lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc2c(O)nc3cc(C(F)(F)F)c([N+](=O)[O-])cc3c12
InChIKey: RTDQMBGKQKSUII-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 322.24, ALogP 4.33, HBA 4, HBD 1, PSA 76.26, QED 0.41
Compound (SMILES): O=C1C[C@H](O)CC(CCc2c(Cl)cc(Cl)cc2OCc2ccccc2F)O1
InChIKey: KBXLOWLAFZODNL-GICMACPYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 413.27, ALogP 4.71, HBA 4, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): COC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIKey: RTYHOZSKZMLUKB-IBJXHFRJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against protein phosphatase 1 was determined
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 200.19, ALogP 0.04, HBA 4, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CCC(CC)NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12
InChIKey: PLCGOOJEDMEMOS-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 458.65, ALogP 5.35, HBA 4, HBD 1, PSA 48.47, QED 0.49
Compound (SMILES): CC(C)C(C)NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12
InChIKey: LQFYHISCELYWDN-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 458.65, ALogP 5.2, HBA 4, HBD 1, PSA 48.47, QED 0.53
Compound (SMILES): O=C(O)/C(=C/c1sc2cc(OCc3ccc(-c4ccccc4)cc3)c(OCc3ccc(-c4ccccc4)cc3)cc2c1Oc1ccc(Cl)nc1)c1ccncc1
InChIKey: DPQQXVIIONQTJW-JBFMKSPFSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 773.31, ALogP 12.25, HBA 7, HBD 1, PSA 90.77, QED 0.09
Compound (SMILES): CCCC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCC(O)C(=O)O)C(=O)O
InChIKey: MKBUPSIAEKNMBU-JAZPPYFYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 441.52, ALogP 3.36, HBA 4, HBD 4, PSA 123.93, QED 0.38
Compound (SMILES): CCCC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O)C(=O)O
InChIKey: BLXORZIAQIOBPU-FGZHOGPDSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 425.53, ALogP 4.38, HBA 3, HBD 3, PSA 103.7, QED 0.44
Compound (SMILES): O=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1cc(Cl)ccc1O
InChIKey: QKOWACXSXTXRKA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.71, ALogP 3.93, HBA 5, HBD 1, PSA 68.26, QED 0.76
Compound (SMILES): O=C(O)c1cccc2c(O)nc3ccccc3c12
InChIKey: MGVLGZUCBGQQKX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 239.23, ALogP 2.79, HBA 3, HBD 2, PSA 70.42, QED 0.64
Compound (SMILES): Cc1cccc2c(O)nc3cc(F)ccc3c12
InChIKey: WEHLYQNQYDVLRY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 227.24, ALogP 3.54, HBA 2, HBD 1, PSA 33.12, QED 0.6
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2OCCO)OCO3)c1Cl
InChIKey: XLWUWLXWMRPIPP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 501.93, ALogP 2.85, HBA 10, HBD 3, PSA 149.22, QED 0.42
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2CCCO)OCO3)c1Cl
InChIKey: MMTIZYVOCQLCBI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 499.95, ALogP 3.4, HBA 9, HBD 3, PSA 139.99, QED 0.43
Compound (SMILES): CCOC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIKey: LVRCGKQYGUKJKS-JAFIHTMFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against protein phosphatase 1 was determined
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 214.22, ALogP 0.43, HBA 4, HBD 1, PSA 72.83, QED 0.69
Compound (SMILES): CC(C)c1ccc2c(CCCCS(=O)(=O)Nc3ccccc3)cc(S(=O)(=O)[O-])c-2cc1.[Na+]
InChIKey: WSNXTAYAGQHTLT-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 461.61, ALogP 4.93, HBA 4, HBD 2, PSA 100.54, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)C[C@@H](Cc1ccc(O)cc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: OZGPXSDVWSRZFO-GCOSQNATSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro enzyme inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 576.69, ALogP 3.92, HBA 7, HBD 6, PSA 148.35, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: LRRAWJHFJBTJSY-SGIUYIQBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro enzyme inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 650.82, ALogP 6.09, HBA 6, HBD 4, PSA 117.12, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: XCAIGOGENFFHKM-DNFVHXMSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro enzyme inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 560.69, ALogP 4.21, HBA 6, HBD 5, PSA 128.12, QED 0.25
Compound (SMILES): c1ccc(COc2ccc(CCNc3ccncc3)cc2)cc1
InChIKey: WPBRSJXCRWSAHJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against human thrombin
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.39, ALogP 4.32, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): Cc1ncc2cccc(CCCCCC(=O)O)n12
InChIKey: DBEWVBGJOIZFEP-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane A2 synthetase from human platelets.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.31, ALogP 2.83, HBA 3, HBD 1, PSA 54.6, QED 0.8
Compound (SMILES): O=C(O)CCCCCc1cccc2cncn12
InChIKey: LIFOFTJHFFTNRV-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 232.28, ALogP 2.52, HBA 3, HBD 1, PSA 54.6, QED 0.78
Compound (SMILES): O=C(O)/C=C/C=C/c1cccc2cncn12
InChIKey: GHENEUQHDIPOPT-BQJQTIKASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane A2 synthetase from human platelets.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 214.22, ALogP 1.99, HBA 3, HBD 1, PSA 54.6, QED 0.63
Compound (SMILES): CN1CCCC12C1CC3CC(C1)CC2C3
InChIKey: NEVKUUKTVIGMHH-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Binding affinity to Influenza A Weybridge(H7N7) virus Matrix protein 2 by spectrophotometry
Measurement: Kd = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 205.34, ALogP 2.91, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): COc1cc2c(cc1-c1ccc(F)cc1)C[C@@H](C(=O)O)N(C(=O)C(N)Cc1c(C)cc(O)cc1C)C2
InChIKey: ORDGQWQMSKILHR-BBMPLOMVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacing 125 I-deltorphin II
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 492.55, ALogP 3.73, HBA 5, HBD 3, PSA 113.09, QED 0.48
Compound (SMILES): O=C(O)CCNC(=O)C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)O
InChIKey: JUUGRNXBMBREMY-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Tested for inhibitory potency against neutral endopeptidase (NEP)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 383.44, ALogP 2.77, HBA 3, HBD 3, PSA 103.7, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2c(C)nsc2C#N)cc1OC1CCCC1
InChIKey: YYGIANNEIXMOQM-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.44, ALogP 3.91, HBA 6, HBD 1, PSA 84.24, QED 0.88
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2
InChIKey: MPMFCABZENCRHV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-MLA from alpha7 nicotine acetylcholine receptor in rat brain minus cerebellum after 60 mins by scintillation counting analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 410.56, ALogP 4.34, HBA 5, HBD 0, PSA 42.01, QED 0.44
Compound (SMILES): COc1ccc(N2C[C@H](CN3CC=C(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1
InChIKey: UVRWEANDSOJSMD-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 408.45, ALogP 3.54, HBA 6, HBD 0, PSA 60.47, QED 0.75
Compound (SMILES): COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc(C)cc4)CC3)OC2=O)cc1
InChIKey: ZXYPLEFCKYWPPE-NRFANRHFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 396.49, ALogP 3.31, HBA 5, HBD 1, PSA 62.24, QED 0.84
Compound (SMILES): COc1ccc(N2C[C@H](CN3CCC(O)(c4ccsc4)CC3)OC2=O)cc1
InChIKey: HKVZHPSRFDVDKW-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor of guinea pig brain by using [3H]SKF-10047 radioligand
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 388.49, ALogP 3.07, HBA 6, HBD 1, PSA 62.24, QED 0.85
Compound (SMILES): CC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC)P(=O)(O)O
InChIKey: UTCZEIUWFUVIQV-ULQDDVLXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 413.46, ALogP 1.38, HBA 4, HBD 5, PSA 127.76, QED 0.35
Compound (SMILES): COCCN(CCOC)CCOc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)NC2c3ccccc3C[C@H]2O)cc1
InChIKey: OFDNMZCEWPWCDP-ZNBDUSBXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro enzyme inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 719.92, ALogP 4.48, HBA 9, HBD 4, PSA 138.82, QED 0.13
Compound (SMILES): COc1ccc(C(=O)Nc2c(F)cccc2F)cc1OC
InChIKey: RSEFPSRFIGCKQH-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 293.27, ALogP 3.23, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: RALCJFCSXLZMAF-BJVWNITCSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of plasma fibrin clot formation by thrombin in vitro.
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 1319.39
Compound (SMILES): COc1ccc(C(=O)Nc2c(F)cccc2Cl)cc1OC1CCCC1
InChIKey: DOLGQELLEXSAGJ-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 363.82, ALogP 5.06, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CC1CCC2(N1)C1CC3CC(C1)CC2C3
InChIKey: ORTXKEKOYJFAGF-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Binding affinity to Influenza A Weybridge(H7N7) virus Matrix protein 2 by spectrophotometry
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 205.34, ALogP 2.95, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): CCCCc1nc2ccc([C@@]3(CC)C[C@H]4CCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZPDBFUZSANKQIG-OOXUFLSTSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 575.72, ALogP 6.04, HBA 8, HBD 1, PSA 101.82, QED 0.23
Compound (SMILES): C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O)C(=O)O
InChIKey: WNXCXPRMZCGVNM-BEFAXECRSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 383.44, ALogP 3.21, HBA 3, HBD 3, PSA 103.7, QED 0.58
Compound (SMILES): O=C(O)CCNC(=O)[C@@H](CCC(=O)O)Cc1ccc(-c2ccccc2)cc1
InChIKey: ARICPHPZNTVQNB-SFHVURJKSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: The compound was tested for inhibition of Neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 369.42, ALogP 2.97, HBA 3, HBD 3, PSA 103.7, QED 0.6
Compound (SMILES): CCC[C@H]1CCCC[C@@H]1NC1=NCCO1
InChIKey: WDSZUSABLKNHCZ-QWRGUYRKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory constant against human Alpha-2A adrenergic receptor expressed in LM(tk-) cells using [3H]rauwolscine
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 210.32, ALogP 2.32, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): CCCCCCC(=O)N1CSC[C@H]1C(=O)N1CCCC1
InChIKey: CMKADOZKOSWKOK-ZDUSSCGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity against rat brain Prolyl endopeptidase (PEP)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 298.45, ALogP 2.48, HBA 3, HBD 0, PSA 40.62, QED 0.71
Compound (SMILES): CCCCC(=O)N1CSC[C@H]1C(=O)N1CCCC1
InChIKey: SYBYNPXRAMCIEP-NSHDSACASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity against rat brain Prolyl endopeptidase (PEP)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 270.4, ALogP 1.7, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): C[C@H](C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O
InChIKey: DOBNVUFHFMVMDB-DNVCBOLYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 383.44, ALogP 3.36, HBA 3, HBD 3, PSA 103.7, QED 0.58
Compound (SMILES): CCC(NC(CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[PH](=O)O
InChIKey: PVTPKXMAKXRUSO-ADKAHSJRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.48, ALogP 1.68, HBA 5, HBD 4, PSA 116.76, QED 0.38
Compound (SMILES): CCCCc1nc2ccc(C3CC(C(=O)OCC)=NO3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NWZKTKOLUPTTPG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 577.65, ALogP 5.02, HBA 10, HBD 1, PSA 137.24, QED 0.23
Compound (SMILES): CCCCc1nc2ccc(C3(C)CC(C(=O)OCC)=NO3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LOVJMLDFUPAOHC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 591.67, ALogP 5.19, HBA 10, HBD 1, PSA 137.24, QED 0.22
Compound (SMILES): CCCCc1nc2ccc([C@@H]3C[C@H]4CCC(C)(C)N4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NNHGYVXNLBIDPA-RNAHPLFWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 575.72, ALogP 6.25, HBA 8, HBD 1, PSA 101.82, QED 0.23
Compound (SMILES): O=C(O)/C(=C/c1sc2cc(OCc3ccc(-c4ccccc4)cc3)c(OCc3ccc(-c4ccccc4)cc3)cc2c1Oc1ccc(F)c(F)c1)c1ccncc1
InChIKey: QOONAMFSJFYYLA-XOKHWMEBSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 773.86, ALogP 12.48, HBA 6, HBD 1, PSA 77.88, QED 0.12
Compound (SMILES): CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1nc2ccccc2[nH]1)C(=O)NC)P(=O)(O)O
InChIKey: CNLOSJCTZRXSIW-XYJFISCASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 453.48, ALogP 1.25, HBA 5, HBD 6, PSA 156.44, QED 0.28
Compound (SMILES): CC[C@@H](N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC)P(=O)(O)O
InChIKey: UTCZEIUWFUVIQV-IKGGRYGDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.46, ALogP 1.38, HBA 4, HBD 5, PSA 127.76, QED 0.35
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2F)cc1OC1CCCC1
InChIKey: MFKSFFAEMNOLIL-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 329.37, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C)cc1OC1CCCC1
InChIKey: NDEONNJWYBPSBP-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 325.41, ALogP 4.58, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](C)Cc1ccccc1
InChIKey: ZZDTZHVJFDDTQZ-NBMJBFSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Binding affinity towards human renin was determined
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 334.5, ALogP 2.89, HBA 3, HBD 3, PSA 75.35, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2O)cc1OC1CCCC1
InChIKey: IQXZZMQVZYPBLT-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 327.38, ALogP 3.97, HBA 4, HBD 2, PSA 67.79, QED 0.82
Compound (SMILES): C1CNC2(C1)C1CC3CC(C1)CC2C3
InChIKey: BCUHESAGKKNPKY-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Binding affinity to Influenza A Weybridge(H7N7) virus Matrix protein 2 by spectrophotometry
Measurement: Kd = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 191.32, ALogP 2.56, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): CCCCc1nc2ccc([C@]3(CC)C[C@H]4CCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZPDBFUZSANKQIG-SFRLIIPVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 575.72, ALogP 6.04, HBA 8, HBD 1, PSA 101.82, QED 0.23
Compound (SMILES): CCCCc1nc2ccc([C@@]3(C)C[C@H]4CCCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NGHUUCYVFJXEDU-OOXUFLSTSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 575.72, ALogP 6.04, HBA 8, HBD 1, PSA 101.82, QED 0.24
Compound (SMILES): Cc1cc(Oc2c(/C=C(/C(=O)O)c3ccncc3)sc3cc(OCc4ccc(-c5ccccc5)cc4)c(OCc4ccc(-c5ccccc5)cc4)cc23)ccc1Cl
InChIKey: SJPGUIOCIRIKPR-SISPBFPDSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 786.35, ALogP 13.17, HBA 6, HBD 1, PSA 77.88, QED 0.12
Compound (SMILES): O=C(O)/C(=C/c1sc2cc(OCc3ccc(-c4ccccc4)cc3)c(OCc3ccc(-c4ccccc4)cc3)cc2c1Oc1ccc(Cl)c(F)c1)c1ccncc1
InChIKey: CPGUVJYKAUPJJJ-XOKHWMEBSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 790.31, ALogP 13, HBA 6, HBD 1, PSA 77.88, QED 0.12
Compound (SMILES): O=C(O)/C(=C/c1sc2cc(OCc3ccc(-c4ccccc4)cc3)c(OCc3ccc(-c4ccccc4)cc3)cc2c1Oc1ccccc1)c1ccncc1
InChIKey: ODZJLQRENDHYMD-MLYMZAKTSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 737.88, ALogP 12.21, HBA 6, HBD 1, PSA 77.88, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: WVGOIUMQMGQGRZ-DNNCLPCDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 643.83, ALogP 4.34, HBA 7, HBD 4, PSA 120.36, QED 0.23
Compound (SMILES): CN(C)Cc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: JCWRLVADYJYYNM-IROHOENBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 601.79, ALogP 4.57, HBA 6, HBD 4, PSA 111.13, QED 0.24
Compound (SMILES): CN(C)CCCc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: JGACJCDKTJTGCZ-DNNCLPCDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 629.84, ALogP 5, HBA 6, HBD 4, PSA 111.13, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCCN2CCSCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: NQCMSKALNPHQKN-VCPMIQRASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 687.95, ALogP 5.49, HBA 7, HBD 4, PSA 111.13, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCC[N+]2([O-])CCOCC2)cc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: PHEUWVDEZQNZEY-RDARKOCRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro enzyme inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 689.85, ALogP 4.23, HBA 8, HBD 4, PSA 149.41, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(Cc1ccc(OCC(=O)O)cc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: YDOBPQZYAZNHNJ-SKPFYLPNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro enzyme inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 618.73, ALogP 3.97, HBA 7, HBD 5, PSA 154.42, QED 0.19
Compound (SMILES): O=C1CC(C(=O)O)Oc2ccc(Cl)c(OCc3ccc(OCc4ccc5ccccc5n4)cc3)c21
InChIKey: HVZCDDWQNMUVJM-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against LTD4 receptor in guinea pig lung membranes.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 489.91, ALogP 5.46, HBA 6, HBD 1, PSA 94.95, QED 0.37
Compound (SMILES): O=CN(C1CCCC1)C1CC1
InChIKey: PZZNRAXQKZJBKK-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of human alcohol dehydrogenase alpha activity
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 153.22, ALogP 1.55, HBA 1, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): CCCCCCCN(C=O)C1CC1
InChIKey: IQBBRCDJAAZDDG-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of human alcohol dehydrogenase alpha activity
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 183.29, ALogP 2.58, HBA 1, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCC(=O)N1CSC[C@H]1C(=O)N1CCCC1
InChIKey: VPBRSKIHWKRPHA-FQEVSTJZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity against rat brain Prolyl endopeptidase (PEP)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 396.64, ALogP 5.21, HBA 3, HBD 0, PSA 40.62, QED 0.4
Compound (SMILES): CCCCCCCCCCCC(=O)N1CSC[C@H]1C(=O)N1CCCC1
InChIKey: MFBRKOQQWSMJDI-SFHVURJKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity against rat brain Prolyl endopeptidase (PEP)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 368.59, ALogP 4.43, HBA 3, HBD 0, PSA 40.62, QED 0.51
Compound (SMILES): CCCCCCC(C)NC=O
InChIKey: YWFHDUFNGSJLTL-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of human alcohol dehydrogenase alpha activity
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 157.26, ALogP 2.09, HBA 1, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): CCCCCCCCCCC(=O)N1CSC[C@H]1C(=O)N1CCCC1
InChIKey: YMVIAHMKJXCSNV-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity against rat brain Prolyl endopeptidase (PEP)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 354.56, ALogP 4.04, HBA 3, HBD 0, PSA 40.62, QED 0.56
Compound (SMILES): CCCCCCCCCC(=O)N1CSC[C@H]1C(=O)N1CCCC1
InChIKey: GJCYLOJBZQWXNQ-INIZCTEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity against rat brain Prolyl endopeptidase (PEP)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 340.53, ALogP 3.65, HBA 3, HBD 0, PSA 40.62, QED 0.6
Compound (SMILES): CCCCCCCCC(=O)N1CSC[C@H]1C(=O)N1CCCC1
InChIKey: ATWYSFNICDJZSG-HNNXBMFYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity against rat brain Prolyl endopeptidase (PEP)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 326.51, ALogP 3.26, HBA 3, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): O=C1CC(c2nnn[nH]2)Oc2cc(/C=C/c3cccc(OCc4ccc5ccccc5n4)c3)ccc21
InChIKey: GFVXVMKTTLRFSJ-CMDGGOBGSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against LTD4 receptor in guinea pig lung membranes.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 475.51, ALogP 5.2, HBA 7, HBD 1, PSA 102.88, QED 0.34
Compound (SMILES): COc1ccc(C(=O)Nc2ncccc2Cl)cc1OC1CCCC1
InChIKey: XXYQLBUAQBTASC-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 346.81, ALogP 4.32, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): Clc1cccnc1N1CCN(Cc2ccccc2)CC1
InChIKey: DXBCZLBBXQSAMW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 287.79, ALogP 3.06, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): CN1CCN(c2ncccc2Cl)CC1
InChIKey: FNMDXKBBBVNQQT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 211.7, ALogP 1.49, HBA 3, HBD 0, PSA 19.37, QED 0.7
Compound (SMILES): CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ATVFETAYJRAMNU-UDEBCVQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 482.62, ALogP 3.67, HBA 5, HBD 4, PSA 107.89, QED 0.44
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCCCO
InChIKey: SBHFUZKUAOOTDV-GIGLTMMISA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: Inhibition of pig liver squalene epoxidase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.69, ALogP 9.02, HBA 1, HBD 1, PSA 20.23, QED 0.2
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](C[C@@H](C)Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: JWORGZYGSSUPNL-MXNKGDRCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Binding affinity towards human renin was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.62, ALogP 4.45, HBA 4, HBD 3, PSA 87.66, QED 0.42
Compound (SMILES): CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIKey: MYPYJXKWCTUITO-LYRMYLQWSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to first site on human serum albumin by SPR
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1449.27
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CC2CCC1C2
InChIKey: AOGQPQXZFOWMDY-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 407.3, ALogP 5.22, HBA 4, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): O=C1O[C@@H](CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccccc1
InChIKey: YBHQBXDKERJNHI-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 396.44, ALogP 2.72, HBA 6, HBD 1, PSA 71.47, QED 0.86
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@@]3(NC(=O)CSSCC(=O)N[C@@]23CCC(=O)[C@]4(C)Oc6c(O)ccc7c6[C@@]42CCN(C)C3C7)C1C5
InChIKey: SHVLHVKHJFEEHO-LIKQZKCKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Inhibitory activity against Opioid receptor mu 1 binding to bovine striatal membrane
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 774.96, ALogP 2.91, HBA 12, HBD 4, PSA 157.74, QED 0.24
Compound (SMILES): COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OCCO5)CC3)OC2=O)cc1
InChIKey: JWVMUVVSVGJLFS-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 440.5, ALogP 2.78, HBA 7, HBD 1, PSA 80.7, QED 0.77
Compound (SMILES): COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OC4(CCCC4)O5)CC3)OC2=O)cc1
InChIKey: XMKGCIJOCUNXEC-QFIPXVFZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 480.56, ALogP 4.05, HBA 7, HBD 1, PSA 80.7, QED 0.69
Compound (SMILES): Cc1nc2c3c(ccn2c1CC#N)CCC(c1ccccc1)O3
InChIKey: YRPXTKFOVDZRBF-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate from ATP using hog stomach gastric membrane vesicles
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 303.36, ALogP 3.78, HBA 4, HBD 0, PSA 50.32, QED 0.72
Compound (SMILES): CCCCCCCc1cccc2cncn12
InChIKey: TYMNZSSZEINRIM-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane A2 synthetase from human platelets.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 216.33, ALogP 3.85, HBA 2, HBD 0, PSA 17.3, QED 0.67
Compound (SMILES): O=C(O)/C=C/CCCCCc1cccc2cncn12
InChIKey: KOKNUQYOIAQRQW-BJMVGYQFSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane A2 synthetase from human platelets.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 258.32, ALogP 3.08, HBA 3, HBD 1, PSA 54.6, QED 0.61
Compound (SMILES): C/C(=C\CCCCCc1cccc2cncn12)C(=O)O
InChIKey: HWCVRXHBDLCDEV-NTUHNPAUSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane A2 synthetase from human platelets.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 272.35, ALogP 3.47, HBA 3, HBD 1, PSA 54.6, QED 0.62
Compound (SMILES): Clc1cccnc1N1CCNCC1
InChIKey: HLCPXCHNWZGOMT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 197.67, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): O=C(O)c1cccc(N2C(=O)C=CC2=O)c1
InChIKey: ZJGBFJBMTKEFNQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibitory activity against acetylcholinesterase (AChE) from Torpedo californica (Irreversible type of inhibition)
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 217.18, ALogP 0.81, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): O=C(Nc1cccc2c1OC(c1nnn[nH]1)CC2=O)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: VLYANKLUCCYJRH-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against LTD4 receptor in guinea pig lung membranes.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 492.5, ALogP 4.29, HBA 8, HBD 2, PSA 131.98, QED 0.36
Compound (SMILES): NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)C1C=CC2(CCNCC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21
InChIKey: DEDGUNPNSQYCMN-XPZBDPFPSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro effective concentration towards human motilin receptor
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 721.82, ALogP 1.5, HBA 11, HBD 4, PSA 180.71, QED 0.15
Compound (SMILES): COc1ccc(C(=O)Nc2ncccc2C)cc1OC1CCCC1
InChIKey: BBTMUGGVSGRZDT-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 326.4, ALogP 3.97, HBA 4, HBD 1, PSA 60.45, QED 0.9
Compound (SMILES): CCCCCCCNC=O
InChIKey: YAUHDTOEJHVKJO-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of human alcohol dehydrogenase alpha activity
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 143.23, ALogP 1.7, HBA 1, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): C[C@@H](NC(=O)C1C=CC2(CCNCC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21)C(N)=O
InChIKey: ALCQOLFKKNMFCB-AFYYWNPRSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro effective concentration towards human motilin receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.49, ALogP -1.23, HBA 10, HBD 3, PSA 151.61, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCCO)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ACDSTTDXRYHRGH-IROHOENBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 602.77, ALogP 4.43, HBA 6, HBD 5, PSA 128.12, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: AOLQBHBDLWMQMX-BANMPPSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 589.69, ALogP 4.42, HBA 7, HBD 4, PSA 151.03, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(I)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: KVSPJLUDFNMXCQ-BANMPPSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 670.59, ALogP 5.11, HBA 5, HBD 4, PSA 107.89, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: IVSJEGKVUYYFNA-BANMPPSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 562.68, ALogP 4.65, HBA 5, HBD 4, PSA 107.89, QED 0.29
Compound (SMILES): O=C(O)/C(=C/c1sc2cc(OCc3ccc(-c4ccccc4)cc3)c(OCc3ccc(-c4ccccc4)cc3)cc2c1Oc1cccc(F)c1)c1ccncc1
InChIKey: WOAURBBOWOMXHS-SISPBFPDSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 755.87, ALogP 12.34, HBA 6, HBD 1, PSA 77.88, QED 0.12
Compound (SMILES): Cc1cc(Oc2c(/C=C(/C(=O)O)c3ccncc3)sc3cc(OCc4ccc(-c5ccccc5)cc4)c(OCc4ccc(-c5ccccc5)cc4)cc23)cc(C)c1Cl
InChIKey: GCYVKPLJHDDRTP-VSMKPTLZSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 800.38, ALogP 13.48, HBA 6, HBD 1, PSA 77.88, QED 0.12
Compound (SMILES): C[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: RKBFUEKWXAXYBO-RNBKDOAQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 468.59, ALogP 3.28, HBA 5, HBD 4, PSA 107.89, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: IZVMDIJOVOUJPZ-KGJARIPRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 664.97, ALogP 8.75, HBA 5, HBD 4, PSA 107.89, QED 0.09
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCC[N+](C)(C)C)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.[I-]
InChIKey: ZHNZMUBIRFCSRD-XJPNLAAZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 644.88, ALogP 5.15, HBA 5, HBD 4, PSA 107.89, QED 0.18
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)C1C[C@@H](C)[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIKey: KMZUBZMKOQXBSX-YCTFDVORSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Binding affinity towards human renin was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.61, ALogP 4.68, HBA 4, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@@H](C)[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIKey: SUINWDRKJQHPQF-IVHGNCIMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Binding affinity towards human renin was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.62, ALogP 5.08, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): CCCCc1nc2ccc([C@]3(CO)C[C@H]4CCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WJQJJFMGOQVDGK-INJOXJOKSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 577.69, ALogP 4.62, HBA 9, HBD 2, PSA 122.05, QED 0.26
Compound (SMILES): CCCCc1nc2ccc([C@]3(C(=O)OC)C[C@H]4CCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NFNZIFBQSCAAPJ-GZGVDWRWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 605.7, ALogP 4.8, HBA 10, HBD 1, PSA 128.12, QED 0.24
Compound (SMILES): CCCCc1nc2ccc([C@]3(c4ccccc4)C[C@H]4CCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YAEFGMXDFSUHOL-UKZNZPTOSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 623.76, ALogP 6.68, HBA 8, HBD 1, PSA 101.82, QED 0.19
Compound (SMILES): CCCCc1nc2ccc([C@@H]3C[C@H]4CCCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CAWNZVPASQNMIX-RNAHPLFWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 561.69, ALogP 5.87, HBA 8, HBD 1, PSA 101.82, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OAYKABVVJPVGJQ-YHKVADFHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 722.93, ALogP 5.63, HBA 6, HBD 5, PSA 159.85, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YFSQZXVVXXIXQG-JCXJWVNZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 596.77, ALogP 3.25, HBA 6, HBD 5, PSA 159.85, QED 0.21
Compound (SMILES): COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)CCO5)CC3)OC2=O)cc1
InChIKey: HMABRGPFRMSJIN-NRFANRHFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 424.5, ALogP 2.94, HBA 6, HBD 1, PSA 71.47, QED 0.8