lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc2c(NCCCCCN3CCCC3)nc(N3CCCC3)nc2cc1OC
InChIKey: KJZYQSRJMINCMW-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to biotinylated H4 (1 to 24) peptide substrate by scintillation proximity assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 427.59, ALogP 4.32, HBA 7, HBD 1, PSA 62.75, QED 0.54
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCCC3)c2cc1OC(C)C
InChIKey: PPVAFBFJRCLPRC-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to biotinylated H4 (1 to 24) peptide substrate by scintillation proximity assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 441.62, ALogP 4.7, HBA 7, HBD 1, PSA 62.75, QED 0.51
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCCC3)c2cc1Cl
InChIKey: DDSCIJXERNXQAP-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to biotinylated H4 (1 to 24) peptide substrate by scintillation proximity assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 417.99, ALogP 4.57, HBA 6, HBD 1, PSA 53.52, QED 0.6
Compound (SMILES): CCOc1cc2nc(N3CCCC3)nc(NCCCCCN3CCCC3)c2cc1OC
InChIKey: SRNNNMQHOGXLCY-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to biotinylated H4 (1 to 24) peptide substrate by scintillation proximity assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 427.59, ALogP 4.32, HBA 7, HBD 1, PSA 62.75, QED 0.54
Compound (SMILES): COc1cc2c(NCCCCCN3CCCC3)nc(N3CCCC3)nc2cc1OC(C)C
InChIKey: KVDGFQGPORILJE-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to biotinylated H4 (1 to 24) peptide substrate by scintillation proximity assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 441.62, ALogP 4.7, HBA 7, HBD 1, PSA 62.75, QED 0.51
Compound (SMILES): Cc1ncc(C)c(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)n1
InChIKey: BAZNCIHVTQDHPY-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs by radioligand binding assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 391.48, ALogP 2.42, HBA 7, HBD 0, PSA 80.04, QED 0.68
Compound (SMILES): C[C@@H]1CCN(c2nc(Cl)ncc2Cl)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: AZEODJNKUCFQHD-CYBMUJFWSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs by radioligand binding assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 432.32, ALogP 3.11, HBA 7, HBD 0, PSA 80.04, QED 0.59
Compound (SMILES): Cc1ncc(Cl)c(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)n1
InChIKey: GWEXBBKGSYMXAN-CQSZACIVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs by radioligand binding assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 411.9, ALogP 2.76, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc(Cl)c(C)n3)CC[C@H]2C)c1
InChIKey: ZYPOYCFNYHNGOZ-OAHLLOKOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium level after 60 mins by FLIPR assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 425.92, ALogP 3.07, HBA 7, HBD 0, PSA 80.04, QED 0.64
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc(C)c(Cl)n3)CC[C@H]2C)c1
InChIKey: JXQMTBAAHHLHPJ-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium level after 60 mins by FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.92, ALogP 3.07, HBA 7, HBD 0, PSA 80.04, QED 0.6
Compound (SMILES): COc1nc(N2CC[C@@H](C)N(C(=O)c3cc(C)ccc3-n3nccn3)CC2)ncc1C
InChIKey: DATGVCAABOBZPE-QGZVFWFLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium level after 60 mins by FLIPR assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 421.51, ALogP 2.42, HBA 8, HBD 0, PSA 89.27, QED 0.64
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)c(Cl)n3)CC[C@H]2C)c1
InChIKey: GOJNJXTZTUUGII-CQSZACIVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium level after 60 mins by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 479.89, ALogP 3.78, HBA 7, HBD 0, PSA 80.04, QED 0.53
Compound (SMILES): C[C@@H]1CCN(c2ncc(C(F)(F)F)c(Cl)n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: CZFJNTVOOOARTK-CYBMUJFWSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium level after 60 mins by FLIPR assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 465.87, ALogP 3.47, HBA 7, HBD 0, PSA 80.04, QED 0.55
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)c(C)n3)CC[C@H]2C)c1
InChIKey: NJWCKDWXWLTKKL-OAHLLOKOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs by radioligand binding assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 459.48, ALogP 3.43, HBA 7, HBD 0, PSA 80.04, QED 0.6
Compound (SMILES): COc1nc(N2CC[C@@H](C)N(C(=O)c3cc(C)ccc3-n3nccn3)CC2)ncc1C(F)(F)F
InChIKey: DAHNFBUGNJUTAL-OAHLLOKOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs by radioligand binding assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 475.48, ALogP 3.13, HBA 8, HBD 0, PSA 89.27, QED 0.57
Compound (SMILES): Cc1nc(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)ncc1C(F)(F)F
InChIKey: FMYLABPQNXURPE-CQSZACIVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs by radioligand binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.45, ALogP 3.13, HBA 7, HBD 0, PSA 80.04, QED 0.62
Compound (SMILES): COc1nc(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)ncc1C(F)(F)F
InChIKey: QSWUFEHBPXHQOO-CQSZACIVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs by radioligand binding assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 461.45, ALogP 2.83, HBA 8, HBD 0, PSA 89.27, QED 0.59
Compound (SMILES): C[C@@H]1CCN(c2nc(Cl)ncc2C(F)(F)F)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: QYKDJXURXXPTHP-CYBMUJFWSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs by radioligand binding assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 465.87, ALogP 3.47, HBA 7, HBD 0, PSA 80.04, QED 0.55
Compound (SMILES): Cc1ncc(C(F)(F)F)c(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)n1
InChIKey: BYNDBSNHEHAYRO-CQSZACIVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium level after 60 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.45, ALogP 3.13, HBA 7, HBD 0, PSA 80.04, QED 0.62
Compound (SMILES): Cc1cnc(Cl)nc1N1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)CC1
InChIKey: FNJOJWBDLXPSGO-OAHLLOKOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs by radioligand binding assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 411.9, ALogP 2.76, HBA 7, HBD 0, PSA 80.04, QED 0.62
Compound (SMILES): COc1ncc(C(F)(F)F)c(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)n1
InChIKey: UKRZFDJTWRPNBN-CQSZACIVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium level after 60 mins by FLIPR assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 461.45, ALogP 2.83, HBA 8, HBD 0, PSA 89.27, QED 0.59
Compound (SMILES): COc1cccc2c1C(NC[C@]1(c3ccccc3)CC[C@H](O)CC1)=NS2(=O)=O
InChIKey: BIALXFMHWCNRAQ-OQIWPSSASA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 expressed in mouse L929 cells assessed as decrease in ultrarapid potassium current amplitude
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 400.5, ALogP 2.61, HBA 5, HBD 2, PSA 87.99, QED 0.82
Compound (SMILES): COc1cccc2c1C(NC[C@]1(c3ccccc3)CC[C@@H](O)CC1)=NS2(=O)=O
InChIKey: BIALXFMHWCNRAQ-NBEIKUQISA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 expressed in mouse L929 cells assessed as decrease in ultrarapid potassium current amplitude
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 400.5, ALogP 2.61, HBA 5, HBD 2, PSA 87.99, QED 0.82
Compound (SMILES): CCNC(=O)O[C@H]1CC[C@](CNC2=NS(=O)(=O)c3cccc(OC)c32)(c2ccccc2)CC1
InChIKey: FZCOOJYUTWQXHI-XZMJRDFISA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 expressed in mouse L929 cells assessed as decrease in ultrarapid potassium current amplitude
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 471.58, ALogP 3.36, HBA 6, HBD 2, PSA 106.09, QED 0.67
Compound (SMILES): COc1cccc2c1C(NC[C@]1(c3ccccc3)CC[C@H](OC(=O)NC3CC3)CC1)=NS2(=O)=O
InChIKey: VZXUNPYWPNZMNF-FEHRVWHQSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 expressed in mouse L929 cells assessed as decrease in ultrarapid potassium current amplitude
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 483.59, ALogP 3.5, HBA 6, HBD 2, PSA 106.09, QED 0.65
Compound (SMILES): COc1cccc2c1C(NC[C@]1(c3ccccc3)CC[C@H](OC(=O)NCCC(F)(F)F)CC1)=NS2(=O)=O
InChIKey: IIYZDGPAUKPRTM-XZMJRDFISA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 expressed in mouse L929 cells assessed as decrease in ultrarapid potassium current amplitude
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 539.58, ALogP 4.29, HBA 6, HBD 2, PSA 106.09, QED 0.54
Compound (SMILES): COc1cccc2c1C(NC[C@]1(c3ccccc3)CC[C@H](OC(=O)Nc3nnc(C4CC4)s3)CC1)=NS2(=O)=O
InChIKey: SLEKHKOESUNGDP-GEQDBVPJSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 expressed in mouse L929 cells assessed as decrease in ultrarapid potassium current amplitude
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 567.69, ALogP 4.59, HBA 9, HBD 2, PSA 131.87, QED 0.42
Compound (SMILES): COc1cccc2c1C(NC[C@]1(c3ccccc3)CC[C@H](OC(=O)NS(=O)(=O)c3ccccc3)CC1)=NS2(=O)=O
InChIKey: XTFJGFFCGLLGRT-BFZJZIARSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 expressed in mouse L929 cells assessed as decrease in ultrarapid potassium current amplitude
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.69, ALogP 3.73, HBA 8, HBD 2, PSA 140.23, QED 0.43
Compound (SMILES): COc1cccc2c1C(NC[C@]1(c3ccccc3)CC[C@H](OC(=O)NCCO)CC1)=NS2(=O)=O
InChIKey: SVLXZYASOQYEPQ-XZMJRDFISA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 expressed in mouse L929 cells assessed as decrease in ultrarapid potassium current amplitude
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.58, ALogP 2.33, HBA 7, HBD 3, PSA 126.32, QED 0.55
Compound (SMILES): CCOP(=O)(NC(=O)O[C@H]1CC[C@](CNC2=NS(=O)(=O)c3cccc(OC)c32)(c2ccccc2)CC1)OCC
InChIKey: DLGCUEFHIVRLFA-AEEMYVKYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 expressed in mouse L929 cells assessed as decrease in ultrarapid potassium current amplitude
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.61, ALogP 4.52, HBA 9, HBD 2, PSA 141.62, QED 0.39
Compound (SMILES): COc1cccc2c1C(NC[C@]1(c3ccccc3)CC[C@H](OC(=O)Nc3ccc(N(C)C)cc3)CC1)=NS2(=O)=O
InChIKey: KUEIYBKAAMYFKI-IQBDUEADSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 expressed in mouse L929 cells assessed as decrease in ultrarapid potassium current amplitude
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 562.69, ALogP 4.93, HBA 7, HBD 2, PSA 109.33, QED 0.42
Compound (SMILES): COc1cccc2c1C(NC[C@]1(c3ccccc3)CC[C@H](OC(=O)N(C)CCN(C)C)CC1)=NS2(=O)=O
InChIKey: OYHASWSOIHPBLC-GBWRQWNLSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 expressed in mouse L929 cells assessed as decrease in ultrarapid potassium current amplitude
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.68, ALogP 3.24, HBA 7, HBD 1, PSA 100.54, QED 0.56
Compound (SMILES): COc1cccc2c1C(NC[C@]1(c3ccccc3)CC[C@H](N)CC1)=NS2(=O)=O
InChIKey: YKEXJSLKKZYECS-OQIWPSSASA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 expressed in mouse L929 cells assessed as decrease in ultrarapid potassium current amplitude
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.52, ALogP 2.57, HBA 5, HBD 2, PSA 93.78, QED 0.82
Compound (SMILES): CCOC(=O)N[C@H]1CC[C@](CNC2=NS(=O)(=O)c3cccc(OC)c32)(c2ccccc2)CC1
InChIKey: WFCSBBBTESOXNH-XZMJRDFISA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 expressed in mouse L929 cells assessed as decrease in ultrarapid potassium current amplitude
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 471.58, ALogP 3.36, HBA 6, HBD 2, PSA 106.09, QED 0.67
Compound (SMILES): CCNC(=O)N[C@H]1CC[C@](CNC2=NS(=O)(=O)c3cccc(OC)c32)(c2ccccc2)CC1
InChIKey: FXRXSLYILRGOMI-XZMJRDFISA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 expressed in mouse L929 cells assessed as decrease in ultrarapid potassium current amplitude
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.6, ALogP 2.93, HBA 5, HBD 3, PSA 108.89, QED 0.6
Compound (SMILES): COc1cccc2c1C(NC[C@]1(c3ccccc3)CC[C@H](NC(=O)OC(C)C)CC1)=NS2(=O)=O
InChIKey: QWHKGOUNYNQXJA-FEHRVWHQSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 expressed in mouse L929 cells assessed as decrease in ultrarapid potassium current amplitude
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 485.61, ALogP 3.75, HBA 6, HBD 2, PSA 106.09, QED 0.65
Compound (SMILES): COc1cccc2c1C(NC[C@]1(c3ccccc3)CC[C@H](NC(=O)OCC(F)(F)F)CC1)=NS2(=O)=O
InChIKey: MWGJTTLXQUOTQV-QBNMFFNISA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 expressed in mouse L929 cells assessed as decrease in ultrarapid potassium current amplitude
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 525.55, ALogP 3.9, HBA 6, HBD 2, PSA 106.09, QED 0.59
Compound (SMILES): CCS(=O)(=O)N[C@H]1CC[C@](CNC2=NS(=O)(=O)c3cccc(OC)c32)(c2ccccc2)CC1
InChIKey: CJQQFOJFFTZBPF-RXAXNXDRSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 expressed in mouse L929 cells assessed as decrease in ultrarapid potassium current amplitude
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 491.64, ALogP 2.55, HBA 6, HBD 2, PSA 113.93, QED 0.62
Compound (SMILES): Cn1nnc2ccc(C(c3ccc(OS(N)(=O)=O)cc3)n3cncn3)cc21
InChIKey: SMRMFVJXCAYQJF-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity (unknown origin) expressed in JEG-3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.41, ALogP 0.78, HBA 9, HBD 1, PSA 130.81, QED 0.54
Compound (SMILES): CCN(Cc1ccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)cc1)Cc1ccccn1
InChIKey: QVXMVMXYAKQLMU-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS (unknown origin) expressed in HEK293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 480.59, ALogP 2.88, HBA 6, HBD 1, PSA 105.83, QED 0.53
Compound (SMILES): CCN(Cc1ccc(C(=O)N2CCc3ccc(O)cc3C2)cc1)Cc1ccccn1
InChIKey: MDZDIQGONJLLLL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 401.51, ALogP 4.01, HBA 4, HBD 1, PSA 56.67, QED 0.68
Compound (SMILES): O=C(N[C@@H](CCCCNC1CC1c1ccccc1)C(=O)NCc1ccccc1)c1ccccc1
InChIKey: ZKIYEAILMJBDRZ-QLLQDVQFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 455.6, ALogP 4.42, HBA 3, HBD 3, PSA 70.23, QED 0.35
Compound (SMILES): C[C@@H]1COCCN1c1cc(=O)n2c(n1)N(Cc1cncc(Cl)c1)[C@H](C(F)(F)F)CC2
InChIKey: SPDQRCUBFSRAFI-DOMZBBRYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.86, ALogP 2.86, HBA 7, HBD 0, PSA 63.49, QED 0.73
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)N2CCOCC2)cc1Cl
InChIKey: GEPYBHCJBORHCE-SFHVURJKSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to NanoLuc luciferase conjugated CBP (unknown origin) expressed in HEK293 cells after overnight incubation by BRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 509.05, ALogP 5.48, HBA 7, HBD 0, PSA 65.55, QED 0.31
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2cn(CCc3ccsc3)nn2)cc1
InChIKey: LBLSLSOENGWIHL-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant human HDAC3/GST-tagged NCOR1 DAD (397 to 503 residues) expressed in baculovirus expression system using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 389.48, ALogP 4.08, HBA 6, HBD 2, PSA 85.83, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2cn(CCc3cccc([N+](=O)[O-])c3)nn2)s1
InChIKey: AXAUXMXVFLCQQK-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 in human HeLa nuclear extracts by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.48, ALogP 3.99, HBA 8, HBD 2, PSA 128.97, QED 0.26
Compound (SMILES): c1nc(-c2cn(CC3CO3)nn2)c2cc[nH]c2n1
InChIKey: SGBZXUCHKSJHOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) after 20 mins by radiometric analysis in presence of [gamma33P]-ATP
Measurement: IC50 = 2728 nM (pChEMBL 5.559999942779541)
Descriptors: MW 242.24, ALogP 0.62, HBA 6, HBD 1, PSA 84.81, QED 0.68
Compound (SMILES): COc1ccccc1C(=O)NCCNc1cccc(NS(=O)(=O)c2cc(-c3ccccc3)ccc2OC)c1
InChIKey: SKIGBZVXLDQTGJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHOK1 cells by NFAT-response luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.63, ALogP 5.01, HBA 6, HBD 3, PSA 105.76, QED 0.23
Compound (SMILES): COc1cccc(-c2ccc(OC)c(S(=O)(=O)Nc3cccc(NCCNC(=O)c4ccccc4OC)c3)c2)c1
InChIKey: OJXHKTABXFJGMV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHOK1 cells by NFAT-response luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 561.66, ALogP 5.02, HBA 7, HBD 3, PSA 114.99, QED 0.21
Compound (SMILES): COC(=O)c1cccc(-c2ccc(OC)c(S(=O)(=O)Nc3cccc(NCCNC(=O)c4ccccc4OC)c3)c2)c1
InChIKey: CTKGTXXMHKYDRW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHOK1 cells by NFAT-response luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.67, ALogP 4.8, HBA 8, HBD 3, PSA 132.06, QED 0.16
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(OC)c(S(=O)(=O)Nc3cccc(NCCNC(=O)c4ccccc4OC)c3)c2)c1
InChIKey: XYIGVXXLYDYNAI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHOK1 cells by NFAT-response luciferase reporter gene assay
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 588.69, ALogP 4.37, HBA 7, HBD 4, PSA 134.86, QED 0.18
Compound (SMILES): COc1ccccc1C(=O)NCCNc1cccc(NS(=O)(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)ccc2OC)c1
InChIKey: UJUQIPRQLKMFJX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHOK1 cells by NFAT-response luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 602.71, ALogP 4.72, HBA 7, HBD 3, PSA 126.07, QED 0.2
Compound (SMILES): COc1ccccc1C(=O)NCCNc1cccc(NS(=O)(=O)c2cc(-c3cccc(C(=O)N4CCC4)c3)ccc2OC)c1
InChIKey: YLNLBHUCFXXOMC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHOK1 cells by NFAT-response luciferase reporter gene assay
Measurement: EC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 614.72, ALogP 4.86, HBA 7, HBD 3, PSA 126.07, QED 0.19
Compound (SMILES): COc1ccccc1C(=O)NCCNc1cccc(NS(=O)(=O)c2cc(-c3cccc(N)c3)ccc2OC)c1
InChIKey: GMYOVBWXRYDURC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHOK1 cells by NFAT-response luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 546.65, ALogP 4.6, HBA 7, HBD 4, PSA 131.78, QED 0.16
Compound (SMILES): COc1ccccc1C(=O)NCCNc1cccc(NS(=O)(=O)c2cc(-c3cccc(F)c3)ccc2OC)c1
InChIKey: URRWWESPSSINPY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHOK1 cells by NFAT-response luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.62, ALogP 5.15, HBA 6, HBD 3, PSA 105.76, QED 0.22
Compound (SMILES): COc1ccccc1C(=O)NCCNc1cccc(NS(=O)(=O)c2cc(-c3cccnc3)ccc2OC)c1
InChIKey: MLEYFDJNWQGHCP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHOK1 cells by NFAT-response luciferase reporter gene assay
Measurement: EC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 532.62, ALogP 4.41, HBA 7, HBD 3, PSA 118.65, QED 0.24
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccccc2)c1
InChIKey: LWGIWXRRTKTHLG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHOK1 cells by NFAT-response luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.69, ALogP 4.71, HBA 6, HBD 3, PSA 116.84, QED 0.22
Compound (SMILES): COc1cccc(C(=O)NCCNc2cccc(NS(=O)(=O)c3cc(-c4cccc(C(=O)N(C)C)c4)ccc3OC)c2)c1
InChIKey: AINDCHPKOIXBSO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHOK1 cells by NFAT-response luciferase reporter gene assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 602.71, ALogP 4.72, HBA 7, HBD 3, PSA 126.07, QED 0.2
Compound (SMILES): COc1ccc(C(=O)NCCNc2cccc(NS(=O)(=O)c3cc(-c4cccc(C(=O)N(C)C)c4)ccc3OC)c2)cc1
InChIKey: VSRZCPIUDDLGPT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHOK1 cells by NFAT-response luciferase reporter gene assay
Measurement: EC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 602.71, ALogP 4.72, HBA 7, HBD 3, PSA 126.07, QED 0.2
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cccnc3)cc1CC2
InChIKey: TXDKBFFENSXLEB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticosterone
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 262.32, ALogP 2.74, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): c1cncc(-c2ccc3c(c2)CCc2nnc(C4CC4)n2-3)c1
InChIKey: RTWDTXKWUNXISB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticosterone
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 288.35, ALogP 3.31, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): FC(F)(F)c1nnc2n1-c1ccc(-c3cccnc3)cc1CC2
InChIKey: IJXJGCXGENZIFO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticosterone
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.29, ALogP 3.45, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): c1cncc(-c2ccc3c(c2)CCc2nnc(C4CCCCC4)n2-3)c1
InChIKey: HDNHONFDXAXTHX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticosterone
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 330.44, ALogP 4.48, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): c1ccc(-c2nnc3n2-c2ccc(-c4cccnc4)cc2CC3)cc1
InChIKey: IRIDOYGIOXFPNA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticosterone
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 324.39, ALogP 4.09, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc(F)c3)cc1CC2
InChIKey: ZPWWADPDFMLHOT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticosterone
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 280.31, ALogP 2.88, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc(C(F)(F)F)c3)cc1CC2
InChIKey: IJPBQYGCFMQZAV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticosterone
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 330.31, ALogP 3.76, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): COC(=O)c1cncc(-c2ccc3c(c2)CCc2nnc(C)n2-3)c1
InChIKey: CRQOWDFBJSYIHC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticosterone
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 320.35, ALogP 2.52, HBA 6, HBD 0, PSA 69.9, QED 0.68
Compound (SMILES): CNC(=O)c1cncc(-c2ccc3c(c2)CCc2nnc(C)n2-3)c1
InChIKey: NIMVOGCRTYHMMK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticosterone
Measurement: IC50 > 8333 nM (pChEMBL 5.078999996185303)
Descriptors: MW 319.37, ALogP 2.1, HBA 5, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc(C(=O)N(C)C)c3)cc1CC2
InChIKey: LLQSZEPBESZTKT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticosterone
Measurement: IC50 > 8333 nM (pChEMBL 5.078999996185303)
Descriptors: MW 333.4, ALogP 2.44, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc(S(C)(=O)=O)c3)cc1CC2
InChIKey: XUBBLADRWSJVEG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticosterone
Measurement: IC50 > 8333 nM (pChEMBL 5.078999996185303)
Descriptors: MW 340.41, ALogP 2.14, HBA 6, HBD 0, PSA 77.74, QED 0.71
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc(S(=O)(=O)c4ccccc4)c3)cc1CC2
InChIKey: UARIGMPPYBYPPC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticosterone
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 402.48, ALogP 3.57, HBA 6, HBD 0, PSA 77.74, QED 0.52
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc(C(C)(C)O)c3)cc1CC2
InChIKey: VTUCMYOGRJBFIC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticosterone
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 320.4, ALogP 2.96, HBA 5, HBD 1, PSA 63.83, QED 0.79
Compound (SMILES): COC(=O)C(C)(C)c1cncc(-c2ccc3c(c2)CCc2nnc(C)n2-3)c1
InChIKey: UKVAASXUVURSEK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticosterone
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 362.43, ALogP 3.19, HBA 6, HBD 0, PSA 69.9, QED 0.67
Compound (SMILES): CC(C)(O)c1cncc(-c2ccc3c(c2)CCc2nnc(C(F)(F)F)n2-3)c1
InChIKey: ZXUXVCTYAMVJCE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticosterone
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 374.37, ALogP 3.67, HBA 5, HBD 1, PSA 63.83, QED 0.74
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc([C@](C)(O)C(F)(F)F)c3)cc1CC2
InChIKey: YTLROJLEAFXNIK-SFHVURJKSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticosterone
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 374.37, ALogP 3.51, HBA 5, HBD 1, PSA 63.83, QED 0.75
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc([C@@](C)(O)C(F)(F)F)c3)cc1CC2
InChIKey: YTLROJLEAFXNIK-GOSISDBHSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticosterone
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 374.37, ALogP 3.51, HBA 5, HBD 1, PSA 63.83, QED 0.75
Compound (SMILES): C[C@](O)(c1cncc(-c2ccc3c(c2)CCc2nnc(C(F)(F)F)n2-3)c1)C(F)(F)F
InChIKey: YAMPGCMQDDRWQX-KRWDZBQOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticosterone
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 428.34, ALogP 4.22, HBA 5, HBD 1, PSA 63.83, QED 0.62
Compound (SMILES): C[C@@](O)(c1cncc(-c2ccc3c(c2)CCc2nnc(C(F)(F)F)n2-3)c1)C(F)(F)F
InChIKey: YAMPGCMQDDRWQX-QGZVFWFLSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticosterone
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 428.34, ALogP 4.22, HBA 5, HBD 1, PSA 63.83, QED 0.62
Compound (SMILES): O=C(NCCCNC(=O)c1cc2cc(O)c(O)cc2[nH]1)c1cc2ccccc2[nH]1
InChIKey: JQEVTTXWULEQMN-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (strain A/X-31 H3N2)
UniProt: Q9IQ47
Assay: Inhibition of recombinant Influenza virus A/X-31 N-terminal RdRp PA subunit (1 to 217) expressed in Escherichia coli using single-stranded circular DNA plasmid M13mp18 as substrate after 2 hrs by agarose gel electrophoresis
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 392.42, ALogP 2.61, HBA 4, HBD 6, PSA 130.24, QED 0.22
Compound (SMILES): O=C(NCCCCNC(=O)c1cc2cc(O)c(O)cc2[nH]1)c1cc2cc(O)c(O)cc2[nH]1
InChIKey: TYRJRBAMVHMUTQ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (strain A/X-31 H3N2)
UniProt: Q9IQ47
Assay: Inhibition of recombinant Influenza virus A/X-31 N-terminal RdRp PA subunit (1 to 217) expressed in Escherichia coli using single-stranded circular DNA plasmid M13mp18 as substrate after 2 hrs by agarose gel electrophoresis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 438.44, ALogP 2.41, HBA 6, HBD 8, PSA 170.7, QED 0.16
Compound (SMILES): CCN(C(=O)c1ccc(CNc2nc(NCN3CCN(C)CC3)nc(N3CCCc4ccccc43)n2)cc1)c1cccc(C)c1
InChIKey: RUYCJSZYSSBCCM-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 605.79, ALogP 5.16, HBA 9, HBD 2, PSA 92.76, QED 0.25
Compound (SMILES): CCN(C(=O)c1ccc(CNc2nc(NC(C)C)nc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1)c1cccc(C)c1
InChIKey: WGNGBKMCAMIONA-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 595.75, ALogP 5.86, HBA 9, HBD 2, PSA 104.74, QED 0.22
Compound (SMILES): CCN(C(=O)c1ccc(CNc2nc(Nc3ccccc3)nc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1)c1cccc(C)c1
InChIKey: KIDUCIZJWYBMGT-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 629.77, ALogP 6.78, HBA 9, HBD 2, PSA 104.74, QED 0.16
Compound (SMILES): CCN(C(=O)c1ccc(CNc2nc(NCc3ccccc3)nc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1)c1cccc(C)c1
InChIKey: QMBUGXXPGPGUPD-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 643.79, ALogP 6.65, HBA 9, HBD 2, PSA 104.74, QED 0.15
Compound (SMILES): CCN(C(=O)c1ccc(CNc2nc(NC)nc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1)c1cccc(C)c1
InChIKey: IYGGTOCJJOTNES-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 567.69, ALogP 5.08, HBA 9, HBD 2, PSA 104.74, QED 0.27
Compound (SMILES): CCN(C(=O)c1ccc(CNc2nc(O)nc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1)c1cccc(C)c1
InChIKey: LAAXQOLXEWLYMN-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 554.65, ALogP 4.74, HBA 9, HBD 2, PSA 112.94, QED 0.3
Compound (SMILES): CCN(C(=O)c1ccc(CNc2nc(NCCN3CCN(C)CC3)nc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1)c1cccc(C)c1
InChIKey: CDVZHXHORLPPIL-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 (unknown origin) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 679.87, ALogP 4.7, HBA 11, HBD 2, PSA 111.22, QED 0.21
Compound (SMILES): CCN(C(=O)c1ccc(CNc2nc(NCCN(C)C)nc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1)c1cccc(C)c1
InChIKey: UEYOQAFAZYHFFH-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 624.79, ALogP 5.01, HBA 10, HBD 2, PSA 107.98, QED 0.21
Compound (SMILES): CCN(C(=O)c1ccc(CNc2nc(NCC(=O)O)nc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1)c1cccc(C)c1
InChIKey: WWMXRTXQOXWIEF-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 611.7, ALogP 4.54, HBA 10, HBD 3, PSA 142.04, QED 0.21
Compound (SMILES): CCN(C(=O)c1ccc(CNc2nc(NCCc3ccco3)nc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1)c1cccc(C)c1
InChIKey: UVNSDPJUIFXSDS-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 647.78, ALogP 6.29, HBA 10, HBD 2, PSA 117.88, QED 0.15
Compound (SMILES): CCN(C(=O)c1ccc(CNc2nc(NC3CCCCC3)nc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1)c1cccc(C)c1
InChIKey: JNTRDWXGTHRFEO-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 635.81, ALogP 6.78, HBA 9, HBD 2, PSA 104.74, QED 0.18
Compound (SMILES): CCN(C(=O)c1ccc(CNc2nc(NCc3ccccc3)nc(N3CCc4ccccc4C3)n2)cc1)c1cccc(C)c1
InChIKey: UXAARJRUKXHTLY-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 583.74, ALogP 6.63, HBA 7, HBD 2, PSA 86.28, QED 0.19
Compound (SMILES): CCN(C(=O)c1ccc(CNc2nc(Cl)nc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1)c1cccc(C)c1
InChIKey: BUHMQGSRRKXFKG-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 573.1, ALogP 5.69, HBA 8, HBD 1, PSA 92.71, QED 0.27
Compound (SMILES): CCN(C(=O)c1ccc(CNc2ncnc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1)c1cccc(C)c1
InChIKey: HUDPNFVNMFYVJI-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 538.65, ALogP 5.04, HBA 8, HBD 1, PSA 92.71, QED 0.32
Compound (SMILES): CCN(C(=O)c1ccc(CNc2nc(NCCN3CCN(C)CC3)nc(N3CCc4ccccc4C3)n2)cc1)c1cccc(C)c1
InChIKey: GYJBRTKAEHLDQW-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 619.82, ALogP 4.68, HBA 9, HBD 2, PSA 92.76, QED 0.25
Compound (SMILES): CCN(C(=O)c1ccc(CNc2nc(NCCN(C)C)nc(N3CCc4ccccc4C3)n2)cc1)c1cccc(C)c1
InChIKey: RGXRDSPPMREJGO-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 564.74, ALogP 5, HBA 8, HBD 2, PSA 89.52, QED 0.26
Compound (SMILES): CCN(C(=O)c1ccc(CNc2ncnc(N3CCc4ccccc4C3)n2)cc1)c1cccc(C)c1
InChIKey: HOOPQXOXPIELBC-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 478.6, ALogP 5.02, HBA 6, HBD 1, PSA 74.25, QED 0.4
Compound (SMILES): CCN(C(=O)c1ccc(CNc2ncnc(N3CCc4cc(F)ccc4C3)n2)cc1)c1cccc(C)c1
InChIKey: YJKZMNRVNNOJMV-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 496.59, ALogP 5.16, HBA 6, HBD 1, PSA 74.25, QED 0.38
Compound (SMILES): CCN(C(=O)c1ccc(CNc2ncnc(N3CCc4ccc(F)cc4C3)n2)cc1)c1cccc(C)c1
InChIKey: BQTZMXHBPFWGTA-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 496.59, ALogP 5.16, HBA 6, HBD 1, PSA 74.25, QED 0.38
Compound (SMILES): CCN(C(=O)c1ccc(CNc2ncnc(N3Cc4ccccc4C3)n2)cc1)c1cccc(C)c1
InChIKey: OXLBMQCGUGQHRJ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 464.57, ALogP 4.98, HBA 6, HBD 1, PSA 74.25, QED 0.42