lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cc(CCc2cc(O)ccc2O)ccc1O
InChIKey: LFWUGCULXWIAOP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56lck autophosphorylation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 274.27, ALogP 2.29, HBA 4, HBD 4, PSA 97.99, QED 0.64
Compound (SMILES): O=C(O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: LULATDWLDJOKCX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-R Tyrosine kinase (TK)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 275.26, ALogP 2.11, HBA 5, HBD 5, PSA 110.02, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIKey: BVFIVGIHHLRXBD-OALUTQOASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for Src protein tyrosine kinase
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 573.33, ALogP 2.34, HBA 8, HBD 5, PSA 184.11, QED 0.21
Compound (SMILES): O=C(O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O
InChIKey: XGAACHAKZZGIBP-VIZOYTHASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.24, ALogP 2.25, HBA 5, HBD 4, PSA 110.35, QED 0.51
Compound (SMILES): COCCOc1cc2c(cc1OC)Cc1c(Nc3cc(OC)c(Cl)cc3Cl)ncnc1N2
InChIKey: XMAKXDZNYHCNHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn dependent cellular proliferation of rat 2 fibroblast cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 477.35, ALogP 5.22, HBA 8, HBD 2, PSA 86.76, QED 0.33
Compound (SMILES): O=C(NO)C1CCS(=O)(=O)N1Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: LLVLFZAKVKFNSB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human Matrix metalloprotease-9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 415.3, ALogP 3.07, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): O=C(NO)C1CCS(=O)(=O)N1CCc1ccc(-c2ccccc2)cc1
InChIKey: PIZFUXJESIVHOO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human Matrix metalloprotease-9
Measurement: Ki = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 360.44, ALogP 1.81, HBA 4, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): CCN1c2ncc(CCc3ccc(N)cc3)cc2C(=O)N(C)c2cccnc21
InChIKey: FRCQVLZROSBBMT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.46, ALogP 3.59, HBA 5, HBD 1, PSA 75.35, QED 0.71
Compound (SMILES): CCN1c2ncc(CCc3ccc4ccccc4c3)cc2C(=O)N(C)c2cccnc21
InChIKey: JCGHBHWUCQLJPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.51, ALogP 5.16, HBA 4, HBD 0, PSA 49.33, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LSTJJGABMCAEID-PNDQWXMRSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 428.49, ALogP 1.89, HBA 6, HBD 3, PSA 113.96, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)CCSc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: DOIAAMNEXGWYFQ-JOHXPNBHSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 444.55, ALogP 2.6, HBA 6, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccnc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: MMLSITAQXAJIKI-MBFMUOJQSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.45, ALogP 0.89, HBA 7, HBD 3, PSA 126.85, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1nccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: XIXLDPQKLDUHOJ-MBFMUOJQSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.45, ALogP 0.89, HBA 7, HBD 3, PSA 126.85, QED 0.55
Compound (SMILES): O=C(NO)C1CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIKey: CMALBPMZEURNBK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human Matrix metalloprotease-9
Measurement: Ki = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 346.41, ALogP 1.76, HBA 4, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): COc1ccc2sc3c(c2c1)SCCNC3=O
InChIKey: KGMSYXGSYGEHIS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 265.36, ALogP 2.75, HBA 4, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): N=C(N)c1ccc2c(ccn2Cc2ccc([N+](=O)[O-])cc2N)c1
InChIKey: CDKWKTKYTBQOLG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition constant against bovine thrombin
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 309.33, ALogP 2.46, HBA 5, HBD 3, PSA 123.96, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: UVNUKWQAHJOJOZ-NHDFCTKWSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 470.52, ALogP 1.93, HBA 7, HBD 3, PSA 123.19, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: IQUVUZFLISFKHB-DXLHLIRXSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.41, ALogP 0.98, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): N=C(N)c1ccc2c(ccn2Cc2cccc([N+](=O)[O-])c2)c1
InChIKey: SHTQZODGNRZEIP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition constant against bovine thrombin
Measurement: Ki = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 294.31, ALogP 2.88, HBA 4, HBD 2, PSA 97.94, QED 0.33
Compound (SMILES): Cc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIKey: BHKJFXIFSPGOKG-IWFAQAQTSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 512.65, ALogP 3.12, HBA 6, HBD 3, PSA 113.96, QED 0.44
Compound (SMILES): O=C(NO)[C@H]1CCCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: XBJDUGZISLIDRA-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human Matrix metalloprotease-9
Measurement: Ki < 2.1 nM (pChEMBL 8.678000450134277)
Descriptors: MW 394.88, ALogP 2.81, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): O=C(NO)[C@H]1CCCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1
InChIKey: NVAYQDCPVGCOHV-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human Matrix metalloprotease-9
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 361.42, ALogP 1.55, HBA 5, HBD 2, PSA 99.6, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(Oc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: YPDLHOCWYZLMQS-ZRENRBBTSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 456.5, ALogP 2.14, HBA 7, HBD 3, PSA 123.19, QED 0.47
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c(C(=O)N(C)C)c(C)c3C[C@H]2C1
InChIKey: NUVXFIRXXODNLS-GAJHUEQPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against Kappa opioid receptor using [3H]U-69593 radioligand in mouse brain homogenates
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 381.52, ALogP 3.11, HBA 3, HBD 2, PSA 59.57, QED 0.86
Compound (SMILES): N=C(N)c1ccc2c(ccn2Cc2cccc(N)c2)c1
InChIKey: PHWLXNIGOXPBJT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant against bovine trypsin
Measurement: Ki = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 264.33, ALogP 2.56, HBA 3, HBD 3, PSA 80.82, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(C2CCCC2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: UNPCCXYBLKSDAQ-GVLQVIKUSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 432.52, ALogP 2, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(CN3[C@@H](C(=O)NO)CCCS3(=O)=O)cc2)cc1
InChIKey: QAIMUZSIIGFZOG-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human Matrix metalloprotease-9
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 416.54, ALogP 3.45, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(CN3[C@@H](C(=O)NO)CCCS3(=O)=O)cc2)cc1
InChIKey: QVCXUWWKONKLBL-GOSISDBHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human Matrix metalloprotease-9
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 390.46, ALogP 2.16, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): N=C(N)c1ccc2nc(Cc3nc4ccc(C(=N)N)cc4[nH]3)[nH]c2c1
InChIKey: QZKOOEFIMWKZPK-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human Tryptase beta 2 expressed in yeast cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 332.37, ALogP 1.6, HBA 4, HBD 6, PSA 157.1, QED 0.25
Compound (SMILES): CCN1c2ncc(CCc3ccnc(C(=O)O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: CBXJOSHGKNHPAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.89, ALogP 3.76, HBA 6, HBD 1, PSA 99.52, QED 0.61
Compound (SMILES): CCN1c2ncc(CCc3ccccc3C)cc2C(=O)N(C)c2cccnc21
InChIKey: JFFZDHWSXQDFFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.47, ALogP 4.32, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)CCOc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: DAFOUBUJNBLQIH-GVLQVIKUSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 428.49, ALogP 1.89, HBA 6, HBD 3, PSA 113.96, QED 0.53
Compound (SMILES): CN1CCN(Cc2cc(Br)cc(C(=O)NO)c2N(C)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: LGVIBWRSRHZDQG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 623.96, ALogP 4.59, HBA 7, HBD 2, PSA 102.42, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)CSc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: METZBKHOGNFONR-ASCMOBCVSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 430.53, ALogP 2.21, HBA 6, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)Oc1cccc2cc(Br)ccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: HFRMGMUQOMNLHR-ISGSGWSNSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 507.38, ALogP 2.65, HBA 6, HBD 3, PSA 113.96, QED 0.47
Compound (SMILES): CC(C)C(NC(=O)COc1cc2ccccc2cc1NS(=O)(=O)C(F)(F)F)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: DSVOWLRMMWVDKT-ULUNDTCASA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of Caspase-6
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 547.51, ALogP 1.37, HBA 8, HBD 4, PSA 160.13, QED 0.34
Compound (SMILES): CC(C)C(NC(=O)COc1cc2ccccc2cc1C(=O)O)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: JPRMMEXMBCGVFV-KATGSKEPSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of Caspase-6
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 444.44, ALogP 0.81, HBA 7, HBD 4, PSA 151.26, QED 0.44
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCC3CCCC[C@@H]3C2)CC1
InChIKey: IFUDRLSXETXJHT-IDYZSHNDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 on CHO cell membranes by [3H]U-69593 displacement.
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 352.52, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C(C2CCCCC2)C2CCCCC2)CC1
InChIKey: PXFVUZDVIRDKOZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 on CHO cell membranes by [3H]U-69593 displacement.
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 394.6, ALogP 5.57, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): CC(C)C(NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: ZYWFKPCNVPPHDB-YQHFOJDRSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of Caspase-6
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 399.45, ALogP 1.14, HBA 6, HBD 4, PSA 116.76, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: QFKHZABETHFMHQ-MBFMUOJQSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 415.45, ALogP 0.89, HBA 7, HBD 3, PSA 126.85, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2ncccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: UIBVGCZFIFUINI-MBFMUOJQSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.45, ALogP 0.89, HBA 7, HBD 3, PSA 126.85, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)CCCc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: FQPDLFQJGSURHC-ZRENRBBTSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 426.51, ALogP 2.44, HBA 5, HBD 3, PSA 104.73, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)CSc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: BVAULMYVOSWSBQ-KJMDXERQSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 430.53, ALogP 2.21, HBA 6, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIKey: KZQZXGOXGSLNTB-IZAXUBKRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 on CHO cell membranes by [3H]U-69593 displacement.
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 340.51, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CC(C)C(NC(=O)COc1c(C(=O)O)ccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: AOUFLZQXBYFGOZ-DBXLBAIQSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of Caspase-6
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 444.44, ALogP 0.81, HBA 7, HBD 4, PSA 151.26, QED 0.44
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(Cc2ccccc2)CC1
InChIKey: ZRIOIQJUIUJPED-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 on CHO cell membranes by [3H]U-69593 displacement.
Measurement: Ki = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 306.41, ALogP 3.24, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): CCN1c2ncc(COc3ccncc3)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: BMCALDMFEXQQRY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase K103N
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 379.4, ALogP 3.34, HBA 6, HBD 0, PSA 71.45, QED 0.65
Compound (SMILES): CCN1c2ncc(CCc3ccccn3)cc2C(=O)N(C)c2cccnc21
InChIKey: KTGXCGWBRPNPJN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.43, ALogP 3.4, HBA 5, HBD 0, PSA 62.22, QED 0.71
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1C
InChIKey: DTTGMWBHWRMEES-QBFSEMIESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 253.3, ALogP 2.35, HBA 5, HBD 1, PSA 68.12, QED 0.62
Compound (SMILES): CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C
InChIKey: VOKSWYLNZZRQPF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor (unknown origin)
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC(C)[C@H]1CC[C@H](N2CCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIKey: KZQZXGOXGSLNTB-UAPYVXQJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 on CHO cell membranes by [3H]U-69593 displacement.
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 340.51, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2C3CCCC2CCC3)CC1
InChIKey: XVFXJQGBDPFCRF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human Nociceptin receptor on CHO cell membranes by [3H]N/OFQ displacement.
Measurement: Ki = 7.49 nM (pChEMBL 8.130000114440918)
Descriptors: MW 338.5, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OCCN3CCCCC3)cc2)c2c(C)cccc2C(=O)NO)cc1
InChIKey: QDBZCMIHMMMYES-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotease-13.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 553.68, ALogP 4.38, HBA 7, HBD 2, PSA 108.41, QED 0.27
Compound (SMILES): CCN1c2ncc(COc3ccnc(C)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: QTKKWORDBGQVCP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 409.88, ALogP 4.16, HBA 6, HBD 0, PSA 71.45, QED 0.6
Compound (SMILES): CCN1c2ncc(COc3ccncc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: SSBKOEBEWJHUQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase K103N
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 395.85, ALogP 3.85, HBA 6, HBD 0, PSA 71.45, QED 0.62
Compound (SMILES): CC1(C)C2CCC(CN3CCC(N4C(=O)Cc5ccccc54)CC3)C1C2
InChIKey: VBVYMUJWPFCVLU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 on CHO cell membranes by [3H]U-69593 displacement.
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 352.52, ALogP 4.11, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CC(C)=CCN1CCC2(C)c3cc(O)c(I)cc3CC1C2C
InChIKey: BWXORCIRGKQZPT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was measured on Sigma receptor type 1 using [3H]- pentazocine as radioligand
Measurement: Ki = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 411.33, ALogP 4.49, HBA 2, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(C(=O)OC(C)(C)C)CC3)cc(Br)cc2C(=O)NO)cc1
InChIKey: FMQWWPFJFLUCHZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotease-13.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 613.53, ALogP 3.45, HBA 8, HBD 2, PSA 128.72, QED 0.36
Compound (SMILES): N=C(N)c1ccc(OCCOc2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)cc1
InChIKey: BJXTWYLLSITRJP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant against bovine trypsin
Measurement: Ki = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 414.47, ALogP 3.26, HBA 5, HBD 5, PSA 146.88, QED 0.17
Compound (SMILES): CN(O)C(=O)c1ccccc1
InChIKey: DDSSLJHUWRMSSP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 151.16, ALogP 1.15, HBA 2, HBD 1, PSA 40.54, QED 0.48
Compound (SMILES): CCN1c2ncc(CCc3cccnc3)cc2C(=O)N(C)c2cccnc21
InChIKey: SHONGYQWPMGFBR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.43, ALogP 3.4, HBA 5, HBD 0, PSA 62.22, QED 0.71
Compound (SMILES): CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2cccnc21
InChIKey: QSEZKNHRUQRMIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.43, ALogP 3.4, HBA 5, HBD 0, PSA 62.22, QED 0.71
Compound (SMILES): CCN1c2ncc(COc3cccc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: GGICVMHKERQRRS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 409.88, ALogP 4.04, HBA 6, HBD 1, PSA 84.58, QED 0.52
Compound (SMILES): CCN1c2ncc(COc3cccc(C(N)=O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: VWPZVQSMQVKQCI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 437.89, ALogP 3.56, HBA 6, HBD 1, PSA 101.65, QED 0.61
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1CCc1ccccc1
InChIKey: QDAZULNAIABWLW-CZIZESTLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 343.42, ALogP 3.96, HBA 5, HBD 1, PSA 68.12, QED 0.63
Compound (SMILES): CCN1c2ncc(CS(=O)(=O)c3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: JWDXFZMJSOKLBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 442.93, ALogP 3.85, HBA 6, HBD 0, PSA 83.47, QED 0.57
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1ccc2c(c1)OCO2
InChIKey: UKHOXDRZLIHDQY-KNTRCKAVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 359.38, ALogP 3.23, HBA 7, HBD 1, PSA 86.58, QED 0.66
Compound (SMILES): CC1C2Cc3ccccc3C1(C)CCN2Cc1ccccc1
InChIKey: QAAXWTHVNTVMCJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 291.44, ALogP 4.41, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(C)=CCN1CCC2(C)c3ccccc3CC1C2C
InChIKey: LVXVKULGFQUGIV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at Sigma receptor type 2 on rat liver membranes receptor by [3H]DTG displacement.
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 269.43, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): COC(=O)c1ccccc1-c1ccc2ccccc2c1
InChIKey: SKSUKRWKVAZHJI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane
Measurement: Ki = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 262.31, ALogP 4.29, HBA 2, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(\O)OCC)C1C
InChIKey: FPXKPEYPNBANNM-OBGWFSINSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 329.4, ALogP 3.88, HBA 5, HBD 1, PSA 68.12, QED 0.66
Compound (SMILES): CCCCC1=C(C(=O)OCC)C(C)/C(=C(/O)OCC)C(C)=N1
InChIKey: QIYOHPACDHFMOR-JQIJEIRASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 309.41, ALogP 3.91, HBA 5, HBD 1, PSA 68.12, QED 0.57
Compound (SMILES): Cc1ccc(CCN)cc1
InChIKey: VKJXAQYPOTYDLO-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 135.21, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): CCN1c2ncc(COc3cccc(C(=O)O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: LWTPUALMLDLRFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase K103N
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 438.87, ALogP 4.16, HBA 6, HBD 1, PSA 95.86, QED 0.6
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1ccc(O)c(OC)c1
InChIKey: VCEHMGKRQOWBCE-KNTRCKAVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 361.39, ALogP 3.21, HBA 7, HBD 2, PSA 97.58, QED 0.62
Compound (SMILES): COc1ccc(C2C=CNC=C2)cc1
InChIKey: PAFICVZRCHVRHO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 187.24, ALogP 2.41, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: LMBPTRXCFXWLRW-ZYIGOEBISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat brain farnesyltransferase in 5 mM potassium phosphate and 50 mM HEPES buffer
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 976.1, ALogP 4.45, HBA 10, HBD 8, PSA 260.75, QED 0.04
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCOCC5)cc4)ccc23)c(Cl)cc1Cl
InChIKey: QHESHAOBGKRAPW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of Dual specificity mitogen-activated protein kinase kinase, MEK
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 519.43, ALogP 6.66, HBA 6, HBD 1, PSA 70.41, QED 0.31
Compound (SMILES): CCN1c2ncc(C[S+]([O-])c3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: PJHNLYXCFFTMJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 426.93, ALogP 4.19, HBA 5, HBD 0, PSA 72.39, QED 0.46
Compound (SMILES): CCN1c2ncc(CSc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: TYPYIAOCHCKFIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.93, ALogP 5.17, HBA 5, HBD 0, PSA 49.33, QED 0.44
Compound (SMILES): CCN1c2ncc(COc3cc[n+]([O-])c(C)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: OHJHLJNZRORZMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 425.88, ALogP 3.4, HBA 6, HBD 0, PSA 85.5, QED 0.36
Compound (SMILES): O=C(NO)C(CCn1nnc2ccccc2c1=O)COCCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IFHBUYGFCSEHIF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 492.96, ALogP 3.88, HBA 7, HBD 2, PSA 106.34, QED 0.2
Compound (SMILES): N#Cc1ccc(-c2ccc(OCC(CCn3nnc4ccccc4c3=O)C(=O)NO)cc2)cc1
InChIKey: ITDDXQSXMTUIFM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 455.47, ALogP 2.92, HBA 8, HBD 2, PSA 130.13, QED 0.31
Compound (SMILES): O=C(NO)C(CCn1c(=O)[nH]c2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: XYVVUCAHUUIYFV-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 445.48, ALogP 2.95, HBA 6, HBD 3, PSA 113.42, QED 0.29
Compound (SMILES): O=C(NO)C(CCCN1C(=O)c2ccccc2C1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: QYMKPTMAFMKKTC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 444.49, ALogP 3.93, HBA 5, HBD 2, PSA 95.94, QED 0.3
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCP(=O)(O)CP(=O)(O)O
InChIKey: OPTQBHLRSXBIHD-JTCWOHKRSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthetase was determined in rat liver microsomes
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 378.39, ALogP 5.2, HBA 2, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCCC1C(C(=O)OCC)=C(C)N=C(C)/C1=C(\O)OC
InChIKey: FCFUFMMLEUYHMD-OWBHPGMISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 281.35, ALogP 3.13, HBA 5, HBD 1, PSA 68.12, QED 0.62
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(C)=C(C(=O)OCCSc2ccccc2)C1C
InChIKey: CUHAMGYOMBKPLA-HTXNQAPBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 375.49, ALogP 4.51, HBA 6, HBD 1, PSA 68.12, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cc4)ccc23)c(Cl)cc1Cl
InChIKey: CVDJCAGQJXAZJI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.48, ALogP 6.58, HBA 6, HBD 1, PSA 64.42, QED 0.3
Compound (SMILES): O=C(NO)C(CCn1nnc2ccccc2c1=O)COc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: VGAPHGIXAQRVAL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 464.91, ALogP 3.7, HBA 7, HBD 2, PSA 106.34, QED 0.3
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): O=C(NO)C(CCn1ncc2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: YMFBAKCSKQKFMX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 429.48, ALogP 3.65, HBA 6, HBD 2, PSA 93.45, QED 0.33
Compound (SMILES): O=C(NO)C(CCn1nnc2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: PRCRNUDMWULKSO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.46, ALogP 3.05, HBA 7, HBD 2, PSA 106.34, QED 0.33
Compound (SMILES): CCN1c2ncc(CNc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: FDYOAZVTGXEWGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase K103N
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 393.88, ALogP 4.49, HBA 5, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): CCN1c2ncc(COc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: LOWZYNIZJZKVGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 394.86, ALogP 4.46, HBA 5, HBD 0, PSA 58.56, QED 0.61
Compound (SMILES): COc1ccccc1CCN
InChIKey: WSWPCNMLEVZGSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 151.21, ALogP 1.2, HBA 2, HBD 1, PSA 35.25, QED 0.7
Compound (SMILES): CCN1c2ncc(CSc3[nH]cnc4ncnc3-4)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: KGODUAGFSYIJQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.93, ALogP 3.79, HBA 8, HBD 1, PSA 103.79, QED 0.28
Compound (SMILES): CCN1c2ncc(CSc3ccncc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: AHAQASQWEHMCHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against wild type reverse transcriptase (WT RT) of HIV-1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 411.92, ALogP 4.57, HBA 6, HBD 0, PSA 62.22, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OCCN3CCCCC3)cc2)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: KSLUOGMHCJCRLQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotease-13.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 632.58, ALogP 5.15, HBA 7, HBD 2, PSA 108.41, QED 0.22
Compound (SMILES): CN1C(=O)N(CCC(COc2ccc(-c3ccccc3)cc2)C(=O)NO)C(=O)C1(C)C
InChIKey: YUYXLIRWRFFNDS-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 425.49, ALogP 2.92, HBA 5, HBD 2, PSA 99.18, QED 0.38
Compound (SMILES): O=C(NO)C(CCN1C(=O)c2ccccc2S1(=O)=O)COc1ccc(-c2ccccc2)cc1
InChIKey: KFTWEWMQNRZZNL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 466.51, ALogP 3.09, HBA 6, HBD 2, PSA 113.01, QED 0.39
Compound (SMILES): CC(C)CC(NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NUEXSSWTCJYNJY-DKTYTTGXSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of Caspase-6
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 413.47, ALogP 1.53, HBA 6, HBD 4, PSA 116.76, QED 0.49
Compound (SMILES): CCN1c2ncc(CCc3ccc(C)cc3)cc2C(=O)N(C)c2cccnc21
InChIKey: BQBWWNAFFFKTGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.47, ALogP 4.32, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): CCN(CC)CC#CCN(c1c(C)cc(Br)cc1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: AWDZLFOJMUGNPS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotease-13.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 538.46, ALogP 3.43, HBA 6, HBD 2, PSA 99.18, QED 0.29
Compound (SMILES): CCN1c2ncc(CSc3[nH]cnc4nncc3-4)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: HHTVAFPSLHBBQG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 452.93, ALogP 3.79, HBA 8, HBD 1, PSA 103.79, QED 0.28
Compound (SMILES): O=C(NO)C(CCN1C(=O)c2ccccc2C1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: VVZTYGQJDUUATC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.46, ALogP 3.54, HBA 5, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): COCC[C@@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@H](N)CS
InChIKey: GKTZPBPAMFCBNI-ZWKOTPCHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of Ras processing
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.55, ALogP 2.26, HBA 5, HBD 2, PSA 58.8, QED 0.72
Compound (SMILES): CCN1c2ncc(CCc3nccs3)cc2C(=O)N(C)c2cccnc21
InChIKey: DFMUPSGOWRYRPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.46, ALogP 3.47, HBA 6, HBD 0, PSA 62.22, QED 0.71
Compound (SMILES): CCN1c2ncc(CCc3cncnc3)cc2C(=O)N(C)c2cccnc21
InChIKey: CCLSSWNMCMQYPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.42, ALogP 2.8, HBA 6, HBD 0, PSA 75.11, QED 0.71
Compound (SMILES): COc1ccc2sc3c(c2c1)NC[C@@H](C)NC3=O
InChIKey: QAQKNZRNOQBKRE-SSDOTTSWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 262.33, ALogP 2.45, HBA 4, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CCN1c2ncc(CCc3ccnc(C)c3)cc2C(=O)N(C)c2cccnc21
InChIKey: FLSSHCYZWNMCNZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.46, ALogP 3.71, HBA 5, HBD 0, PSA 62.22, QED 0.7
Compound (SMILES): CCN1c2ncc(CCc3cccc(C)c3)cc2C(=O)N(C)c2cccnc21
InChIKey: UJQMNATWMMSTAO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.47, ALogP 4.32, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)CCOc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: WIYBIQZLIVGWQF-JOHXPNBHSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 428.49, ALogP 1.89, HBA 6, HBD 3, PSA 113.96, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(=O)c1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: YWBHFKDQAJYPNQ-JOHXPNBHSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 426.47, ALogP 1.69, HBA 6, HBD 3, PSA 121.8, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: KGHGMUBHFANXGE-JOHXPNBHSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 426.47, ALogP 1.69, HBA 6, HBD 3, PSA 121.8, QED 0.34
Compound (SMILES): C=C1CN2C3CC[C@@H]2C[C@H](c2ccc(C)cc2)C13
InChIKey: BMNNHOAPHMYHIH-NUWOQIAWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: The compound was tested for inhibition of [3H]-5-hydroxy tryptamine uptake in HEK cells by expressing cDNA for human tryptamine transporter
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 239.36, ALogP 3.5, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): O=C1CN2C3CC[C@@H]2C[C@H](c2ccc(F)cc2)C13
InChIKey: QDDIKUPXWGQLSU-SIUPQYRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: The compound was tested for inhibition of [3H]-5-hydroxy tryptamine uptake in HEK cells by expressing cDNA for human tryptamine transporter
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 245.3, ALogP 2.34, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ZUTDXMWCWXDNNR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 607.78, ALogP 4.97, HBA 5, HBD 3, PSA 139.31, QED 0.22
Compound (SMILES): CC(C)CC(NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCCCN=C(N)N
InChIKey: IZMSONITVUCTGM-YOCHMOBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 701.96, ALogP 3.47, HBA 6, HBD 6, PSA 175.17, QED 0.08
Compound (SMILES): CC(C)CC(NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCCN=C(N)N
InChIKey: UTUKQPRASMNYAZ-VUCSIJDWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 687.93, ALogP 3.08, HBA 6, HBD 6, PSA 175.17, QED 0.09
Compound (SMILES): CC1C2Cc3ccc(F)cc3C1(C)CCN2Cc1ccccc1
InChIKey: GMSWWAYLXZJZCL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 3.81 nM (pChEMBL 8.420000076293945)
Descriptors: MW 309.43, ALogP 4.55, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1cccc(S(N)(=O)=O)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FIFVREOXYOMDRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 424.55, ALogP 3.05, HBA 3, HBD 2, PSA 93.14, QED 0.57
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CCC4C2[C@@](O)(c2ccc(Cl)cc2)CN43)cc1
InChIKey: JGWXNVMXDBFNMX-KRCSLNALSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: The compound was tested for inhibition of [3H]-5-hydroxy tryptamine uptake in HEK cells by expressing cDNA for human tryptamine transporter
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 353.89, ALogP 4.49, HBA 2, HBD 1, PSA 23.47, QED 0.86