUJYQEEE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.42, ALogP 3.86, HBA 4, HBD 2, PSA 72.36, QED 0.72
Compound (SMILES): COc1cccc(NC(=O)Nc2cc(C)cn(Cc3ccccc3Cl)c2=O)c1
InChIKey: PHCHVFDVXVWQNX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 397.86, ALogP 4.51, HBA 4, HBD 2, PSA 72.36, QED 0.66
Compound (SMILES): CCc1cccc(NC(=O)Nc2cc(C)cn(Cc3ccccc3Cl)c2=O)c1
InChIKey: SBGKINWXVOXWGX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.89, ALogP 5.06, HBA 3, HBD 2, PSA 63.13, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1)c1nc(-c2ccccc2)[nH]c1C(=O)O
InChIKey: ORCJEKHWGXXTLX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 220000 nM (pChEMBL 3.6600000858306885)
Descriptors: MW 321.34, ALogP 2.7, HBA 3, HBD 3, PSA 95.08, QED 0.67
Compound (SMILES): O=C(Nc1ccc(-c2nc(O)cc(C(F)(F)F)n2)nc1)C(F)(F)Cl
InChIKey: JAEFDZMWABSAGW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.65, ALogP 3.03, HBA 5, HBD 2, PSA 88, QED 0.64
Compound (SMILES): C=CCOc1cc(C(F)(F)F)nc(-c2ccc(N)cn2)n1
InChIKey: XRNZFZIAENRBGS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.25, ALogP 2.7, HBA 5, HBD 1, PSA 73.92, QED 0.88
Compound (SMILES): C=CCOc1nc(-c2ccc(NC(=O)CCl)cn2)nc(C)c1CC
InChIKey: SDXKNGKMFQTFNM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 346.82, ALogP 3.15, HBA 5, HBD 1, PSA 77, QED 0.62
Compound (SMILES): CSc1nc(C)cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)n1.Cl
InChIKey: PHBCBKHRAVBVOI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human recombinant SERT receptor expressed in HEK293 cells
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 413.59, ALogP 3.07, HBA 6, HBD 1, PSA 61.36, QED 0.43
Compound (SMILES): CSc1nc(C)cc(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)n1.Cl
InChIKey: JXQLUDIGMMJLLB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.56, ALogP 2.68, HBA 6, HBD 1, PSA 61.36, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4cccnc4)cc3)[nH]c2c1
InChIKey: BIBGXFSSSRGJCD-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 349.42, ALogP 3.7, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccn4)cc3)[nH]c2c1
InChIKey: LELDXIXNROTYAC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 1713 nM (pChEMBL 5.769999980926514)
Descriptors: MW 349.42, ALogP 3.7, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2)n1Cc1ccco1
InChIKey: NMXWXHOXYFDVPX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.9, ALogP 4.87, HBA 7, HBD 1, PSA 86.09, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccco1
InChIKey: GMNXGJWZOOYOEY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.48, ALogP 4.23, HBA 8, HBD 1, PSA 95.32, QED 0.42
Compound (SMILES): CC(=O)N1C2CCC1CN(C(=O)OC1([C@H]3COC[C@@H](CC4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2
InChIKey: UPTFCSZWKUUGCL-HNYUPJOQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 552.09, ALogP 3.26, HBA 6, HBD 0, PSA 96.46, QED 0.54
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccncc3Cl)C2=O)CC1
InChIKey: WHAYVABKTWFIAA-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.2, ALogP 1.31, HBA 5, HBD 0, PSA 56.75, QED 0.76
Compound (SMILES): O=C1C(Cl)=C(N2CCCC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: KYRNNDFYIFRNEW-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.61, ALogP 3.41, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: ONABGKFPAQOVAG-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.64, ALogP 3.8, HBA 3, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): Cc1ncccc1N1C[C@@H](C(=O)NCc2ccc(Cl)cc2Cl)N(C)C1=O
InChIKey: ICWRCRSAONKLSI-INIZCTEOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium accumulation assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 393.27, ALogP 3.25, HBA 3, HBD 1, PSA 65.54, QED 0.87
Compound (SMILES): Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CC[S+]([O-])CC1)c1cccc(F)c1
InChIKey: KCWZRQVPIWKDIC-PISKZNMLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.72, ALogP 5.06, HBA 5, HBD 1, PSA 73.22, QED 0.43
Compound (SMILES): CCC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SC)n2CCOC)ccn1
InChIKey: AHROTNYTNAYDKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 414.51, ALogP 4.47, HBA 6, HBD 1, PSA 69.04, QED 0.55
Compound (SMILES): COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(=O)CC(F)(F)F)c1
InChIKey: WQFZDOAVXNUSTE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 468.48, ALogP 5.01, HBA 6, HBD 1, PSA 69.04, QED 0.37
Compound (SMILES): CC(=O)N1N=C(c2ccc(OCC=C(C)C)cc2O)CC1c1ccc(OCc2ccccc2)cc1
InChIKey: UEJHCQOCAPAVSI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BT1 cells
Measurement: IC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 470.57, ALogP 6.01, HBA 5, HBD 1, PSA 71.36, QED 0.41
Compound (SMILES): CC(=O)N1N=C(c2ccc(OCC=C(C)C)cc2O)CC1c1ccc(Cl)cc1
InChIKey: IADCATISUCAYRY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BT1 cells
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 398.89, ALogP 5.09, HBA 4, HBD 1, PSA 62.13, QED 0.71
Compound (SMILES): OC[C@@H](Nc1ncnc2sc3c(c12)CCCC3)c1ccccc1
InChIKey: RKXBEEIQSIDVHS-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 325.44, ALogP 3.72, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN(CCO)CC3)cn2)n1
InChIKey: DIXITDIZTSWFDW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 442.96, ALogP 2.9, HBA 8, HBD 3, PSA 106.09, QED 0.51
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN[C@@H](C)C3)cn2)n1
InChIKey: RPSMUTSVMKSFIZ-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.93, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.59
Compound (SMILES): O[C@@H]1Cc2cccc(F)c2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: KGLFODKWSQEXFG-NHCUHLMSSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cells after 60 mins
Measurement: Ki = 3.68 nM (pChEMBL 8.430000305175781)
Descriptors: MW 325.43, ALogP 3.53, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCCCCCCC/N=C1\SC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12
InChIKey: HXWFEIXEWVGTGU-QKCRKQBWSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase after 10 to 30 mins
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 332.47, ALogP 0.53, HBA 6, HBD 4, PSA 96.52, QED 0.51
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C\Nc1ccc(N(CCCN(C)C)C(C)=O)cc1
InChIKey: DTWRYSLEWSOAST-JWGURIENSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 449.56, ALogP 3.15, HBA 5, HBD 3, PSA 93.78, QED 0.51
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: IYHKXUNCFKOUMP-FLWNBWAVSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 508.67, ALogP 6.09, HBA 4, HBD 2, PSA 64.68, QED 0.36
Compound (SMILES): COc1ccc(Cn2cccc(NC(=O)Nc3cccc(OC)c3)c2=O)cc1
InChIKey: IXALCMDXGSZDGO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 379.42, ALogP 3.56, HBA 5, HBD 2, PSA 81.59, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)Nc2cccn(Cc3ccc(F)cc3Cl)c2=O)c1
InChIKey: RGXOCOXQLAXTSV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.83, ALogP 4.34, HBA 4, HBD 2, PSA 72.36, QED 0.67
Compound (SMILES): CCc1cccc(NC(=O)Nc2cc(Cl)cn(Cc3ccccc3Cl)c2=O)c1
InChIKey: LUBHRJTUMDADIV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.31, ALogP 5.41, HBA 3, HBD 2, PSA 63.13, QED 0.58
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(C)n(Cc3ccccc3Cl)c2=O)c1
InChIKey: CMHKHKYNBREEAW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 397.86, ALogP 4.51, HBA 4, HBD 2, PSA 72.36, QED 0.66
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1nc(-c2ccccc2)[nH]c1C(=O)O
InChIKey: BGJPYFHKJLGQQK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 335.36, ALogP 3.05, HBA 3, HBD 2, PSA 86.29, QED 0.75