lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)Cc3ccc(F)cc3)c2)[nH]1
InChIKey: IUCRTXMTGDSAKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436.49, ALogP 5.32, HBA 4, HBD 2, PSA 70.67, QED 0.4
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccc(C)c(F)c3)c2)[nH]1
InChIKey: ZNYUDLLUWJNBHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 436.49, ALogP 5.7, HBA 4, HBD 2, PSA 70.67, QED 0.39
Compound (SMILES): COC(=O)c1oc2ccccc2c1NC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIKey: QGEACCOGAFPHIJ-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 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 386.39, ALogP 3.86, HBA 7, HBD 1, PSA 111.68, QED 0.3
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc([N+](=O)[O-])cc1
InChIKey: LPVJIMCDCKVFHO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 112.7 nM (pChEMBL 6.949999809265137)
Descriptors: MW 293.28, ALogP 3.4, HBA 4, HBD 1, PSA 85.13, QED 0.59
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1cccc([N+](=O)[O-])c1
InChIKey: IGPIXGIGDVQTEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 293.28, ALogP 3.4, HBA 4, HBD 1, PSA 85.13, QED 0.59
Compound (SMILES): C[C@@H](Nc1ncnc2sc3c(c12)CCN(C(=O)/C=C/CN(C)C)C3)c1ccccc1
InChIKey: BVGZQNBERZRYJK-OJXHRBAXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 421.57, ALogP 3.87, HBA 6, HBD 1, PSA 61.36, QED 0.61
Compound (SMILES): CC[C@@H](Nc1ncnc2sc3c(c12)CCN(C(=O)/C=C/CN(C)C)C3)c1ccccc1
InChIKey: KYAUUVJZDKYWSC-UFUQCMIWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 435.6, ALogP 4.26, HBA 6, HBD 1, PSA 61.36, QED 0.56
Compound (SMILES): CC(C)c1n[nH]c(Br)c1-c1ccnc(NC2CCN(C)CC2)n1
InChIKey: UONTVBODKZAAKG-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 379.31, ALogP 3.26, HBA 5, HBD 2, PSA 69.73, QED 0.85
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: MKJQNJOYGXZGII-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.46, ALogP 2.54, HBA 7, HBD 3, PSA 94.65, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])cc1
InChIKey: NCRCFODDLVKZOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 428.47, ALogP 2.3, HBA 8, HBD 3, PSA 153.14, QED 0.35
Compound (SMILES): CSc1nc(NCc2ccccc2)c(C#N)c(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: WKOMSWJJHSMHTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 426.53, ALogP 3.07, HBA 8, HBD 3, PSA 133.79, QED 0.39
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(N/C(=C2\C(=O)Nc3cc(C(=O)N(C)CC)ccc32)c2ccccc2)cc1
InChIKey: CRLKMDIFJAUNGQ-ZIADKAODSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 539.68, ALogP 4.78, HBA 5, HBD 3, PSA 93.78, QED 0.31
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CCN(C)C)cc1)c1ccccc1
InChIKey: LBZFXCHCPXGOBO-QPLCGJKRSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 454.57, ALogP 4.47, HBA 4, HBD 3, PSA 73.47, QED 0.44
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: PCDPCZBDOISVRU-FLWNBWAVSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 508.67, ALogP 6.13, HBA 4, HBD 3, PSA 73.47, QED 0.24
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1
InChIKey: ZUXATZWCZZQQTG-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 411.85, ALogP 3.82, HBA 4, HBD 3, PSA 100.43, QED 0.57
Compound (SMILES): COC(=O)Cc1cccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1
InChIKey: XSLCJMUOZJKKRX-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 425.87, ALogP 3.91, HBA 5, HBD 2, PSA 89.43, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2nc3ccccc3[nH]2)ccc1Cl
InChIKey: IOGPBPHFHWRISB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 381.87, ALogP 2.84, HBA 5, HBD 2, PSA 105.91, QED 0.52
Compound (SMILES): CCCCOc1ccc2c(c1)c(=O)c(Cc1cccc(C(=O)O)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
InChIKey: KAAWXPGZQHJMQL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 557.6, ALogP 5.51, HBA 7, HBD 2, PSA 124.29, QED 0.23
Compound (SMILES): CCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: JKMYPJAZMANXBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 516.53, ALogP 2.86, HBA 9, HBD 2, PSA 114.43, QED 0.51
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(NC4CCNC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: VDGKVVOABLGJEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 488.47, ALogP 2.49, HBA 9, HBD 4, PSA 132.01, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccc(O)cc4)cc3)[nH]c2c1
InChIKey: FMHBOXDGWUJYGP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.43, ALogP 4.01, HBA 4, HBD 2, PSA 83.05, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccc(F)cc4)cc3)[nH]c2c1
InChIKey: VGSSAFOWDKZJBX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 366.42, ALogP 4.44, HBA 3, HBD 1, PSA 62.82, QED 0.58
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccco1
InChIKey: NGPMXOPETZZJRD-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 422.51, ALogP 4.84, HBA 7, HBD 1, PSA 86.09, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c1C
InChIKey: MBJFVPCOAQXTIA-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 422.51, ALogP 4.84, HBA 7, HBD 1, PSA 86.09, QED 0.43
Compound (SMILES): CC(C)[C@@H]1COC[C@H](C2(OC(=O)N3CC[C@@H](O)C3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DIGDIWHKKJZMKG-NZSAHSFTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 472.99, ALogP 2.49, HBA 6, HBD 1, PSA 96.38, QED 0.71
Compound (SMILES): CC(C)[C@@H]1COC[C@H](C2(OC(=O)N3CCC(CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GHHUJPFVTHAWJJ-LEWJYISDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 501.05, ALogP 3.13, HBA 6, HBD 1, PSA 96.38, QED 0.64
Compound (SMILES): COc1ccc(/C(=N\NC(N)=S)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: AJHVVOQAFZABFE-CAPFRKAQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 391.45, ALogP 2.01, HBA 7, HBD 3, PSA 107.56, QED 0.37
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1ccc2c(c1)CCCC2
InChIKey: JCRWNIDRZCBRLP-FXBPSFAMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 388.33, ALogP 3.91, HBA 2, HBD 2, PSA 50.41, QED 0.48
Compound (SMILES): CN1C(=O)NC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: GUOUDHATONUOTH-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 335.71, ALogP 2, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): CN1CCC(N2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3Cl)N(C)C2=O)CC1
InChIKey: ZOVACZRAPANZAX-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 432.87, ALogP 2.81, HBA 3, HBD 1, PSA 55.89, QED 0.8
Compound (SMILES): Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCSCC1)c1cccc(F)c1
InChIKey: VFCFLBJGQGUVFG-UEEAVMEZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 520.72, ALogP 6.04, HBA 5, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): O=C(NCc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cc1)c1ccncc1
InChIKey: HRBVFHVDSGGRDP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 423.4, ALogP 4.28, HBA 5, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1ccccc1
InChIKey: GAWPXOIHRKJZND-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 409.37, ALogP 4.6, HBA 5, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C1CCOCC1
InChIKey: YXVYSQCRMCNWCY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 426.52, ALogP 4.78, HBA 6, HBD 1, PSA 69.04, QED 0.59
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1[C@H]1CC[C@H](O)CC1
InChIKey: OZVDCERPMKHMAL-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 440.54, ALogP 4.91, HBA 6, HBD 2, PSA 80.04, QED 0.55
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)COc3ccc(Cl)cc3)c2)[nH]1
InChIKey: PIDFGKPBELGXHZ-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 468.94, ALogP 5.67, HBA 5, HBD 2, PSA 79.9, QED 0.34
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)COc3ccc(Cl)cc3Cl)c2)[nH]1
InChIKey: PGPNVGDBVQZRCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 503.39, ALogP 6.32, HBA 5, HBD 2, PSA 79.9, QED 0.29
Compound (SMILES): COC(=O)c1oc2ccccc2c1NC(=O)COc1ccc(Br)cc1
InChIKey: DDWVALCIZKDJMZ-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 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 404.22, ALogP 4, HBA 5, HBD 1, PSA 77.77, QED 0.65
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1cc(Cl)ccc1O
InChIKey: MDPAAXSMOMFVOM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 298.73, ALogP 3.85, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3cccnc23)c(O)c1
InChIKey: LTMXGKBRSIUAKE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 278.31, ALogP 3.5, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc3cccnc23)c1O
InChIKey: YWYWQPZJQUHIKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 278.31, ALogP 3.5, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CO)Cc4ccccc4)c23)C1
InChIKey: LKPVIEQHHLAMNE-YOCVDRLZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 451.6, ALogP 2.71, HBA 7, HBD 2, PSA 81.59, QED 0.51
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(NCCO)c23)C1
InChIKey: CPXGBODDCLRAEF-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 4884 nM (pChEMBL 5.309999942779541)
Descriptors: MW 361.47, ALogP 1.1, HBA 7, HBD 2, PSA 81.59, QED 0.75
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cc2)n1
InChIKey: GNGCBEUJIURHCQ-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 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 363.47, ALogP 3.14, HBA 6, HBD 3, PSA 81.76, QED 0.65
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(Nc2ccccn2)n1
InChIKey: MWCLTBGMRCVKNT-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 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 280.34, ALogP 3.13, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): Cc1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: CDAAWCPGTNEIFE-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 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 336.4, ALogP 1.72, HBA 7, HBD 3, PSA 94.65, QED 0.67
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CCN(C)C)cc1)c1ccccc1
InChIKey: KHPXUXMWUXXXLH-RQZHXJHFSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 468.6, ALogP 4.82, HBA 4, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): O=C1Nc2cc(C(=O)C3CCCN3)ccc2/C1=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: MBBLYOALTCWBEV-FLWNBWAVSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 506.65, ALogP 5.54, HBA 5, HBD 3, PSA 73.47, QED 0.29
Compound (SMILES): COc1cccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1
InChIKey: XGDHNEVUENAYQY-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.83, ALogP 4.2, HBA 4, HBD 2, PSA 72.36, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)Nc2cccn(Cc3ccccc3)c2=O)c1
InChIKey: WNQUJFXCLQHRSO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.39, ALogP 3.55, HBA 4, HBD 2, PSA 72.36, QED 0.74
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1
InChIKey: KKHBSFNZKDSOPW-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 395.85, ALogP 4.4, HBA 4, HBD 2, PSA 80.2, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccn(Cc2ccccc2Cl)c1=O
InChIKey: ALEAKEZMXBWXTM-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 388.25, ALogP 4.85, HBA 3, HBD 2, PSA 63.13, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2nc3cc(Br)ccc3[nH]2)ccc1Cl
InChIKey: ABLVCEKUEJSYQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 460.76, ALogP 3.6, HBA 5, HBD 2, PSA 105.91, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2nc3cnc4ccccc4c3[nH]2)ccc1Cl
InChIKey: APUFNRAMLCSAKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 432.91, ALogP 3.39, HBA 6, HBD 2, PSA 118.8, QED 0.37
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OCC(C)C)ccc31)OCO2
InChIKey: ASYDIUHFIWWNJR-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 557.6, ALogP 5.36, HBA 7, HBD 2, PSA 124.29, QED 0.27
Compound (SMILES): Oc1ccc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)cc1O
InChIKey: XGLLCMUCSWPKPD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC by Hot Spot filtration binding assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 432.48, ALogP 3.19, HBA 8, HBD 2, PSA 92.35, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc(-c3ccc(O)c(O)c3)o2)cc1
InChIKey: OOPUEIPMZHMRKF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC by Hot Spot filtration binding assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 347.35, ALogP 2.14, HBA 7, HBD 4, PSA 138.68, QED 0.53
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCNCC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: TUWAYASUNDRSML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.47, ALogP 2.13, HBA 9, HBD 3, PSA 123.22, QED 0.5
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: WDYNAWBNNIUDEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 518.5, ALogP 2.48, HBA 9, HBD 2, PSA 134.25, QED 0.39
Compound (SMILES): Cc1cccc(-c2ccc(-c3nc4ccc(S(C)(=O)=O)cc4[nH]3)cc2)c1
InChIKey: UVVZAQZJBLXNAD-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 362.45, ALogP 4.61, HBA 3, HBD 1, PSA 62.82, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4cccc(Cl)c4)cc3)[nH]c2c1
InChIKey: OMHVWLAJIHJHQO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.87, ALogP 4.95, HBA 3, HBD 1, PSA 62.82, QED 0.54
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccco1
InChIKey: JIQXSKRWMHMIHA-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 438.51, ALogP 4.54, HBA 8, HBD 1, PSA 95.32, QED 0.4
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1Cc1ccco1
InChIKey: IHGQPQQSYDEEDD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.89, ALogP 5.01, HBA 7, HBD 1, PSA 86.09, QED 0.4
Compound (SMILES): CC(C)[C@@H]1COC[C@H](C2(OC(=O)N3CC[C@H](O)C3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DIGDIWHKKJZMKG-YTQUADARSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 472.99, ALogP 2.49, HBA 6, HBD 1, PSA 96.38, QED 0.71
Compound (SMILES): CC(C)[C@@H]1COC[C@H](C2(OC(=O)N3CC4CNCC4C3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RTYAFVHSTJOJEK-ZHAWHOEGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 498.05, ALogP 2.57, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1cccc2ccccc12
InChIKey: RCQVEFYVOIRCLR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue-7 cells assessed as increase in NF-kappaB activation by sAP assay
Measurement: EC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 380.5, ALogP 5.71, HBA 4, HBD 1, PSA 56.73, QED 0.42
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(-c2ccccc2)cc1
InChIKey: UWRCUKBQVVLKLL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue-7 cells assessed as increase in NF-kappaB activation by sAP assay
Measurement: EC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.53, ALogP 6.22, HBA 4, HBD 1, PSA 56.73, QED 0.36
Compound (SMILES): CN1C(=O)N(CCN2CCOCC2)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: UVRHNTQEWNNUFT-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 448.87, ALogP 2.04, HBA 4, HBD 1, PSA 65.12, QED 0.72
Compound (SMILES): Cc1ncccc1N1C[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2Cl)N(C)C1=O
InChIKey: XBNBWKDHPVEZON-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.83, ALogP 3.62, HBA 3, HBD 1, PSA 65.54, QED 0.81
Compound (SMILES): O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1)c1ccccc1
InChIKey: YOXPNAZATYYXDF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 409.37, ALogP 4.6, HBA 5, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1)c1ccccc1
InChIKey: YPNVSGHDSJGBEO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 410.36, ALogP 4, HBA 6, HBD 1, PSA 85.59, QED 0.55
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C1CCCCC1
InChIKey: PNWCTVWCTRGHPO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.55, ALogP 5.94, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C1CC1
InChIKey: TZXCPHUQPITAII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 382.46, ALogP 4.77, HBA 5, HBD 1, PSA 59.81, QED 0.65
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)COc3cccc(Cl)c3Cl)c2)[nH]1
InChIKey: NZQMJNMUESESDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 503.39, ALogP 6.32, HBA 5, HBD 2, PSA 79.9, QED 0.29
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3cc4ccccc4o3)c2)[nH]1
InChIKey: FLCDUKHYFHBVKY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 444.49, ALogP 6, HBA 5, HBD 2, PSA 83.81, QED 0.33
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1cc(Br)cnc1O
InChIKey: APBABYLCAJJYMV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 344.17, ALogP 3.35, HBA 4, HBD 2, PSA 75.11, QED 0.75
Compound (SMILES): Cc1cnc(O)c(C(=O)Nc2cccc3cccnc23)c1
InChIKey: HDIHQQDSSGNNSR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 279.3, ALogP 2.9, HBA 4, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)Nc2cnc3ccccc3c2)c1Br
InChIKey: PAKLWFKSVFEBPB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 341.21, ALogP 4.56, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: BKZPGXYNQVAVMA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 390.37, ALogP 2.43, HBA 7, HBD 3, PSA 94.65, QED 0.63
Compound (SMILES): c1cc(-c2c[nH]nc2C2CC2)nc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: VYJAEGLVFKBLFQ-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 362.44, ALogP 2.29, HBA 7, HBD 3, PSA 94.65, QED 0.64
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CC(=O)N(C)C)S(C)(=O)=O)cc1)c1ccccc1
InChIKey: DLXGDQAWZVGPQU-DQSJHHFOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 575.69, ALogP 3.57, HBA 6, HBD 2, PSA 119.13, QED 0.38
Compound (SMILES): COc1cccc(NC(=O)Nc2cccn(Cc3ccccc3F)c2=O)c1
InChIKey: GYNCQVOMZXATSF-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 367.38, ALogP 3.69, HBA 4, HBD 2, PSA 72.36, QED 0.72
Compound (SMILES): COc1cccc(NC(=O)Nc2cccn(Cc3ccccc3Br)c2=O)c1
InChIKey: NMCYNFGEGRMATR-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 428.29, ALogP 4.31, HBA 4, HBD 2, PSA 72.36, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)cc1
InChIKey: TVZIEQXHESEABR-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 367.84, ALogP 4.5, HBA 3, HBD 2, PSA 63.13, QED 0.71
Compound (SMILES): CCc1ccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)cc1
InChIKey: SXVQZYSVEKSMNK-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 381.86, ALogP 4.76, HBA 3, HBD 2, PSA 63.13, QED 0.67
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OC(C)CC)ccc31)OCO2
InChIKey: BLQQLPGJOJAEKZ-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 = 9.9 nM (pChEMBL 8)
Descriptors: MW 557.6, ALogP 5.51, HBA 7, HBD 2, PSA 124.29, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc(-c3ccc(=O)[nH]c3)o2)cc1
InChIKey: HKRNOOYNVBLPMN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC by Hot Spot filtration binding assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 332.34, ALogP 1.42, HBA 6, HBD 3, PSA 131.08, QED 0.66
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: NVYUAAKYNALZJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 2682 nM (pChEMBL 5.570000171661377)
Descriptors: MW 534.5, ALogP 2.48, HBA 9, HBD 2, PSA 154.07, QED 0.37
Compound (SMILES): Cc1cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc(C)n1.Cl
InChIKey: YCNJXWPDTIPJAE-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 422.36, ALogP 3.34, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4cccc(O)c4)cc3)[nH]c2c1
InChIKey: RZPKBRSPYLDGMK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 342 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(-c4cccc(F)c4)cc3)[nH]c2c1
InChIKey: YCGOMZIVHHMKBQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 366.42, ALogP 4.44, HBA 3, HBD 1, PSA 62.82, QED 0.58
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1Cc1ccco1
InChIKey: YGBDBOGSRZEGDB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.46, ALogP 4.22, HBA 7, HBD 1, PSA 86.09, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)cc1
InChIKey: IWKIPBRPWCLCIK-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 408.48, ALogP 4.53, HBA 7, HBD 1, PSA 86.09, QED 0.45
Compound (SMILES): CC(C)[C@@H]1COC[C@H](C2(OC(=O)N3CCNCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MELKFGZURAGNSX-RBUKOAKNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 472.01, ALogP 2.33, HBA 6, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): CC(C)(C)[C@@H]1COC[C@H](COC(=O)N2CCN(C(C)(C)CO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VQOLUEFEGFCAIH-CTNGQTDRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 532.1, ALogP 2.67, HBA 7, HBD 1, PSA 99.62, QED 0.6
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1cccc(CN)c1
InChIKey: AKLBWCHTGHQPMA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue-7 cells assessed as increase in NF-kappaB activation by sAP assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 359.48, ALogP 4.02, HBA 5, HBD 2, PSA 82.75, QED 0.54
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CN)cc1
InChIKey: SDSKFWHQCNBICO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK reporter cells assessed as NF-kappaB induction by specific secreted alkaline phosphatase gene assay
Measurement: EC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 359.48, ALogP 4.02, HBA 5, HBD 2, PSA 82.75, QED 0.54
Compound (SMILES): Cc1cccc(N2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3Cl)N(C)C2=O)n1
InChIKey: HJCLDZGYOWYDHK-AWEZNQCLSA-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 426.83, ALogP 3.62, HBA 3, HBD 1, PSA 65.54, QED 0.81
Compound (SMILES): CN1C(=O)C(C)(C)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: JCZIBVHYSYKCDW-NSHDSACASA-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 362.78, ALogP 3.23, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): O=C(Nc1cnc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1ccccc1
InChIKey: KLUBTBYLHVKGLO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 410.36, ALogP 4, HBA 6, HBD 1, PSA 85.59, QED 0.55
Compound (SMILES): O=C(Nc1ncc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1ccccc1
InChIKey: IUMBGUOPTBQFGT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 410.36, ALogP 4, HBA 6, HBD 1, PSA 85.59, QED 0.55
Compound (SMILES): CCC(CC)n1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1
InChIKey: BLOLSRPMQCVGGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 412.53, ALogP 5.79, HBA 5, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCCl
InChIKey: MARSSEQSBQDASU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 404.9, ALogP 4.67, HBA 5, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3=Cc4ccccc4OC3)c2)[nH]1
InChIKey: QOEIGMKANNGSHB-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 458.52, ALogP 5.41, HBA 5, HBD 2, PSA 79.9, QED 0.39
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C(C)c3ccc(CC(C)C)cc3)c2)[nH]1
InChIKey: UNYRPPDSFZRDMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 488.63, ALogP 6.94, HBA 4, HBD 2, PSA 70.67, QED 0.26
Compound (SMILES): COC(=O)c1oc2cccc(Cl)c2c1NC(=O)CSc1ccc(Br)cc1
InChIKey: NDIZKEDXYHSOFY-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 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 454.73, ALogP 5.37, HBA 5, HBD 1, PSA 68.54, QED 0.41
Compound (SMILES): Cc1cc(Cl)cc(C(=O)Nc2cnc3ccccc3c2)c1
InChIKey: UNKPPGWROXXABP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 325.6 nM (pChEMBL 6.489999771118164)
Descriptors: MW 296.76, ALogP 4.45, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1cc(Br)cc(Br)c1O
InChIKey: UKYFBDCFPNULGA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 422.08, ALogP 4.72, HBA 3, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1cccc(Cl)c1O
InChIKey: AKKSWUMRPICRGP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 298.73, ALogP 3.85, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): CC(C)(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: LVRQXJFWSSIJHJ-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 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 378.48, ALogP 2.71, HBA 7, HBD 3, PSA 94.65, QED 0.64
Compound (SMILES): Fc1ccc(-c2n[nH]cc2-c2ccnc(Nc3ccc(N4CCNCC4)cn3)n2)cc1
InChIKey: CTYBGHPMUGCYIR-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 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 416.46, ALogP 3.22, HBA 7, HBD 3, PSA 94.65, QED 0.46
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCCN(C)C)C(C)=O)cc1)c1ccccc1
InChIKey: SZETXTFRBXNRRT-ZIADKAODSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 525.65, ALogP 4.67, HBA 5, HBD 3, PSA 93.78, QED 0.33
Compound (SMILES): COc1cccc(NC(=O)Nc2cccn(Cc3ccccc3C)c2=O)c1
InChIKey: FAACSZRNNSJNAK-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.42, ALogP 3.86, HBA 4, HBD 2, PSA 72.36, QED 0.72
Compound (SMILES): COc1cccc(NC(=O)Nc2cccn(Cc3cccc(F)c3)c2=O)c1
InChIKey: VMFUHDOHRAQNQY-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 367.38, ALogP 3.69, HBA 4, HBD 2, PSA 72.36, QED 0.72
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccn(Cc2ccccc2Cl)c1=O
InChIKey: HCVJWQNCDPNWPW-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 421.81, ALogP 5.21, HBA 3, HBD 2, PSA 63.13, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)cc1
InChIKey: SSEFPVKVLWTADE-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 383.84, ALogP 4.2, HBA 4, HBD 2, PSA 72.36, QED 0.69
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OCC4CC4)ccc31)OCO2
InChIKey: HXUVUUFEMYJLDB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 121.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 555.58, ALogP 5.12, HBA 7, HBD 2, PSA 124.29, QED 0.28
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(C(C)C)n1.Cl
InChIKey: ACMANAOGOCCODN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 450.41, ALogP 4.16, HBA 5, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1.Cl
InChIKey: TYAARHVMBUJJHW-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 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 484.43, ALogP 4.7, HBA 5, HBD 1, PSA 61.36, QED 0.49
Compound (SMILES): Cc1ccccc1-c1ccc(-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc1
InChIKey: QRXDWYYABOIIQV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 3863 nM (pChEMBL 5.409999847412109)
Descriptors: MW 362.45, ALogP 4.61, HBA 3, HBD 1, PSA 62.82, QED 0.58