lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCCOc1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)cn1
InChIKey: WEUREPGHRFDCFG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in LPS-stimulated human THP1 cells assessed as inhibition of Hsp27 phosphorylation pretreated 60 mins before LPS challenge measured after 10 mins
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 448.53, ALogP 2.31, HBA 7, HBD 3, PSA 114.05, QED 0.48
Compound (SMILES): O=C1NC[C@@]2(CCCNC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21
InChIKey: UVQZFDXGVAIODZ-QFIPXVFZSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in LPS-stimulated human THP1 cells assessed as inhibition of Hsp27 phosphorylation pretreated 60 mins before LPS challenge measured after 10 mins
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.44, ALogP 2.23, HBA 6, HBD 3, PSA 101.16, QED 0.61
Compound (SMILES): O=C1NC[C@]2(CCCNC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21
InChIKey: UVQZFDXGVAIODZ-JOCHJYFZSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in LPS-stimulated human THP1 cells assessed as inhibition of Hsp27 phosphorylation pretreated 60 mins before LPS challenge measured after 10 mins
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 403.44, ALogP 2.23, HBA 6, HBD 3, PSA 101.16, QED 0.61
Compound (SMILES): COc1cncc(-c2nccc(-c3cc4c([nH]3)[C@]3(CCCNC3)CNC4=O)n2)c1
InChIKey: IIJWQBDPICTUBI-NRFANRHFSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in LPS-stimulated human THP1 cells assessed as inhibition of Hsp27 phosphorylation pretreated 60 mins before LPS challenge measured after 10 mins
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 390.45, ALogP 1.91, HBA 6, HBD 3, PSA 104.82, QED 0.63
Compound (SMILES): COc1cncc(-c2nccc(-c3cc4c([nH]3)[C@@]3(CCCNC3)CNC4=O)n2)c1
InChIKey: IIJWQBDPICTUBI-OAQYLSRUSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in LPS-stimulated human THP1 cells assessed as inhibition of Hsp27 phosphorylation pretreated 60 mins before LPS challenge measured after 10 mins
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 390.45, ALogP 1.91, HBA 6, HBD 3, PSA 104.82, QED 0.63
Compound (SMILES): Cc1nc2c3cc(Br)ccc3nc(SCC#N)n2n1
InChIKey: ZACOROICAKOFAL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4d6
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 334.2, ALogP 2.96, HBA 6, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: JXDBAMPVBYMQEE-XGGVPNMNSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 631.11, ALogP 2.26, HBA 10, HBD 1, PSA 138.81, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: UXLBCGXDZQCSQS-IADCTJSHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of radiolabeled oxytocin from human oxytocin receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 615.11, ALogP 3.29, HBA 9, HBD 0, PSA 118.58, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cnccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: RPCBSKXAEBFLCT-BDOPKQKUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 631.11, ALogP 2.26, HBA 10, HBD 1, PSA 138.81, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3nccnc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: XSVCEDLKELNLBS-SSVXIMEWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of radiolabeled oxytocin from human oxytocin receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 632.1, ALogP 1.66, HBA 11, HBD 1, PSA 151.7, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cnc(OC)nc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: LGZSJWGVSJWHSN-HHCKTEBMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 662.12, ALogP 1.67, HBA 12, HBD 1, PSA 160.93, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccc(CN4CCCC4)cc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: RIEZNJOLFDSQNS-YTWZBVJHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of radiolabeled oxytocin from human oxytocin receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 697.25, ALogP 4.49, HBA 9, HBD 0, PSA 108.93, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccc(CN4CCCC4)cc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)cc1
InChIKey: BJPPSTZIMCILME-NHZFLZHXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 667.23, ALogP 4.48, HBA 8, HBD 0, PSA 99.7, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccc(CN4CCN(C)CC4)cc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)cc1
InChIKey: UGAUVYQFLMYIQP-ZJJOJAIXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 696.27, ALogP 3.64, HBA 9, HBD 0, PSA 102.94, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCCC4)ccc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: OSJMAQIACACGDU-WHMAPKLYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 697.25, ALogP 4.49, HBA 9, HBD 0, PSA 108.93, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCCC4)ccc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)cc1
InChIKey: XFYAWJKXDPURTA-BFGHFXMOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 667.23, ALogP 4.48, HBA 8, HBD 0, PSA 99.7, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCN(C)CC4)ccc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)cc1
InChIKey: KEWYHZTWCRARDP-MFACQUFMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 696.27, ALogP 3.64, HBA 9, HBD 0, PSA 102.94, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCCC4)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIKey: NUWNAUVHMPVPKS-BFGHFXMOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 663.2, ALogP 5.76, HBA 9, HBD 0, PSA 105.42, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN(C)C)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIKey: OAIPTJXKMLWSCX-GMCHKSTQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 637.16, ALogP 5.22, HBA 9, HBD 0, PSA 105.42, QED 0.24
Compound (SMILES): CNCc1ccc(OC)c([C@@]2(N3CCC[C@H]3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3ccc(Cl)cc32)c1
InChIKey: CCDGXHHJZYGCCT-JTSJOTPCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 623.13, ALogP 4.88, HBA 9, HBD 1, PSA 114.21, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCN(C)CC4)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIKey: XEJCDFZDXXUIAO-MFACQUFMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 692.24, ALogP 4.91, HBA 10, HBD 0, PSA 108.66, QED 0.24
Compound (SMILES): O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)CC1c1cccc(F)c1O
InChIKey: SIUQZYNLSGJJCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 444.49, ALogP 5.04, HBA 6, HBD 1, PSA 78.68, QED 0.48
Compound (SMILES): O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)CC1c1cc(F)ccc1O
InChIKey: UEKKBQYUBLZVCB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 444.49, ALogP 5.04, HBA 6, HBD 1, PSA 78.68, QED 0.48
Compound (SMILES): O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)CC1c1ccc(F)cc1O
InChIKey: QGYYUJZCAWNHRQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 444.49, ALogP 5.04, HBA 6, HBD 1, PSA 78.68, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3c(O)cccc3F)s2)cn1
InChIKey: PTUVLVDEOIATPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 447.5, ALogP 4.38, HBA 7, HBD 1, PSA 83.61, QED 0.5
Compound (SMILES): CC(C)c1nn2ccccc2c1C1=NNC(=O)C[C@H]1C
InChIKey: FBMGIJYUJOIVIO-SNVBAGLBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 270.34, ALogP 2.32, HBA 4, HBD 1, PSA 58.76, QED 0.91
Compound (SMILES): CC(C)c1nn2ccccc2c1C1=NNC(=O)CC1
InChIKey: HCTNRDNHFBBRNW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 256.31, ALogP 2.07, HBA 4, HBD 1, PSA 58.76, QED 0.89
Compound (SMILES): CC(C)c1nn2ccccc2c1-c1ccc(=O)[nH]n1
InChIKey: HVJMIIQESHZSTK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 254.29, ALogP 2.21, HBA 4, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): O=C1CC2CCc3nn4ccccc4c3C2=NN1Cc1ccccc1
InChIKey: NKDUEEAIIYMKAZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 330.39, ALogP 3.03, HBA 4, HBD 0, PSA 49.97, QED 0.73
Compound (SMILES): CC12CCc3nn4ccccc4c3C1=NNC(=O)C2
InChIKey: SDXDHFGYMNLOKM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 254.29, ALogP 1.51, HBA 4, HBD 1, PSA 58.76, QED 0.77
Compound (SMILES): CC12CCc3nn4ccccc4c3C1=NN(Cc1ccccc1)C(=O)C2
InChIKey: FUHDPTQIFZAVRJ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.42, ALogP 3.42, HBA 4, HBD 0, PSA 49.97, QED 0.72
Compound (SMILES): O=c1cc2c(n[nH]1)-c1c(nn3ccccc13)CC2
InChIKey: VAUPDEYJCYIXFQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 238.25, ALogP 1.18, HBA 4, HBD 1, PSA 63.05, QED 0.64
Compound (SMILES): O=c1cc2c(nn1Cc1ccccc1)-c1c(nn3ccccc13)CC2
InChIKey: ICCMBQXKXPJDQR-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 328.38, ALogP 2.7, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): CC(C)c1nn2ccccc2c1-c1ccc(Cl)nn1
InChIKey: WYMGHYURHRYYAB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 272.74, ALogP 3.57, HBA 4, HBD 0, PSA 43.08, QED 0.72
Compound (SMILES): COc1ccc(-c2ccc(=O)[nH]n2)c2cc(C(C)C)nn12
InChIKey: YZAZZPQKKOHZMF-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 284.32, ALogP 2.22, HBA 5, HBD 1, PSA 72.28, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(C(C)C)nn12
InChIKey: KWDQBWJHNXTHPY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 374.44, ALogP 3.74, HBA 6, HBD 0, PSA 61.42, QED 0.53
Compound (SMILES): COc1ccc(C2=NNC(=O)CC2)c2cc(C(C)C)nn12
InChIKey: CRHPWLQRMNZHDW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.33, ALogP 2.08, HBA 5, HBD 1, PSA 67.99, QED 0.94
Compound (SMILES): COc1ccc(C2=NN(Cc3ccccc3)C(=O)CC2)c2cc(C(C)C)nn12
InChIKey: DAZLPJKWBKLVOK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 376.46, ALogP 3.99, HBA 5, HBD 0, PSA 59.2, QED 0.68
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(OC(F)(F)F)cc2)c1)C(=O)O
InChIKey: BCZXWVFNOOINGV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fussed PPARdelta expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 425.4, ALogP 4.18, HBA 4, HBD 2, PSA 84.86, QED 0.63
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2cccc(Oc3ccccc3)c2)c1)C(=O)O
InChIKey: KIBDJNDHJITXMI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fussed PPARgamma expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 433.5, ALogP 5.07, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccccc2Oc2ccccc2)c1)C(=O)O
InChIKey: RAOVZDHGUXLDBH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fussed PPARdelta expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.5, ALogP 5.07, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2cccc(-c3ccccc3)c2)c1)C(=O)O
InChIKey: ZDLLLSMGUYNIKU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fussed PPARgamma expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 417.51, ALogP 4.95, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccccc2-c2ccccc2)c1)C(=O)O
InChIKey: ZZZOPDYSYWKLLT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fussed PPARdelta expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 4.95, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(OCc3ccccc3)cc2)c1)C(=O)O
InChIKey: QXNHXQDADKHRRU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fussed PPARgamma expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 447.53, ALogP 4.86, HBA 4, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(OCCc3ccccc3)cc2)c1)C(=O)O
InChIKey: GFYXAMCIIBYSOS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fussed PPARgamma expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 461.56, ALogP 4.9, HBA 4, HBD 2, PSA 84.86, QED 0.4
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)c1)C(=O)O
InChIKey: AWMUDSVYMAZNQC-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fussed PPARdelta expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 451.49, ALogP 5.21, HBA 4, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)c1)C(=O)O
InChIKey: DPMJMRCDAHDVSG-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fussed PPARdelta expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 467.95, ALogP 5.72, HBA 4, HBD 2, PSA 84.86, QED 0.4
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccc(Br)cc3)cc2)c1)C(=O)O
InChIKey: SLSLHZJNGCVCPJ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fussed PPARdelta expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 512.4, ALogP 5.83, HBA 4, HBD 2, PSA 84.86, QED 0.36
Compound (SMILES): COCCCOc1ccc(-c2nccc(-c3cc4c([nH]3)[C@]3(CCCNC3)CNC4=O)n2)cn1
InChIKey: WEUREPGHRFDCFG-DEOSSOPVSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in LPS-stimulated human THP1 cells assessed as inhibition of Hsp27 phosphorylation pretreated 60 mins before LPS challenge measured after 10 mins
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.53, ALogP 2.31, HBA 7, HBD 3, PSA 114.05, QED 0.48
Compound (SMILES): COCCCOc1ccc(-c2nccc(-c3cc4c([nH]3)[C@@]3(CCCNC3)CNC4=O)n2)cn1
InChIKey: WEUREPGHRFDCFG-XMMPIXPASA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in LPS-stimulated human THP1 cells assessed as inhibition of Hsp27 phosphorylation pretreated 60 mins before LPS challenge measured after 10 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.53, ALogP 2.31, HBA 7, HBD 3, PSA 114.05, QED 0.48
Compound (SMILES): O=C1NCC2(CCCNC2)c2[nH]c(-c3ccnc(-c4cccnc4)n3)cc21
InChIKey: JCLSXGVSKDLMEO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in LPS-stimulated human THP1 cells assessed as inhibition of Hsp27 phosphorylation pretreated 60 mins before LPS challenge measured after 10 mins
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 360.42, ALogP 1.9, HBA 5, HBD 3, PSA 95.59, QED 0.65
Compound (SMILES): O=C1NC[C@@]2(CCCNC2)c2[nH]c(-c3ccnc(-c4cccnc4)n3)cc21
InChIKey: JCLSXGVSKDLMEO-FQEVSTJZSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in LPS-stimulated human THP1 cells assessed as inhibition of Hsp27 phosphorylation pretreated 60 mins before LPS challenge measured after 10 mins
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 360.42, ALogP 1.9, HBA 5, HBD 3, PSA 95.59, QED 0.65
Compound (SMILES): O=C1NC[C@]2(CCCNC2)c2[nH]c(-c3ccnc(-c4cccnc4)n3)cc21
InChIKey: JCLSXGVSKDLMEO-HXUWFJFHSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in LPS-stimulated human THP1 cells assessed as inhibition of Hsp27 phosphorylation pretreated 60 mins before LPS challenge measured after 10 mins
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 360.42, ALogP 1.9, HBA 5, HBD 3, PSA 95.59, QED 0.65
Compound (SMILES): CCn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIKey: MZHBPPLYAAFCPD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed as inhibition of ATP-induced IL1-beta release by ELISA in presence of human blood
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 420.9, ALogP 1.88, HBA 7, HBD 2, PSA 106.22, QED 0.72
Compound (SMILES): CC(C)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIKey: QNLZWZWRHWSHBM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed as inhibition of ATP-induced IL1-beta release by ELISA in presence of human blood
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 448.95, ALogP 2.52, HBA 7, HBD 2, PSA 106.22, QED 0.66
Compound (SMILES): COCCn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIKey: RBAADOGLQCDEJX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed as inhibition of ATP-induced IL1-beta release by ELISA in presence of human blood
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 450.92, ALogP 1.51, HBA 8, HBD 2, PSA 115.45, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)CC2.O=C(O)C(F)(F)F
InChIKey: WILASHFSCPOODJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 630.7, ALogP 6.06, HBA 7, HBD 3, PSA 130.09, QED 0.17
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)CC2.O=C(O)C(F)(F)F
InChIKey: NXMNEMZQCUWYLO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 630.7, ALogP 6.06, HBA 7, HBD 3, PSA 130.09, QED 0.17
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)CC2.O=C(O)C(F)(F)F
InChIKey: MPWQZRYFGOUFCB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 762.86, ALogP 6.11, HBA 10, HBD 3, PSA 157.78, QED 0.08
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)CC2.O=C(O)C(F)(F)F
InChIKey: XIQAOZHTIGTCBE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 762.86, ALogP 6.11, HBA 10, HBD 3, PSA 157.78, QED 0.08
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CCN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)C2.O=C(O)C(F)(F)F
InChIKey: WBTLDDUMYWCDNB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay
Measurement: IC50 > 6200 nM (pChEMBL 5.208000183105469)
Descriptors: MW 762.86, ALogP 6.11, HBA 10, HBD 3, PSA 157.78, QED 0.08
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CCN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)C2.O=C(O)C(F)(F)F
InChIKey: ZHXJGTWCMFAFFZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 762.86, ALogP 6.11, HBA 10, HBD 3, PSA 157.78, QED 0.08
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)CC2
InChIKey: PJGYNGUMVCKFGH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 776.89, ALogP 6.19, HBA 11, HBD 2, PSA 146.78, QED 0.07
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)OC)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)CC2
InChIKey: WWDLQJMCKHQUJJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 776.89, ALogP 6.19, HBA 11, HBD 2, PSA 146.78, QED 0.07
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CCN(CCc1ccc(NC(=O)c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)C2
InChIKey: ILJPDTWUECJVGE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 776.89, ALogP 6.19, HBA 11, HBD 2, PSA 146.78, QED 0.07
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CCN(CCc1ccc(NC(=O)c3ccc(C(=O)OC)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)C2
InChIKey: FKTHCDIXZKIHTP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 776.89, ALogP 6.19, HBA 11, HBD 2, PSA 146.78, QED 0.07
Compound (SMILES): Cc1c2c(n3c1CCCN1CCC[C@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: WQTXERXALASGRT-SFHVURJKSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 434.58, ALogP 3.86, HBA 5, HBD 2, PSA 80.36, QED 0.71
Compound (SMILES): Cc1c2c(n3c1CCCN1CCCC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: VNNXUBVMSLWQDG-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by HT patch clamp assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 448.61, ALogP 4.25, HBA 5, HBD 2, PSA 80.36, QED 0.68
Compound (SMILES): Cc1c2c(n3c1CCCN1CCOC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: WCKJSDUJHUSOFY-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by HT patch clamp assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.58, ALogP 3.1, HBA 6, HBD 2, PSA 89.59, QED 0.7
Compound (SMILES): CC(=O)N1CCN2CCCc3c(C)c4c(n3-c3ccc(C(N)=O)c(c3)NC[C@H]2C1)CC(C)(C)CC4=O
InChIKey: XCDOJFUINLERIX-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by HT patch clamp assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 491.64, ALogP 2.93, HBA 6, HBD 2, PSA 100.67, QED 0.64
Compound (SMILES): Cc1c2c(n3c1CCCN1CC[C@H](CNc4cc-3ccc4C(N)=O)C1)CC(C)(C)CC2=O
InChIKey: HIBZKCZRHCXVEZ-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by HT patch clamp assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 434.58, ALogP 3.72, HBA 5, HBD 2, PSA 80.36, QED 0.72
Compound (SMILES): Cc1c2c(n3c1CCCN1C[C@@H](F)C[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: RWRRZRNJYYDDSN-FUHWJXTLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by HT patch clamp assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 452.57, ALogP 3.81, HBA 5, HBD 2, PSA 80.36, QED 0.69
Compound (SMILES): Cc1c2c(n3c1CCCN1CCCC[C@@H]1[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: ZDILAMLZSXMAPA-FDDCHVKYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by HT patch clamp assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 462.64, ALogP 4.64, HBA 5, HBD 2, PSA 80.36, QED 0.65
Compound (SMILES): Cc1c2c(n3c1CCCN1CCC[C@@H](C1)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: PWJSZCCBSVIOCL-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by HT patch clamp assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 434.58, ALogP 3.86, HBA 5, HBD 2, PSA 80.36, QED 0.71
Compound (SMILES): NCc1ccccc1-c1ccc(C(=O)N2N=C(c3cccnc3)CC2c2c(O)cccc2F)s1
InChIKey: GWLORBQSEANZMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 472.55, ALogP 5.11, HBA 6, HBD 2, PSA 91.81, QED 0.42
Compound (SMILES): O=C(c1ccco1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: WIYFQNKIVFKELN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 333.35, ALogP 3.37, HBA 5, HBD 1, PSA 78.93, QED 0.8
Compound (SMILES): O=C(NCc1ccc(-n2cccn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: BXLWVAKSQMYQKF-HRUVVLKGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 468.94, ALogP 2.23, HBA 6, HBD 3, PSA 107.69, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)Nc1cccc2ccc(O)cc12
InChIKey: JEIXXLGXDSVBFJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 346.31, ALogP 5.21, HBA 2, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cccc2ccc(O)cc12
InChIKey: LHGZNGWJOMYGDX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 346.31, ALogP 5.21, HBA 2, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc2ccc(O)cc12
InChIKey: YWBIXRPISDZDFB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 346.31, ALogP 5.21, HBA 2, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1Cl)Nc1cccc2ccc(O)cc12
InChIKey: ZZRAIFAJILLITB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 312.76, ALogP 4.84, HBA 2, HBD 3, PSA 61.36, QED 0.63
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cccc2ccc(O)cc12
InChIKey: UKSPICJTNWQCOC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 312.76, ALogP 4.84, HBA 2, HBD 3, PSA 61.36, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc2ccc(O)cc12
InChIKey: QMDXAPAIOBUAGC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 312.76, ALogP 4.84, HBA 2, HBD 3, PSA 61.36, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc3ccc(O)cc23)c1
InChIKey: JCBUZWRPLCATEB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 292.34, ALogP 4.5, HBA 2, HBD 3, PSA 61.36, QED 0.65
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cccc2ccc(O)cc12
InChIKey: GZFMFMWSIJNSNG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 296.3, ALogP 4.33, HBA 2, HBD 3, PSA 61.36, QED 0.66
Compound (SMILES): COc1cccc(NC(=O)Nc2cccc3ccc(O)cc23)c1
InChIKey: BXPQTDGUQHQCEM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 308.34, ALogP 4.2, HBA 3, HBD 3, PSA 70.59, QED 0.68
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)Nc1cccc2ccc(O)cc12
InChIKey: DLVDOCMHOHXYPN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 323.31, ALogP 4.1, HBA 4, HBD 3, PSA 104.5, QED 0.5
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2cccc3ccc(O)cc23)c1
InChIKey: GCGBGQVKVAPXFI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 320.35, ALogP 4.39, HBA 3, HBD 3, PSA 78.43, QED 0.63
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cccc2ccc(O)cc12
InChIKey: SLFDNJIBKLVRJY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 357.21, ALogP 4.95, HBA 2, HBD 3, PSA 61.36, QED 0.61
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Nc2cccc3ccc(O)cc23)c1
InChIKey: GYOOMBBXBUHKIE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 350.37, ALogP 4.37, HBA 4, HBD 3, PSA 87.66, QED 0.61
Compound (SMILES): O=C(Nc1cccc(CO)c1)Nc1cccc2ccc(O)cc12
InChIKey: CCXXSCKGDKOFJV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.34, ALogP 3.68, HBA 3, HBD 4, PSA 81.59, QED 0.6
Compound (SMILES): CC(O)c1cccc(NC(=O)Nc2cccc3ccc(O)cc23)c1
InChIKey: ROPUPEBCTFSKMQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 322.36, ALogP 4.24, HBA 3, HBD 4, PSA 81.59, QED 0.58
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)Nc1cccc2ccc(O)cc12
InChIKey: HESPAXPTHYPSLE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 322.32, ALogP 3.89, HBA 3, HBD 4, PSA 98.66, QED 0.59
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)Nc1cccc2ccc(O)cc12
InChIKey: SCMPVDVELFUZGH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.2, ALogP 5.5, HBA 2, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)Nc1cccc2ccc(O)cc12
InChIKey: OPWUNYFLYSZYMK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 347.2, ALogP 5.5, HBA 2, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)Nc1cccc2ccc(O)cc12
InChIKey: SDIOEEPCYSUHDX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 347.2, ALogP 5.5, HBA 2, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cccc2ccc(O)cc12
InChIKey: HYPVVYCUIRGGJB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 347.2, ALogP 5.5, HBA 2, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cccc2ccc(O)cc12
InChIKey: SALIMPNYBBNRBC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 347.2, ALogP 5.5, HBA 2, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(F)(F)F)Nc1cccc2ccc(O)cc12
InChIKey: VPVNIJZYNPZHMR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 380.75, ALogP 5.86, HBA 2, HBD 3, PSA 61.36, QED 0.52
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1Cl)Nc1cccc2ccc(O)cc12
InChIKey: RIOIOAYAPNNFPT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.75, ALogP 5.86, HBA 2, HBD 3, PSA 61.36, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2ccc(O)cc12
InChIKey: NXGUFBJYGOURBZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 380.75, ALogP 5.86, HBA 2, HBD 3, PSA 61.36, QED 0.52
Compound (SMILES): COc1ccc(CN2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2=O)cc1
InChIKey: KNQGJTLFPWWGEW-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 435.45, ALogP 2.24, HBA 4, HBD 1, PSA 75.87, QED 0.68
Compound (SMILES): CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: LCDDAGSJHKEABN-MLGOLLRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 79600 nM (pChEMBL 4.099999904632568)
Descriptors: MW 401.43, ALogP 1.51, HBA 4, HBD 2, PSA 84.66, QED 0.71
Compound (SMILES): Cc1cc(CN)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: QWJOPXDAQCDRRM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of S1P1 receptor
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 389.28, ALogP 5.58, HBA 3, HBD 2, PSA 68.26, QED 0.61
Compound (SMILES): CC(=O)NCCc1csc2ccc(F)cc12
InChIKey: BGEUHXQJMMIBOC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 4.87 nM (pChEMBL 8.3100004196167)
Descriptors: MW 237.3, ALogP 2.72, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CC(=O)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIKey: QDUMTUZTHHQTAT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 363.45, ALogP 5.01, HBA 3, HBD 1, PSA 29.1, QED 0.69