lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4C[C@@H](C)NC[C@@H]4C)c3c2)sc2ccc(Cl)cc12
InChIKey: QJQOECNRYHAQBH-CABCVRRESA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 501.08, ALogP 5.4, HBA 6, HBD 2, PSA 74.33, QED 0.39
Compound (SMILES): Oc1cccc2ccc(/C=C/c3ccc4cccc(O)c4n3)nc12
InChIKey: VLHRWFKWETULPS-VAWYXSNFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: HIV integrase inhibitory potency was evaluated as IC50 on 3' processing of target DNA.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.34, ALogP 4.36, HBA 4, HBD 2, PSA 66.24, QED 0.58
Compound (SMILES): N=C(N)c1ccc2c(c1)cc(C(=O)NCCCCCCC(=O)O)n2Cc1ccccc1
InChIKey: DYXYWFIGKLEXTG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified Fibrinogen Receptor preparation in enzyme-linked immunosorbent assay (ELISA)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 420.51, ALogP 3.74, HBA 4, HBD 4, PSA 121.2, QED 0.21
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN=[N+]=[N-])N1
InChIKey: OVMVWTGSJYRVPV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1A adrenergic receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 692.82, ALogP 5.6, HBA 8, HBD 3, PSA 188.59, QED 0.04
Compound (SMILES): CCCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCC)=C(CC)N1
InChIKey: XWUSTWDFKOHGNW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1a adrenergic receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 663.86, ALogP 6.72, HBA 6, HBD 3, PSA 116.61, QED 0.1
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4cc(CCC(=O)OC(C)(C)C)ccc4O3)O2)c(=O)[nH]c1=O
InChIKey: QHESSMRARDPMJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 520.48, ALogP 3.31, HBA 10, HBD 1, PSA 135.15, QED 0.33
Compound (SMILES): COC(=O)CCc1ccc2c(c1)COP(=O)(OCC1C=CC(n3cc(C)c(=O)[nH]c3=O)O1)O2
InChIKey: ZQIVPVURGRQEDN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.39, ALogP 2.14, HBA 10, HBD 1, PSA 135.15, QED 0.36
Compound (SMILES): COC(=O)CCc1cccc2c1OP(=O)(OCC1C=CC(n3cc(C)c(=O)[nH]c3=O)O1)OC2
InChIKey: XSWZYHFLZDMZMT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.39, ALogP 2.14, HBA 10, HBD 1, PSA 135.15, QED 0.36
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](C(=O)O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: MYTKTLWEZUKQFU-NGNWPCMQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 794.95, ALogP 5.41, HBA 8, HBD 6, PSA 192.39, QED 0.07
Compound (SMILES): O=C(O)c1cc(OC(C(=O)O)C(=O)O)cc(OC(C(=O)O)P(=O)(O)O)c1
InChIKey: FAKOXXUOHIZFQH-UHFFFAOYSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Compound was tested for inhibitory activity against EPSP(5-enolpyruvylshikimate 3-phosphate) synthase in Escherichia coli.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 394.18, ALogP -0.73, HBA 7, HBD 6, PSA 225.19, QED 0.22
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC(Cc3ccc4c(N)nccc4c3)C(=O)N3CCC(C)CC3)cc2c1
InChIKey: PYEVADFTHRFWHY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro thrombin inhibition
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 532.67, ALogP 4.13, HBA 6, HBD 2, PSA 114.62, QED 0.37
Compound (SMILES): Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: GPNAVOJCQIEKQF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 195.2, ALogP 1.79, HBA 5, HBD 1, PSA 82.05, QED 0.56
Compound (SMILES): CC(C)(C)[C@H](NC(=O)CCc1nc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](CO)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCc1nc2ccccc2[nH]1)C(C)(C)C
InChIKey: FHIPHVDLTQPBNK-OUAPUVGISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 885.12, ALogP 5.49, HBA 8, HBD 8, PSA 214.22, QED 0.05
Compound (SMILES): N#CC(=C(/N)Sc1ccc2ccccc2c1N)/C(C#N)=C(\N)Sc1ccc2ccccc2c1N
InChIKey: LHQOQSVTXMEJSI-FQHZWJPGSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Non-competitive inhibition of the dual specificity kinase MEK
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 480.62, ALogP 5.43, HBA 8, HBD 4, PSA 151.66, QED 0.13
Compound (SMILES): N#CC(=C(/N)Sc1cccc(Cl)c1)/C(C#N)=C(\N)Sc1cccc(Cl)c1
InChIKey: SPTKPFCEPMKMJQ-YTEMWHBBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Non-competitive inhibition of the dual specificity kinase MEK
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 419.36, ALogP 5.27, HBA 6, HBD 2, PSA 99.62, QED 0.39
Compound (SMILES): CCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: MOULBCUUFREKFV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-(R)-PIA from Adenosine A1 receptor of rat cerebral cortex membranes
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 369.81, ALogP 4.32, HBA 6, HBD 1, PSA 85.32, QED 0.57
Compound (SMILES): CCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: ABTWJNSIYNEABB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-(R)-PIA from Adenosine A1 receptor of rat cerebral cortex membranes
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 355.79, ALogP 3.93, HBA 6, HBD 1, PSA 85.32, QED 0.6
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4cccc(CCC(=O)OC(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
InChIKey: GBAQJROIWBIAHA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 520.48, ALogP 3.31, HBA 10, HBD 1, PSA 135.15, QED 0.33
Compound (SMILES): CC12CCC3C(C1CCC2=O)[C@H](CCc1ccccc1)CC1=CC(=O)CCC13C
InChIKey: WFSMLUZTOHJLKX-FTBJKECHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent binding affinity for human placental Cytochrome P450 19A1
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 390.57, ALogP 5.95, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): Oc1nc2ccc(Cl)cc2n2nc(-c3ccco3)nc12
InChIKey: RBJMHOHGXKHALS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 286.68, ALogP 2.9, HBA 6, HBD 1, PSA 76.45, QED 0.58
Compound (SMILES): Oc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: PZZYDGACWZJJKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 252.23, ALogP 2.24, HBA 6, HBD 1, PSA 76.45, QED 0.56
Compound (SMILES): CC(C)C(Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)C(=O)NO
InChIKey: YADVGYPHHXJWNW-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of acetylation of histone-4 in human T-24 cancer cells
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 362.45, ALogP 2.81, HBA 4, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1OC
InChIKey: MWBVVOSAOJSWLG-BJMVGYQFSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of acetylation of histone-4 in human T-24 cancer cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 378.41, ALogP 2.02, HBA 6, HBD 3, PSA 113.96, QED 0.39
Compound (SMILES): Cc1cccc2c1OP(=O)(OCC1CCC(n3cc(C)c(=O)[nH]c3=O)O1)OC2
InChIKey: OZZXOUBEEJVMRP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.35, ALogP 2.56, HBA 8, HBD 1, PSA 108.85, QED 0.77
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCN[C@H](C(C)C)C4)c3c2)sc2ccc(Cl)cc12
InChIKey: ZHKULDQPRKBNKV-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 515.1, ALogP 5.65, HBA 6, HBD 2, PSA 74.33, QED 0.36
Compound (SMILES): COc1ccc(/C=C/C(=O)Oc2cccc3ccc(C)nc23)cc1OC
InChIKey: CPHKRMYYWIZKOQ-FMIVXFBMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: HIV integrase inhibitory potency was evaluated as IC50 on 3' processing of target DNA.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.39, ALogP 4.18, HBA 5, HBD 0, PSA 57.65, QED 0.39
Compound (SMILES): CC(C)Oc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: YYHNIYGFZBZAMA-FPOVZHCZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 324.47, ALogP 4.06, HBA 3, HBD 2, PSA 33.29, QED 0.84
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCc2ccccc2)cc1
InChIKey: RHDNKXYQUZIPEI-UHFFFAOYSA-N
Target: Serine/threonine protein phosphatase PP2B-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P16298
Assay: Inhibition of PP2B
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.48, ALogP 3.44, HBA 5, HBD 2, PSA 80, QED 0.78
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1Br)/C(C#N)=C(\N)Sc1ccccc1Br
InChIKey: NZCOWCFQYURRRX-JYFOCSDGSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Non-competitive inhibition of the dual specificity kinase MEK
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 508.26, ALogP 5.48, HBA 6, HBD 2, PSA 99.62, QED 0.32
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-MJZABRMRSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Non-competitive inhibition of the dual specificity kinase MEK
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): CCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: SPZIDRYLSXDAEF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-(R)-PIA from Adenosine A1 receptor of rat cerebral cortex membranes
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 341.76, ALogP 3.54, HBA 6, HBD 1, PSA 85.32, QED 0.62
Compound (SMILES): CC(C)CCCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: NXCXMHMUINBTPC-FXAWDEMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 303.49, ALogP 4.82, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): N=C(N/N=C/c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1
InChIKey: MOOFYEJFXBSZGE-LQGKIZFRSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 334.21, ALogP 3.48, HBA 3, HBD 3, PSA 72.63, QED 0.46
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: XIEBLXLGWFCYEP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-(R)-PIA from Adenosine A1 receptor of rat cerebral cortex membranes
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 389.8, ALogP 4.44, HBA 6, HBD 1, PSA 85.32, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: HMWLVWDNIQJWLF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 50 uM 5`-(N-ethylcarboxamido)adenosine induced cAMP production in CHO cell line expressing human Adenosine A2B receptor
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 385.81, ALogP 4.54, HBA 7, HBD 1, PSA 94.55, QED 0.54
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)oc2ccc(Cl)cc12
InChIKey: KGCXXBXMVBYUPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 456.96, ALogP 4.15, HBA 6, HBD 2, PSA 87.47, QED 0.48
Compound (SMILES): N#CC(=C(\N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-WHYMJUELSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of the dual specificity kinase MEK-1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N
InChIKey: WNRZHQBJSXRYJK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.68, ALogP 3.2, HBA 6, HBD 2, PSA 116.89, QED 0.61
Compound (SMILES): CC(C)CCCCN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1
InChIKey: NXCXMHMUINBTPC-XLIONFOSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 303.49, ALogP 4.82, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): FC(F)Oc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: KOHCJNXQELPZKP-WMZOPIPTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 332.39, ALogP 3.87, HBA 3, HBD 2, PSA 33.29, QED 0.84
Compound (SMILES): FC(F)(F)Oc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: UREZEIFIEYLVGN-WMZOPIPTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 350.38, ALogP 4.17, HBA 3, HBD 2, PSA 33.29, QED 0.85
Compound (SMILES): O=C(Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: CCHZXNSNTYSTMZ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of acetylation of histone-4 in human T-24 cancer cells
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 306.34, ALogP 1.54, HBA 4, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): [N-]=[N+]=Nc1cc(CN2CCN/C2=N\[N+](=O)[O-])cnc1Cl
InChIKey: NBUHPUCUZWZCRU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nAChR with [3H]-nicotine in rat alpha4 beta2 membranes
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 296.68, ALogP 1.63, HBA 4, HBD 1, PSA 132.42, QED 0.23
Compound (SMILES): COCCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
InChIKey: CLXYCXDZTIFLHC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 302.37, ALogP 1.9, HBA 4, HBD 1, PSA 64.09, QED 0.89
Compound (SMILES): COc1ccccc1OCCN(CCC(=O)N1CCCSc2c1cnn(C)c2=O)Cc1ccccc1
InChIKey: NKCIOGYKRVQDGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.64, ALogP 3.59, HBA 8, HBD 0, PSA 76.9, QED 0.41
Compound (SMILES): COc1ccccc1OCCNCCC(=O)N1CCCSc2c1cnn(C)c2=O
InChIKey: NOUGIDIRFSKBND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 418.52, ALogP 1.68, HBA 8, HBD 1, PSA 85.69, QED 0.65
Compound (SMILES): N#Cc1c(Sc2ccc3ccccc3c2)[nH]c(Sc2ccc3ccccc3c2)c1C#N
InChIKey: RKZVAHQAAAMDRN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Non-competitive inhibition of the dual specificity kinase MEK
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 433.56, ALogP 7.37, HBA 4, HBD 1, PSA 63.37, QED 0.32
Compound (SMILES): CN1CCCC1COc1cnc(Cl)c(/C=C/c2ccccn2)c1
InChIKey: OCEYMQBTFQKTEZ-BQYQJAHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro inhibition of 5-(125I)A-85380 binding to nicotinic acetylcholine receptor (nAChR) of rat brain
Measurement: Ki = 0.265 nM (pChEMBL 9.579999923706055)
Descriptors: MW 329.83, ALogP 3.77, HBA 4, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): CN1CCCC1COc1cnc(Cl)c(/C=C/c2cccnc2)c1
InChIKey: LSIVPWOKOMMEHN-VOTSOKGWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro inhibition of 5-(125I)A-85380 binding to nicotinic acetylcholine receptor (nAChR) of rat brain
Measurement: Ki = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 329.83, ALogP 3.77, HBA 4, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): COc1cc(CO/N=C2\CN3CCC2CC3)on1.Cl
InChIKey: BZPPWOZQYKSIBQ-BNSHTTSQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]N-methylscopolamine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 251.29, ALogP 1.28, HBA 6, HBD 0, PSA 60.09, QED 0.75
Compound (SMILES): Cl.N#Cc1cc(CO/N=C2\CN3CCC2CC3)on1
InChIKey: SMUWEVUFJWUEAY-JRUHLWALSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]N-methylscopolamine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 246.27, ALogP 1.14, HBA 6, HBD 0, PSA 74.65, QED 0.75
Compound (SMILES): Cl.Clc1cc(CO/N=C2\CN3CCC2C3)on1
InChIKey: LNULZHRBSQFPCD-NBYYMMLRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]N-methylscopolamine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 241.68, ALogP 1.54, HBA 5, HBD 0, PSA 50.86, QED 0.75
Compound (SMILES): CCCCCCN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1
InChIKey: YXYDXPGFJJVNGD-APWZRJJASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 5.61 nM (pChEMBL 8.25)
Descriptors: MW 289.46, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): N/N=C(\S)Nc1ccc(OCc2ccccc2)cc1
InChIKey: SSEUFZMKDSZKBU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against wild-type PfDHFR (Plasmodium falciparum dihydrofolate reductase)
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 273.36, ALogP 2.84, HBA 3, HBD 3, PSA 59.64, QED 0.26
Compound (SMILES): NNc1nc2ccccc2nc1NN
InChIKey: DKEMNWRTZHXCJR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against wild-type PfDHFR (Plasmodium falciparum dihydrofolate reductase)
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 190.21, ALogP 0.2, HBA 6, HBD 4, PSA 101.88, QED 0.4
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: ULOGPOOAAOSAOC-LAUBAEHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined against Mu opioid receptor using [3H]-Naltrexone as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 309.45, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): C[C@H]1CN(CCC(O)c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: YJQIKSUIZIHGOJ-QNGGVGCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 339.48, ALogP 4.12, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): O=C([O-])c1ccc2ccc(/C=C/c3cc(O)c(O)c(O)c3)nc2c1O.[Na+]
InChIKey: VXENJMKHVHUOLQ-DYVSEJHDSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: HIV integrase inhibitory potency was evaluated as IC50 on 3' processing of target DNA.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 339.3, ALogP 2.93, HBA 6, HBD 5, PSA 131.11, QED 0.46
Compound (SMILES): c1ccc2nc(COc3ccc(CCCCc4nnn[nH]4)cc3)ccc2c1
InChIKey: URIMHZHMIDRURZ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 359.43, ALogP 3.89, HBA 5, HBD 1, PSA 76.58, QED 0.48
Compound (SMILES): O=C1CC(c2ccccc2)Oc2cc(O)ccc21
InChIKey: SWAJPHCXKPCPQZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 240.26, ALogP 3.1, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4cc(C(C)(C)C)ccc4O3)O2)c(=O)[nH]c1=O
InChIKey: YBHBUGPAORYSHF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.41, ALogP 3.33, HBA 8, HBD 1, PSA 108.85, QED 0.56
Compound (SMILES): O=C(O)c1cc(OC(C(=O)O)P(=O)(O)O)c(O)c(C(O)(C(=O)O)C(=O)O)c1
InChIKey: WNCBGKJMSWDKGE-UHFFFAOYSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Compound was tested for inhibitory activity against EPSP(5-enolpyruvylshikimate 3-phosphate) synthase in Escherichia coli.
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 410.18, ALogP -1.59, HBA 8, HBD 8, PSA 256.42, QED 0.18
Compound (SMILES): CN1CCCC1COc1cnc(Cl)c(/C=C/c2ccncc2)c1
InChIKey: RWKPRGCPWHRQIL-SNAWJCMRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro inhibition of 5-(125I)A-85380 binding to nicotinic acetylcholine receptor (nAChR) of rat brain
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 329.83, ALogP 3.77, HBA 4, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): N#Cc1c(NS(=O)(=O)c2ccccc2)[nH]c(Sc2ccc3ccccc3c2)c1C#N
InChIKey: YPRNBOVXOJVZLO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Non-competitive inhibition of the dual specificity kinase MEK
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 430.51, ALogP 4.86, HBA 5, HBD 2, PSA 109.54, QED 0.47
Compound (SMILES): Cl.Clc1cc(CO/N=C2\CN3CCC2CC3)on1
InChIKey: YDFRGUCMSJNTJK-RSGUCCNWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]N-methylscopolamine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 255.71, ALogP 1.93, HBA 5, HBD 0, PSA 50.86, QED 0.77
Compound (SMILES): Cc1ccc(Cn2c(=N)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccccc32)cc1
InChIKey: JUSKTBCBJMYXCI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory concentration against potent thrombin receptor-1 (PAR-1) on human platelets
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 483.66, ALogP 6.46, HBA 5, HBD 2, PSA 71.01, QED 0.32
Compound (SMILES): N/C(=N\O)c1ccc(CNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: ASEVLDSPXHBHND-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against wild-type PfDHFR (Plasmodium falciparum dihydrofolate reductase)
Measurement: Ki = 77200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 303.75, ALogP 2.36, HBA 3, HBD 3, PSA 87.71, QED 0.35
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCc3ccccc3)ccc12
InChIKey: KUCJYOZKCJHLND-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 337.38, ALogP 3.21, HBA 5, HBD 0, PSA 51.91, QED 0.73
Compound (SMILES): Cc1cccc2c1OP(=O)(OCCOCn1cnc3c(O)nc(N)nc31)OC2
InChIKey: RLSFBWFALNGXDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.32, ALogP 2.13, HBA 11, HBD 2, PSA 143.84, QED 0.46
Compound (SMILES): COc1cc(CO/N=C/C2CN3CCC2C3)on1.Cl
InChIKey: KRZZYMWOYSRMLC-CMZQJCRFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]N-methylscopolamine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 251.29, ALogP 1.14, HBA 6, HBD 0, PSA 60.09, QED 0.58
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C(=O)Nc2ccc(S(=O)(=O)F)cc2)c1
InChIKey: IHTRXNSHXJVZTC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 418.45, ALogP 1.78, HBA 8, HBD 3, PSA 143.24, QED 0.65
Compound (SMILES): C[C@@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@]1(C)c1cccc(O)c1
InChIKey: LVVHEFJXPXAUDD-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 345.53, ALogP 4.32, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COc1ccc(-c2nc3c(O)nc4ccc(Cl)cc4n3n2)cc1
InChIKey: CRNSVOSEEIHNQB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 326.74, ALogP 3.31, HBA 6, HBD 1, PSA 72.54, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cc(=O)c(O)co1)C(=O)O
InChIKey: DSKJAUHTSACAIR-QVICYHPESA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibitory activity against mushroom tyrosinase
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 632.67, ALogP 3.01, HBA 8, HBD 6, PSA 200.06, QED 0.12
Compound (SMILES): O=C(Cc1ccc(I)cc1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: SOMJNUJHVSJNAU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 529.73, ALogP 4.98, HBA 6, HBD 1, PSA 85.32, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(C(=O)Cn2c(N)nc3ccccc32)cc(C(C)(C)C)c1O
InChIKey: KIUZJAMQINOKIW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory concentration against potent thrombin receptor-1 (PAR-1) on human platelets
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 379.5, ALogP 4.8, HBA 5, HBD 2, PSA 81.14, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(C(=O)Cn2c(=N)n(CCN3CCOCC3)c3ccccc32)cc(C(C)(C)C)c1O
InChIKey: KMHNDSHZJUHLTO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory concentration against potent thrombin receptor-1 (PAR-1) on human platelets
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 492.66, ALogP 4.44, HBA 7, HBD 2, PSA 83.48, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](CO)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: NFRLOVHUTPWZIU-UZYORVLWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 647.81, ALogP 4.77, HBA 7, HBD 5, PSA 146.22, QED 0.16
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O
InChIKey: FACAUYLYCYUNSS-ZJSPYRCASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV Protease in peptide cleavage assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 525.69, ALogP 3.75, HBA 5, HBD 4, PSA 130.75, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: USDNQYXWJMPGMR-VVZGZWEYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV Protease in peptide cleavage assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 559.71, ALogP 3.95, HBA 5, HBD 4, PSA 130.75, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: ZWFXDTZPQGCUFZ-UNFRKHOWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV Protease in peptide cleavage assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 545.68, ALogP 4.08, HBA 5, HBD 4, PSA 130.75, QED 0.27
Compound (SMILES): Nc1ccc(CC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: QQZIXJZPJJNMPH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.84, ALogP 3.95, HBA 7, HBD 2, PSA 111.34, QED 0.43
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4cc(-c5ccccc5)ccc4O3)O2)c(=O)[nH]c1=O
InChIKey: UPIORTQCYDXUFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.4, ALogP 3.7, HBA 8, HBD 1, PSA 108.85, QED 0.45
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: FCFLOOFPFSUWMV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 433.86, ALogP 4.38, HBA 7, HBD 1, PSA 94.55, QED 0.44
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCN5CCC[C@H]5C4)c3c2)sc2ccc(Cl)cc12
InChIKey: AGPJNLXSJLVUTM-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513.09, ALogP 5.5, HBA 6, HBD 1, PSA 65.54, QED 0.39
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCN(C)CC4)c3c2)sc2ccc(Cl)cc12
InChIKey: WFMXGGGKNJIUGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 487.05, ALogP 4.96, HBA 6, HBD 1, PSA 65.54, QED 0.44
Compound (SMILES): Brc1cc(CO/N=C2\CN3CCC2C3)on1.Cl
InChIKey: GKWMWOXKMZWVQU-NBYYMMLRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]N-methylscopolamine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 286.13, ALogP 1.65, HBA 5, HBD 0, PSA 50.86, QED 0.79
Compound (SMILES): Cc1cccc2c1OP(=O)(OCC1OC(n3cc(C)c(=O)[nH]c3=O)CC1=O)OC2
InChIKey: ONALVGWIDXJMBJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.33, ALogP 1.74, HBA 9, HBD 1, PSA 125.92, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](CO)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: WINGXRBFXOEXEQ-XEVVKJTQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 795.93, ALogP 3.53, HBA 9, HBD 7, PSA 218.41, QED 0.07
Compound (SMILES): C=CCNC(=S)NNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O
InChIKey: WPRCJRKQJRLRHC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.87, ALogP 1.84, HBA 4, HBD 3, PSA 75.16, QED 0.42
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CCCCN)N1
InChIKey: LWIMUFCQSSEBRN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1a adrenergic receptor
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 650.82, ALogP 5.01, HBA 7, HBD 4, PSA 156.62, QED 0.11
Compound (SMILES): CCCCCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCC)=C(CC)N1
InChIKey: UYAKCQCCXMIWMQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1a adrenergic receptor
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 691.92, ALogP 7.5, HBA 6, HBD 3, PSA 116.61, QED 0.08
Compound (SMILES): CC(C)CCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: LTSPMOKQLPZJFG-QFBILLFUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 289.46, ALogP 4.43, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): C[C@@H]1CN(CC[C@@H](O)C2CCCCC2)CC[C@]1(C)c1cccc(O)c1
InChIKey: LVVHEFJXPXAUDD-YHYVQYDKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 345.53, ALogP 4.32, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CS/C(N)=C(C#N)/C(C#N)=C(\N)SC
InChIKey: LBQNBMSPTURKGS-KQQUZDAGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 226.33, ALogP 1.1, HBA 6, HBD 2, PSA 99.62, QED 0.55
Compound (SMILES): NCCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: UBKZMUWEMTYMDH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 99.6 nM (pChEMBL 7)
Descriptors: MW 398.85, ALogP 3.65, HBA 7, HBD 2, PSA 111.34, QED 0.46
Compound (SMILES): NCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: LZNPOWSAOJXPIZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 6.99 nM (pChEMBL 8.15999984741211)
Descriptors: MW 384.83, ALogP 3.26, HBA 7, HBD 2, PSA 111.34, QED 0.49
Compound (SMILES): O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1ccc2c(Cl)cccc2c1
InChIKey: XOEZEACRWZTMQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 452.97, ALogP 4.25, HBA 5, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): Clc1ccc2nc(NCc3ccccc3)n3nc(-c4ccco4)nc3c2c1
InChIKey: LREUJMKERSIZBI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 375.82, ALogP 4.8, HBA 6, HBD 1, PSA 68.25, QED 0.49
Compound (SMILES): Cl.N#Cc1cc(CO/N=C2\CN3CCC2C3)on1
InChIKey: PNPZTBDUVCKZHK-JHGYPSGKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]N-methylscopolamine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 232.24, ALogP 0.75, HBA 6, HBD 0, PSA 74.65, QED 0.72
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4C[C@@H](C)N[C@@H](C)C4)c3c2)sc2ccc(Cl)cc12
InChIKey: RCZXTMTXMHGQDY-GASCZTMLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 501.08, ALogP 5.4, HBA 6, HBD 2, PSA 74.33, QED 0.39
Compound (SMILES): CN1CCCC1COc1cnc(Cl)c(CCc2ccncc2)c1
InChIKey: ZRJPCWSEDVZVKS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro inhibition of 5-(125I)A-85380 binding to nicotinic acetylcholine receptor (nAChR) of rat brain
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 331.85, ALogP 3.39, HBA 4, HBD 0, PSA 38.25, QED 0.76
Compound (SMILES): C/N=C(\S)NNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O
InChIKey: OHLBEDKVGBHTLP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.83, ALogP 1.7, HBA 4, HBD 3, PSA 75.49, QED 0.34
Compound (SMILES): CCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: SNDLXDNVZFYFQU-CHYAVIAWSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonistic activity against metabotropic glutamate receptor 2 (mGluR2) was evaluated
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 409.48, ALogP 4.23, HBA 4, HBD 3, PSA 109.85, QED 0.6
Compound (SMILES): COc1ccc(C2(c3ccccc3)CCN(CCCNC(=O)C3=C(COCCN)NC(C)=C(C(N)=O)C3c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: WDDPQFVKUCBXKP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1a adrenergic receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 682.82, ALogP 3.87, HBA 9, HBD 4, PSA 175.08, QED 0.11
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: PMFILAFCPCLAGX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 417.86, ALogP 4.76, HBA 6, HBD 1, PSA 85.32, QED 0.45
Compound (SMILES): CC(C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12)(c1ccccc1)c1ccccc1
InChIKey: QESVVQLGDLITOU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 493.95, ALogP 6.14, HBA 6, HBD 1, PSA 85.32, QED 0.31
Compound (SMILES): N#Cc1c(N)[nH]c(Sc2ccccc2N)c1C#N
InChIKey: QUJCZQKHGPSMLY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Non-competitive inhibition of the dual specificity kinase MEK
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 255.31, ALogP 2.07, HBA 5, HBD 3, PSA 115.41, QED 0.71
Compound (SMILES): CC(C)(C)[C@H](NC(=O)OCc1nc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](CO)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1nc2ccccc2[nH]1)C(C)(C)C
InChIKey: DIRZWBLGHPGOPU-AGVWDHAISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 889.07, ALogP 5.85, HBA 10, HBD 8, PSA 232.68, QED 0.05
Compound (SMILES): CC(C)(C)[C@H](NC(=O)OCc1nc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](CO)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1nc2ccccc2[nH]1)C(C)(C)C
InChIKey: DIRZWBLGHPGOPU-UZJDTJIJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 889.07, ALogP 5.85, HBA 10, HBD 8, PSA 232.68, QED 0.05
Compound (SMILES): O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1ccc(I)cc1
InChIKey: HGFSZXHKJHVCNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 494.36, ALogP 3.05, HBA 5, HBD 2, PSA 74.33, QED 0.55
Compound (SMILES): Cc1cccc2c1OP(=O)(OCC1OC(n3cc(C)c(=O)[nH]c3=O)CC1N=[N+]=[N-])OC2
InChIKey: NENSOAFAVKYDHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.36, ALogP 2.85, HBA 9, HBD 1, PSA 157.61, QED 0.32
Compound (SMILES): Clc1ncc(OCC2CCCN2)cc1CCc1ccncc1
InChIKey: HRYLYBCPJBXHTH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro inhibition of 5-(125I)A-85380 binding to nicotinic acetylcholine receptor (nAChR) of rat brain
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 317.82, ALogP 3.05, HBA 4, HBD 1, PSA 47.04, QED 0.83
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCCCCCCC(=O)O)cc2c1
InChIKey: MDPXGYAGWPWNJK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified Fibrinogen Receptor preparation in enzyme-linked immunosorbent assay (ELISA)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 345.4, ALogP 2.87, HBA 4, HBD 4, PSA 129.41, QED 0.3
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(=O)NCCCCCCCC(=O)O)c2c1
InChIKey: GJOAKAAGIKJCNM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet glycoprotein alpha IIb beta-3 integrin in ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.42, ALogP 2.61, HBA 3, HBD 5, PSA 132.06, QED 0.26
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCN(C)C
InChIKey: INSYLCWVXCHWON-FTMWBZSUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 596.81, ALogP 3.94, HBA 6, HBD 4, PSA 120, QED 0.23