lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1/N=C(/N)Nc1ccccc1/C=C/c1ccccc1
InChIKey: GDFHXFJBKUMHMG-FOCLMDBBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 327.43, ALogP 5.22, HBA 1, HBD 2, PSA 50.41, QED 0.39
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C(=O)O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C(=O)O)c2c1O
InChIKey: MMKNWBMJKJNGMO-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Compound was tested for binding activity to human serum albumin (HSA)
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 550.56, ALogP 6.15, HBA 8, HBD 8, PSA 195.98, QED 0.13
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: KHFZJPPLEJYSSI-UPQXWMOTSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.62, ALogP 5.15, HBA 3, HBD 2, PSA 83.47, QED 0.34
Compound (SMILES): CONC(=O)Cc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: JDTTUYIDOKHDHR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Concentration for 50% inhibition of A-23187-stimulated radiolabeled 5-HETE and TXB2 synthesis by PMN 5-lipoxygenase
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.36, ALogP 3.03, HBA 4, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3C(=O)CC4(CCCC4)CC3=O)co2)CC1
InChIKey: TXCOHHYQPMKABG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 480.61, ALogP 3.99, HBA 7, HBD 0, PSA 79.12, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3CCCCC3=O)cs2)CC1
InChIKey: HYROFOKEXWNSCZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 428.6, ALogP 3.77, HBA 6, HBD 0, PSA 48.91, QED 0.67
Compound (SMILES): CCOc1cc2c(cc1O)/C(=N/O)CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: XFKPSXUCNGWGQH-AAAXPSFCSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of polymerization of purified bovine tubulin
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 359.47, ALogP 4.03, HBA 5, HBD 3, PSA 82.28, QED 0.55
Compound (SMILES): N=C(NC1CCCCC1)NC1CCCCC1
InChIKey: MPUAUPQFSLHOHQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 223.36, ALogP 2.77, HBA 1, HBD 3, PSA 47.91, QED 0.5
Compound (SMILES): COc1cccc2c3c(ccc12)C1(CCO3)NC(=O)NC1=O
InChIKey: UUSHVFLXLPNAAP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 298.3, ALogP 1.67, HBA 4, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): O=C1NC(=O)C2(CCOc3c2ccc2ncccc32)N1
InChIKey: BNENFSYOXWSNOV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity towards partially purified calf lens aldose reductase; value ranges from 10E-6 - 10E-7
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 269.26, ALogP 1.05, HBA 4, HBD 2, PSA 80.32, QED 0.7
Compound (SMILES): N=C(Nc1ccccc1-c1ccccc1)Nc1ccccc1-c1ccccc1
InChIKey: JCHWQMYJHCKEHX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 8113 nM (pChEMBL 5.090000152587891)
Descriptors: MW 363.46, ALogP 6.48, HBA 1, HBD 3, PSA 47.91, QED 0.29
Compound (SMILES): COc1ccc(C(Nc2ccc(C)cc2Cl)C(=O)CCc2ccncc2)c(OC)c1
InChIKey: FZWDSWDHACUSLN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.93, ALogP 5.42, HBA 5, HBD 1, PSA 60.45, QED 0.5
Compound (SMILES): COc1ccccc1NC(=N)Nc1ccccc1OC
InChIKey: SUWFNJNGGZUBSG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 271.32, ALogP 3.16, HBA 3, HBD 3, PSA 66.37, QED 0.59
Compound (SMILES): CC(C)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: MSJPUSRCOPZRLL-HAVNOEEISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for 50% irreversible inhibition of HIV-1 protease; value ranges from 10-50
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 635.77, ALogP 3.48, HBA 6, HBD 4, PSA 155.81, QED 0.15
Compound (SMILES): CC(C)(CC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2oc3ccccc3c2c1)C(=O)O
InChIKey: XOHOVAVSSGRIQA-HZQWNKCZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 495.64, ALogP 6.12, HBA 4, HBD 2, PSA 96.61, QED 0.35
Compound (SMILES): O=C(NCCF)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: BNFNSTGIBNGTGC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 337.44, ALogP 2.71, HBA 3, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1cc2oc3ccccc3c2cc1O
InChIKey: YMDHGJBWPUGMTQ-VUPARXMVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 483.59, ALogP 5.19, HBA 5, HBD 3, PSA 116.84, QED 0.28
Compound (SMILES): O=C(Nc1ccc(/N=C(\S)Nc2ccc(O)c(O)c2)cc1)c1ccccc1O
InChIKey: SLZGGHLWUGQQKR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: In vitro inhibitory activity of compound on rabbit reticulocyte 15-lipoxygenase
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 395.44, ALogP 4.09, HBA 5, HBD 6, PSA 114.18, QED 0.13
Compound (SMILES): O=C(Nc1ccc(O)c(O)c1)c1ccc(NCc2ccccc2O)cc1
InChIKey: LPWGFLVNTXVCIB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: In vitro inhibitory activity of compound on rabbit reticulocyte 15-lipoxygenase
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 350.37, ALogP 3.67, HBA 5, HBD 5, PSA 101.82, QED 0.36
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)C(O)C2
InChIKey: PFTAWBLQPZVEMU-AWKYBWMHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of PKM2 (unknown origin)
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): OCc1cc(CN2CCN(c3ccccc3Oc3ccccc3)CC2)on1
InChIKey: NHBSUQDVNVOGGK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor
Measurement: Ki = 1502 nM (pChEMBL 5.820000171661377)
Descriptors: MW 365.43, ALogP 3.28, HBA 6, HBD 1, PSA 61.97, QED 0.72
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChIKey: PFTAWBLQPZVEMU-DZGCQCFKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): CC(C)(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)cn1
InChIKey: BUDOEDOHAZRHPB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity was determined against human Phosphodiesterase 4 isoform using a construct representing the common region of spliced variants expressed as a GST-fusion protein in Sf 9 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.52, ALogP 4.85, HBA 5, HBD 1, PSA 78.52, QED 0.36
Compound (SMILES): CC(C)(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CC3)c2)cn1
InChIKey: BVXOJUBMZXXUTK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity was determined against human Phosphodiesterase 4 isoform using a construct representing the common region of spliced variants expressed as a GST-fusion protein in Sf 9 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 456.49, ALogP 4.46, HBA 5, HBD 1, PSA 78.52, QED 0.38
Compound (SMILES): O=C1NC(=O)C2(CCOc3c2ccc2cccnc32)N1
InChIKey: JBISQTWZCFNFGY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 269.26, ALogP 1.05, HBA 4, HBD 2, PSA 80.32, QED 0.7
Compound (SMILES): Cc1ccccc1/N=C(\N)NC1CCCCC1
InChIKey: IPPGIHDJCAGMHJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 231.34, ALogP 2.86, HBA 1, HBD 2, PSA 50.41, QED 0.61
Compound (SMILES): CCOc1cc2c(cc1OC(C)=O)C(=O)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(C)=O
InChIKey: POGDKUSBXXONQZ-BKVMDGFCSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of polymerization of purified bovine tubulin
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 428.53, ALogP 4.83, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CCOc1cc2c(cc1O)CCCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: YKWFKECYXRUOES-IFWOZUGISA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of polymerization of purified bovine tubulin
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 330.47, ALogP 4.4, HBA 3, HBD 2, PSA 49.69, QED 0.84
Compound (SMILES): O=C1NC(=O)C2(CCCc3sccc32)N1
InChIKey: CWFRYKWJIHQOFY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 222.27, ALogP 1.12, HBA 3, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): O=C1NC(=O)C2(CCCc3occc32)N1
InChIKey: NEFFRURZAVLFQK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 206.2, ALogP 0.65, HBA 3, HBD 2, PSA 71.34, QED 0.61
Compound (SMILES): Cc1ccc2nc(-c3ccc(Br)cc3)cn2c1
InChIKey: OUTIKDPVXLJCLK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant against [125I]-7 (TZDM) binding to Amyloid beta 1-40 aggregates
Measurement: Ki = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 287.16, ALogP 4.07, HBA 2, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): Cc1ccc2nc(-c3ccc(N(C)C)cc3)cn2c1
InChIKey: IBKXGNZXXSHZQJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant against [125I]-7 (TZDM) binding to Amyloid beta 1-40 aggregates
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 251.33, ALogP 3.38, HBA 3, HBD 0, PSA 20.54, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NIOCOJFPGCXNKL-ZKZXETMPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2 beta-Secretase (BACE)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 893.01, ALogP -1.74, HBA 12, HBD 12, PSA 375.84, QED 0.04
Compound (SMILES): OC(c1ccccc1)C1(c2ccccc2)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C731
InChIKey: JEAJMENCPWVAGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV-1 Protease
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 916.91, ALogP 18.98, HBA 1, HBD 1, PSA 20.23, QED 0.18
Compound (SMILES): COc1ccc2c(c1)C1(CCC2)NC(=O)NC1=O
InChIKey: DEGIJEFNPMKGNM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 1.07, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): O=C1NC(=O)C2(CCCC2c2ccccc2)N1
InChIKey: DBNCOCOSCWVAGJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.27, ALogP 1.53, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc(C)c(NC(=O)C(Cc3ccc(CC(=O)O)cc3)NC(C)=O)c2=O)cc1
InChIKey: XBYUDNSCEDCXFW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity for p56lck SH2 domain site
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 491.54, ALogP 2.53, HBA 6, HBD 3, PSA 126.73, QED 0.4
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)no2)CC1
InChIKey: DXYQOKKQRDKQCQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 412.53, ALogP 3.3, HBA 6, HBD 0, PSA 62.05, QED 0.7
Compound (SMILES): O=C(Nc1ccc(O)c(O)c1)c1ccc(NC(=O)c2ccccc2O)cc1
InChIKey: BUOFYQFYWDIZNS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: In vitro inhibitory activity of compound on rabbit reticulocyte 15-lipoxygenase
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.36, ALogP 3.31, HBA 5, HBD 5, PSA 118.89, QED 0.36
Compound (SMILES): CC1=C(C)C(=O)C(Cc2cccnc2)=C(C)C1=O
InChIKey: IPGAFOVEIIWXFR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of horse thromboxane A2 synthase evaluated as molar concentration required to reduce thromboxane B2 formed after incubating PGH-2 with platelet microsomes.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 241.29, ALogP 2.43, HBA 3, HBD 0, PSA 47.03, QED 0.75
Compound (SMILES): CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NC2CC2)C1
InChIKey: YIWOEKZROGXYDW-FPOBZOMASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against wild-type HIV-1 protease
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 681.83, ALogP 3.55, HBA 9, HBD 4, PSA 140.4, QED 0.18
Compound (SMILES): CCNC(=O)[C@@H]1CN(C(C)(C)c2cc3cnccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O
InChIKey: JZXMAVVBPXQVSM-ISNJGAFBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against wild-type HIV-1 protease
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 669.82, ALogP 3.41, HBA 9, HBD 4, PSA 140.4, QED 0.18
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@](N)(Cc3ccccc3)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: YUILXENPZRRLIE-NQGUIJHUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was tested in vitro for inhibitory activity against Coagulation factor II
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 416.53, ALogP -0.27, HBA 5, HBD 5, PSA 148.77, QED 0.33
Compound (SMILES): O=C1NC(=O)C2(CCS(=O)(=O)c3ccccc32)N1
InChIKey: CCDCYDBOZSVRQI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase; value ranges from 10E-5 to 10E-6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.28, ALogP -0.1, HBA 4, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): O=C1NC(=O)C2(CCCc3ncccc32)N1
InChIKey: LBBRBLXGNFBEPE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 217.23, ALogP 0.45, HBA 3, HBD 2, PSA 71.09, QED 0.62
Compound (SMILES): CCC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccc(C(=O)O)cc1)C(C)C
InChIKey: RGDFSZUFTCYIHO-IQGROLDRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human Beta-secretase 1
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 767.97, ALogP 2.84, HBA 8, HBD 8, PSA 223.26, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCC(F)(F)F)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1
InChIKey: CAQLXINYFRLRAG-CUTTXCQYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 764.89, ALogP 4.08, HBA 8, HBD 6, PSA 187.85, QED 0.12
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(Br)ccc3n2)cc1
InChIKey: VAHGJFIWCIDKJM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant against [125I]-7 (TZDM) binding to Amyloid beta 1-40 aggregates
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 316.2, ALogP 3.83, HBA 3, HBD 0, PSA 20.54, QED 0.72
Compound (SMILES): NC1=Nc2cccc3cccc(c23)N1
InChIKey: UNDUSVBXIVZGOQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]-DTG in guinea pig brain membrane homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 183.21, ALogP 2.21, HBA 3, HBD 2, PSA 50.41, QED 0.66
Compound (SMILES): COc1ccc(F)c2c1CCCC21NC(=O)NC1=O
InChIKey: DKSQGGCIHOFSQH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.26, ALogP 1.21, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)C1(CCO2)NC(=O)NC1=O
InChIKey: DBZSZRBEDIQUCJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of partially purified calf lens aldose reductase; value ranges from 10E-4 to 10e-5 M
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 296.3, ALogP -0.09, HBA 5, HBD 2, PSA 101.57, QED 0.71
Compound (SMILES): O=C1NC(=O)[C@]2(CCSc3ccc(F)cc32)N1
InChIKey: VIZLNCBMYFWSNW-LLVKDONJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase; value ranges from 10E-5 to 10E-6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 1.36, HBA 3, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): O=C1NC(=O)C2(Cc3ccccc3C2)N1
InChIKey: AKYSWRIZYDOSDE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.21, ALogP 0.36, HBA 2, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): O=C1NC(=O)C2(CCCCC2)N1
InChIKey: NERNEXMEYQFFHU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 168.2, ALogP 0.53, HBA 2, HBD 2, PSA 58.2, QED 0.52
Compound (SMILES): CN1CCC2(NC(=O)NC2=O)c2ccccc21
InChIKey: UTZSUGAXSPSXPA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of partially purified calf lens aldose reductase; value ranges from 10E-4 to 10e-5 M
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 231.25, ALogP 0.56, HBA 3, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): O=C(O)C1CCCc2ccccc21
InChIKey: VDLWTJCSPSUGOA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 176.21, ALogP 2.19, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): O=C1NC(=O)C2(CCSc3ccccc32)N1
InChIKey: GPXJCNBTUQIPOM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 234.28, ALogP 1.22, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: WWRRFQHCNOJJJP-CUTTXCQYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 696.89, ALogP 3.01, HBA 8, HBD 6, PSA 187.85, QED 0.15
Compound (SMILES): COCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: CVHDRPLAZDJINN-CUTTXCQYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 712.89, ALogP 2.39, HBA 9, HBD 6, PSA 197.08, QED 0.13
Compound (SMILES): COC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: GFENKSABMAOJTA-JAYDILGYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 698.86, ALogP 2, HBA 9, HBD 6, PSA 197.08, QED 0.13
Compound (SMILES): COc1cc2c(cc1S(=O)(=O)N[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]1C/C=C\CCC(C)(C)C(=O)O)oc1ccccc12
InChIKey: BRDIMTQGTOLKQZ-OWSPQCILSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 525.67, ALogP 6.12, HBA 5, HBD 2, PSA 105.84, QED 0.31
Compound (SMILES): O=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1cccc(Cl)c1
InChIKey: UTIMORNHEWNENA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 401.94, ALogP 4.92, HBA 3, HBD 2, PSA 53.6, QED 0.62
Compound (SMILES): N#CC(Cc1ccc(O)c(O)c1)C(=N)S
InChIKey: LSTFVBJCPOREHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of the Epidermal growth factor receptor activity in A431 membranes
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 222.27, ALogP 1.69, HBA 4, HBD 4, PSA 88.1, QED 0.27
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2oc3cc([N+](=O)[O-])ccc3c2c1
InChIKey: ZMBBKVGMOIMAPX-ODJFZNCDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 512.58, ALogP 5.39, HBA 6, HBD 2, PSA 139.75, QED 0.16
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C/C=C\CCCC(=O)O)c(C)c1
InChIKey: BNOARKHAHGSVLH-RUJXCBFBSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 419.59, ALogP 4.51, HBA 3, HBD 2, PSA 83.47, QED 0.46
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O
InChIKey: YZYVIMIKWFNJRA-IIZANFQQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Effective dose was measured on NK1 receptors of guinea pig ileum for maximal contraction in the presence of 3*10e-7 M atropine
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 737.92, ALogP 0.43, HBA 8, HBD 6, PSA 208.9, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)COC[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: WXVMXEUPLSLIAE-XWGVYQGASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to opioid receptor mu was determined in rat brain using [3H]DAGO as radioligand
Measurement: Ki = 3.69 nM (pChEMBL 8.430000305175781)
Descriptors: MW 541.65, ALogP 0.14, HBA 7, HBD 6, PSA 185.87, QED 0.17
Compound (SMILES): O=c1[nH]c2c(O)ccc(CCNCCS(=O)(=O)CCCOCCc3ccccc3)c2s1
InChIKey: DBCKRBGYGMVSTI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2S receptor expressed in HEK cells by GTPgammaS binding assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.61, ALogP 2.49, HBA 7, HBD 3, PSA 108.49, QED 0.34
Compound (SMILES): COC(=O)NC1(Cc2ccccc2)CCCCN(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1=O.O=C(O)C(F)(F)F
InChIKey: CDEOBPMIUCBUHA-RRRZSMBUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was tested in vitro for inhibitory activity against Coagulation factor II
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 474.56, ALogP 0.13, HBA 6, HBD 5, PSA 161.08, QED 0.29
Compound (SMILES): CN(C)c1ccc2nc(-c3ccc(Br)cc3)cn2c1
InChIKey: CFESYMVABREJCP-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant against [125I]-7 (TZDM) binding to Amyloid beta 1-40 aggregates
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 316.2, ALogP 3.83, HBA 3, HBD 0, PSA 20.54, QED 0.72
Compound (SMILES): Cc1ccc(NC(C(=O)CCc2ccncc2)c2ccccc2F)c(Cl)c1
InChIKey: OQORLXJGOFEXAJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity of compound towards human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.87, ALogP 5.54, HBA 3, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): Cc1ccc(NC(C(=O)CCc2ccncc2)c2ccccc2Cl)c(Cl)c1
InChIKey: XCTIXFVBSMCWJG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity of compound towards human Corticotropin releasing factor receptor 1
Measurement: Ki = 3346 nM (pChEMBL 5.46999979019165)
Descriptors: MW 399.32, ALogP 6.05, HBA 3, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): ON=C(NC1CCCCC1)NC1CCCCC1
InChIKey: JVYVFTIZPYYVRS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 239.36, ALogP 2.58, HBA 2, HBD 3, PSA 56.65, QED 0.3
Compound (SMILES): N=C(Nc1ccccc1C(F)(F)F)Nc1ccccc1C(F)(F)F
InChIKey: GCDIAKOXXFRRPE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 347.26, ALogP 5.18, HBA 1, HBD 3, PSA 47.91, QED 0.4
Compound (SMILES): O=C(O)C1CCOc2c1cc(Cl)c1ccccc21
InChIKey: QRWJRWJPCOESHY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 262.69, ALogP 3.44, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(O)C1CCOc2ccccc21
InChIKey: RGWHTTALQBHDGZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 178.19, ALogP 1.64, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): O=C(O)C1CCc2ccccc21
InChIKey: JBQMFBWTKWOSQX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 162.19, ALogP 1.8, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): O=C1NC(=O)C2(CCOc3ccccc32)N1
InChIKey: YEGZRRJAGUJLDV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 218.21, ALogP 0.5, HBA 3, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): O=c1cnn(Cc2ccccc2)c(=O)[nH]1
InChIKey: ODZYNEQCDJBCAX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 203.2, ALogP -0.02, HBA 4, HBD 1, PSA 67.75, QED 0.75
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCN(C)C)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1
InChIKey: GBELIZVMQOJBSQ-AURPNGQFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 725.93, ALogP 2.3, HBA 9, HBD 6, PSA 191.09, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CN(C)C)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1
InChIKey: WGIBXNUEMOBZSJ-CUTTXCQYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 711.91, ALogP 1.91, HBA 9, HBD 6, PSA 191.09, QED 0.13
Compound (SMILES): O=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1ccc2c(c1)OCO2
InChIKey: PLYSIHPGRWFJKJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 411.5, ALogP 3.99, HBA 5, HBD 2, PSA 72.06, QED 0.64
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3CCCCC3=O)co2)CC1
InChIKey: XPNNGWDHSSEEOO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor
Measurement: Ki = 2321 nM (pChEMBL 5.630000114440918)
Descriptors: MW 412.53, ALogP 3.3, HBA 6, HBD 0, PSA 62.05, QED 0.7
Compound (SMILES): CC(C)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)n1
InChIKey: ZYHQCENPVBLQDA-QMGVEFKFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 576.78, ALogP 5.89, HBA 5, HBD 4, PSA 116.34, QED 0.2
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(C#Cc2cnccn2)(C2CC2)N1
InChIKey: PIAOOIFLDFDVCR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 Reverse Transcriptase (RT) using an rC-dG template/primer
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 324.77, ALogP 2.92, HBA 3, HBD 2, PSA 66.91, QED 0.79
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(C#Cc2cncnc2)(C2CC2)N1
InChIKey: HVBIKFMINXGRGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 Reverse Transcriptase (RT) using an rC-dG template/primer
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 324.77, ALogP 2.92, HBA 3, HBD 2, PSA 66.91, QED 0.79
Compound (SMILES): COc1cc(C(=O)N2Cc3cccn3Cc3ccccc32)ccc1NC(=O)c1ccc(Cl)cc1Cl
InChIKey: JYFKCAWQGRAERG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from vasopressin receptor (V1a) from human platelet membranes.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 506.39, ALogP 6.26, HBA 4, HBD 1, PSA 63.57, QED 0.36
Compound (SMILES): CN(C)c1ccc2c(c1)oc1ccc(S(=O)(=O)N[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]3C/C=C\CCCC(=O)O)cc12
InChIKey: PYDXZGGEERSEEQ-LUWNPAHKSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 510.66, ALogP 5.55, HBA 5, HBD 2, PSA 99.85, QED 0.27
Compound (SMILES): O=C(NCCCOc1cccc(CN2CCCCC2)c1)NC1CCCCC1
InChIKey: RJDVDVICWURDHU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 373.54, ALogP 4.07, HBA 3, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: LEJZAEYQPAMOEC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 347.5, ALogP 3.54, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): S=C1NC(=S)C2(CCCc3ccccc32)N1
InChIKey: YPRRUJLNQCXKKR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.38, ALogP 2.02, HBA 2, HBD 2, PSA 24.06, QED 0.69
Compound (SMILES): CN1C(=O)N(C)C2(CCCc3ccccc32)C1=O
InChIKey: RFLFZQCTWFZBCG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.29, ALogP 1.74, HBA 2, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): O=CNC(=O)NC1CCc2ccccc21
InChIKey: ZRGNATAIQPJMDE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.23, ALogP 1.13, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CN(C)c1ccc(-c2nc3ccc(I)cn3c2I)cc1
InChIKey: PHBQCNJWYNJPAQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant against [125I]-7 (TZDM) binding to Amyloid beta 1-40 aggregates
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 489.1, ALogP 4.28, HBA 3, HBD 0, PSA 20.54, QED 0.5
Compound (SMILES): Cc1ccc(NC(C(=O)CCc2ccncc2)c2cccc(Cl)c2)c(Cl)c1
InChIKey: KPKKZKQGVFPHIP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.32, ALogP 6.05, HBA 3, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): Cc1ccccc1/N=C(\N)NC1C2CC3CC(C2)CC1C3
InChIKey: WKTVGDLWNRLLKO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 283.42, ALogP 3.36, HBA 1, HBD 2, PSA 50.41, QED 0.65
Compound (SMILES): N=C(Nc1cccc(I)c1)Nc1cccc(I)c1
InChIKey: GWSPHFNZKHLAFX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 463.06, ALogP 4.35, HBA 1, HBD 3, PSA 47.91, QED 0.35
Compound (SMILES): N=C(N)N(c1ccccc1)c1ccccc1
InChIKey: MFHNAXHSHOCFEC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]-DTG in guinea pig brain membrane homogenates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 211.27, ALogP 2.72, HBA 1, HBD 2, PSA 53.11, QED 0.59
Compound (SMILES): C1CCC(NC(=NC2CC2)NC2CCCCC2)CC1
InChIKey: KUWREVCTKZZHED-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]-DTG in guinea pig brain membrane homogenates
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 263.43, ALogP 3.35, HBA 1, HBD 2, PSA 36.42, QED 0.6
Compound (SMILES): N=C(Nc1cccc2ccccc12)Nc1cccc2ccccc12
InChIKey: ZRFIENOINCBMSZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 311.39, ALogP 5.45, HBA 1, HBD 3, PSA 47.91, QED 0.34
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1/N=C(/N)Nc1cccc(O)c1
InChIKey: QYEYTDXVFLAODC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 286.29, ALogP 2.67, HBA 4, HBD 3, PSA 113.78, QED 0.35
Compound (SMILES): CC(C)C1CC(O)C(C(C)C)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C713
InChIKey: CSAXWNVQLFZOIN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV-1 Protease
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 876.93, ALogP 18.6, HBA 1, HBD 1, PSA 20.23, QED 0.17
Compound (SMILES): O=C1CCCCCN1Cc1cc(CN2CCN(c3ccccc3Oc3ccccc3)CC2)on1
InChIKey: ZJEHREFWDSGYHV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 460.58, ALogP 4.69, HBA 6, HBD 0, PSA 62.05, QED 0.51
Compound (SMILES): C=C1CC(Cn2cc(Br)c(=O)[nH]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O
InChIKey: PIBKIDIBQULXPL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.29, ALogP 3.36, HBA 5, HBD 1, PSA 81.16, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: DPJXIUXSMVOLCY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from vasopressin receptor (V1a) from human platelet membranes.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 510.81, ALogP 6.91, HBA 3, HBD 1, PSA 54.34, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)NCCCOc2cccc(CN3CCCCC3)c2)cc1
InChIKey: BPVQCNKNVGULBA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 381.52, ALogP 4.57, HBA 3, HBD 2, PSA 53.6, QED 0.66
Compound (SMILES): N#CCC(c1cccnc1)c1cnc2c(O)[nH]cnc1-2
InChIKey: ORFCKJCYAYXDRM-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 265.28, ALogP 2.06, HBA 5, HBD 2, PSA 98.48, QED 0.75
Compound (SMILES): Nc1nc2c(Cc3ccccn3)c[nH]c2c(=O)[nH]1
InChIKey: MQHSZSQKICPGTQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 241.25, ALogP 0.82, HBA 4, HBD 3, PSA 100.45, QED 0.62
Compound (SMILES): Cc1cc(Br)ccc1NC(=N)Nc1ccc(Br)cc1C
InChIKey: YSFOTGFAHZYTEJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 397.11, ALogP 5.29, HBA 1, HBD 3, PSA 47.91, QED 0.48
Compound (SMILES): CCCc1cccc(NC(=N)Nc2cccc(CCC)c2)c1
InChIKey: KTLUTBQGBABJDU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 295.43, ALogP 5.05, HBA 1, HBD 3, PSA 47.91, QED 0.52
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccn3c2I)cc1
InChIKey: QCGDTNOMOZCRNR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant against [125I]-7 (TZDM) binding to Amyloid beta 1-40 aggregates
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 363.2, ALogP 3.67, HBA 3, HBD 0, PSA 20.54, QED 0.65
Compound (SMILES): CC(C)c1ccc(NC(=N)Nc2ccc(C(C)C)cc2)cc1
InChIKey: WIULPOAMZNPPJM-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Sodium channel block, determined by % block of [14C]guanidinium flux in CHO line expressing rat type IIA sodium channels derived from rat brain
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 295.43, ALogP 5.39, HBA 1, HBD 3, PSA 47.91, QED 0.52
Compound (SMILES): COc1ccccc1C(Nc1ccc(C)cc1Cl)C(=O)CCc1ccncc1
InChIKey: XASDTOBTVUUFIJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.9, ALogP 5.41, HBA 4, HBD 1, PSA 51.22, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(F)(F)C(F)F)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1
InChIKey: PGQTTYTZUPDIHQ-KIFMHGOHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 768.85, ALogP 3.64, HBA 8, HBD 6, PSA 187.85, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(F)F)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1
InChIKey: CLLUELOOOLMHGM-ZXSVIEFPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 718.84, ALogP 3.01, HBA 8, HBD 6, PSA 187.85, QED 0.14
Compound (SMILES): O=C(CNc1ccc2ccccc2c1)N/N=C/c1ccncc1
InChIKey: PGNZFOIJGHQVEU-CIAFOILYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 304.35, ALogP 2.8, HBA 4, HBD 2, PSA 66.38, QED 0.56
Compound (SMILES): CN1CCN(Cc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)CC1
InChIKey: FIYMDYYTMPMPSL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1)
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 349.44, ALogP 2.08, HBA 4, HBD 2, PSA 78.25, QED 0.76