lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)N(c3ccccc3)C2)cc1
InChIKey: SLWFGNQOCSTYTG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Biochemical index for Prostaglandin G/H synthase 1 measured as, thromboxane 2 (TXB2) levels following blood coagulation
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 407.47, ALogP 4.19, HBA 3, HBD 0, PSA 54.45, QED 0.65
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCCCC4)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: FPPLFRBWLIXLFC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 550.79, ALogP 7.29, HBA 3, HBD 2, PSA 61.02, QED 0.19
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C(C)CCC4C)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: SECFZHGJDQJKBR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 564.82, ALogP 7.68, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCCC4)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: HNKINIUXSPUALZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Compound tested for the inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 536.76, ALogP 6.9, HBA 3, HBD 2, PSA 61.02, QED 0.21
Compound (SMILES): CCSc1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: WCMUBORSIDUZES-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Negative logarithm of steady state constant Ki for enzyme-inhibitor complex Human Leukocyte Elastase inhibition
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 267.37, ALogP 3.24, HBA 5, HBD 0, PSA 43.1, QED 0.78
Compound (SMILES): CSc1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: YFVZFQLKGOVOTB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Negative logarithm of steady state constant Ki for enzyme-inhibitor complex Human Leukocyte Elastase inhibition
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 253.35, ALogP 2.85, HBA 5, HBD 0, PSA 43.1, QED 0.73
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCN1CCOCC1)C(C)C
InChIKey: GCPIUJCDMVUVPY-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 786.11, ALogP 4.67, HBA 9, HBD 4, PSA 141.7, QED 0.09
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3F)c3cccc(C)c3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1
InChIKey: SOUGXVWDFHCYJK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]Cholecystokinin-8 (125I-CCK-8) binding to Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 581.69, ALogP 5.42, HBA 4, HBD 2, PSA 94.11, QED 0.42
Compound (SMILES): Cc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(Cl)c1)N=C2c1ccccc1F
InChIKey: XGNSCLPBNHJBDO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]Cholecystokinin-8 (125I-CCK-8) binding to Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 602.11, ALogP 5.77, HBA 4, HBD 2, PSA 94.11, QED 0.39
Compound (SMILES): Cc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(Br)c1)N=C2c1ccccc1F
InChIKey: ODWPMVMBQIAKRA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]Cholecystokinin-8 (125I-CCK-8) binding to Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 646.56, ALogP 5.88, HBA 4, HBD 2, PSA 94.11, QED 0.36
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)N1CCCN(C)CC1)C(C)C
InChIKey: RUGHFXHNZVGBJM-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 757.07, ALogP 5.43, HBA 8, HBD 2, PSA 120.88, QED 0.17
Compound (SMILES): CCCCC(=O)N[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: GHFCLDOTGDMEKT-LJADHVKFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 710.96, ALogP 5.11, HBA 7, HBD 6, PSA 174.54, QED 0.12
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCN(C)C)C(C)C
InChIKey: NFLVODFJRVXRRV-LQWITFIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 746.05, ALogP 4.88, HBA 9, HBD 4, PSA 141.7, QED 0.12
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC[N+]1([O-])CCOCC1)C(C)C
InChIKey: NAPFNQVXEMRWMJ-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 803.09, ALogP 5.11, HBA 9, HBD 3, PSA 158.72, QED 0.06
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCn1ccnc1)C(C)C
InChIKey: YVBYQUBEKLSQSW-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 767.07, ALogP 5.24, HBA 9, HBD 4, PSA 147.05, QED 0.08
Compound (SMILES): C#CC[C@H](N)C(=O)O
InChIKey: DGYHPLMPMRKMPD-BYPYZUCNSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 113.12, ALogP -0.58, HBA 2, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NS(C)(=O)=O)C(C)C
InChIKey: MYFOCTHUUISVJA-ZZTWKDBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 709.99, ALogP 4.56, HBA 8, HBD 3, PSA 143.5, QED 0.16
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCc1ccccn1)C(C)C
InChIKey: SECKIHGGZQDWLE-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 781.05, ALogP 6.38, HBA 9, HBD 3, PSA 148.55, QED 0.11
Compound (SMILES): CCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCC(=O)O)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: IJOSJBQROXKMOT-VSGBNLITSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 521.52, ALogP 3.87, HBA 8, HBD 2, PSA 123.99, QED 0.41
Compound (SMILES): N[C@H](CCl)C(=O)O
InChIKey: ASBJGPTTYPEMLP-UWTATZPHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 123.54, ALogP -0.36, HBA 2, HBD 2, PSA 63.32, QED 0.49
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCCN(C)C)C(C)C
InChIKey: OKGWEDTXLAFHHQ-MQDBWYGVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 761.06, ALogP 5.69, HBA 9, HBD 3, PSA 138.9, QED 0.09
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccccc2)C3=O)CC1
InChIKey: HGFLDVQTDYSNRS-BOPFTXTBSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin A activated Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 351.4, ALogP 3.52, HBA 5, HBD 2, PSA 70, QED 0.81
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: WZIILWAZGXRRFZ-OBNAOPLASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration for intracellular cAMP accumulation in L-cells expressing Melanocortin 1 receptor
Measurement: EC50 = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 1095.28
Compound (SMILES): CN1CCN(c2cc(-c3ccccn3)nc3ccccc23)CC1
InChIKey: XYSNLULENDDWAK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.4, ALogP 3.05, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): O=C(N[C@H]1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1
InChIKey: WKJDXKWFGJWGAS-XMMPIXPASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]Cholecystokinin-8 (125I-CCK-8) binding to Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 438.46, ALogP 3.8, HBA 3, HBD 2, PSA 77.56, QED 0.51
Compound (SMILES): CC(C)Nc1nc2sccc2c(=O)o1
InChIKey: MSGVUZLZWOKYJX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Negative logarithm of steady state constant Ki for enzyme-inhibitor complex Human Leukocyte Elastase inhibition
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 210.26, ALogP 2.07, HBA 5, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): Cc1sc2nc(NC(C)C)oc(=O)c2c1C
InChIKey: MJQHQQKZXCQQQS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Negative logarithm of steady state constant Ki for enzyme-inhibitor complex Human Leukocyte Elastase inhibition
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 238.31, ALogP 2.69, HBA 5, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): CCOC(=O)c1[nH]c(C=O)c(C(=O)OCC)c1C
InChIKey: WPKKEQCPXUTCDZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 253.25, ALogP 1.49, HBA 5, HBD 1, PSA 85.46, QED 0.63
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccccc2Cl)C3=O)CC1
InChIKey: BXCQAEHFWJFGAT-YVLHZVERSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin A activated Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.85, ALogP 4.18, HBA 5, HBD 2, PSA 70, QED 0.76
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccc(S(N)(=O)=O)cc2)C3=O)CC1
InChIKey: GOWOIXBMOFKIQJ-YVLHZVERSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin A activated Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 430.48, ALogP 2.17, HBA 7, HBD 3, PSA 130.16, QED 0.64
Compound (SMILES): C=CCN1CCN(/C(=N\c2ccccc2Cl)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: JQSHOKDBXPSCMM-PNHLSOANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 439, ALogP 4.7, HBA 3, HBD 0, PSA 39.15, QED 0.36
Compound (SMILES): C=CCN1CCN(/C(=N\c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: MGYOMHQXYCGMCP-LCUIJRPUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 404.56, ALogP 4.05, HBA 3, HBD 0, PSA 39.15, QED 0.4
Compound (SMILES): CCCN1CCN(/C(=N\c2cccc(Cl)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: XBHQEKCYPMBRCT-PNHLSOANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 441.02, ALogP 4.93, HBA 3, HBD 0, PSA 39.15, QED 0.45
Compound (SMILES): CSc1cccc(NC(=O)NC2N=C(c3ccccc3F)c3cccc(C)c3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1
InChIKey: QNMTZUPOXOWWHH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]Cholecystokinin-8 (125I-CCK-8) binding to Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 613.76, ALogP 5.84, HBA 5, HBD 2, PSA 94.11, QED 0.34
Compound (SMILES): CC(C)Nc1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: LPEJWKTWRFIRAS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Negative logarithm of steady state constant Ki for enzyme-inhibitor complex Human Leukocyte Elastase inhibition
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 264.35, ALogP 2.95, HBA 5, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIKey: QAANZVLFRHSOOU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.02, ALogP 5.55, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): COC(=O)CSc1nc2sc(C)c(C)c2c(=O)o1
InChIKey: TZWXOUDLZLPWIP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Negative logarithm of steady state constant Ki for enzyme-inhibitor complex Human Leukocyte Elastase inhibition
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 285.35, ALogP 2.13, HBA 7, HBD 0, PSA 69.4, QED 0.64
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](O)/C=C/C1C2CCC(O2)C1C/C=C\CCCC(=O)O
InChIKey: VGRCPALIWBYEPM-DNAHJEAESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonistic activity against Thromboxane A2 receptor in guinea pig trachea in the presence of 11,9-epoxymethano-PGH2
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 384.52, ALogP 4.7, HBA 3, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCN1CCOCC1)C(C)C
InChIKey: WHSOTIMNSQAVOJ-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 789.07, ALogP 5.07, HBA 10, HBD 3, PSA 148.13, QED 0.13
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCN1CCCC1)C(C)C
InChIKey: JPETZYJYAGYUKG-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 773.07, ALogP 5.84, HBA 9, HBD 3, PSA 138.9, QED 0.12
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCN(C)C)C(C)C
InChIKey: ZWBSQWCLSYAPRE-LQWITFIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 747.03, ALogP 5.3, HBA 9, HBD 3, PSA 138.9, QED 0.13
Compound (SMILES): C[C@@](O)(CBr)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: QDSWNDMHSBZXKX-SNVBAGLBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against human androgen receptor (hAR) in competitive binding assay
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 371.11, ALogP 2.7, HBA 4, HBD 2, PSA 92.47, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2Cl)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: CWVBENBIHGETOF-PNOGMODKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.06, ALogP 5.72, HBA 3, HBD 0, PSA 39.15, QED 0.32
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: SLVGJAXBPPQVGI-HYOGKJQXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.62, ALogP 5.06, HBA 3, HBD 0, PSA 39.15, QED 0.37
Compound (SMILES): CN(c1nc2sc3c(c2c(=O)o1)CCCC3)C1CCCCC1
InChIKey: SDJVPSXWVCIHOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity AChE from Electrophorus electricus using ATCh substrate and DTNB by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.44, ALogP 3.9, HBA 5, HBD 0, PSA 46.34, QED 0.84
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CN(c3ccccc3)C2=O)cc1
InChIKey: FJBKKMJBVLOMRG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Biochemical index for Prostaglandin G/H synthase 1 measured as, thromboxane 2 (TXB2) levels following blood coagulation
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 419.5, ALogP 4.06, HBA 4, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)N(c3ccc(C(F)(F)F)cc3)C2)cc1
InChIKey: TVBSMSWWIVWXMI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Biochemical index for Prostaglandin G/H synthase 1 measured as, thromboxane 2 (TXB2) levels following blood coagulation
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 475.46, ALogP 5.21, HBA 3, HBD 0, PSA 54.45, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1ccc(F)cc1Cl
InChIKey: PINVZEORCGWDCB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of P[3H]-AVP from isolated rat kidney medullary V2 receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 460.9, ALogP 5.14, HBA 4, HBD 1, PSA 67.23, QED 0.46
Compound (SMILES): CCN1CCN(/C(=N\c2cc(Cl)cc(Cl)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: FLFSGXZPYXUMND-VYIQYICTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.44, ALogP 5.19, HBA 3, HBD 0, PSA 39.15, QED 0.44
Compound (SMILES): CCN1CCN(/C(=N\c2cccc(F)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: MCDUSQKPJLLQII-RWEWTDSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.54, ALogP 4.02, HBA 3, HBD 0, PSA 39.15, QED 0.53
Compound (SMILES): CCc1cnc2n1-c1cccnc1N(CC)c1ncccc1-2
InChIKey: DQULFSKIWUXDKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rN.dN template primer
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 291.36, ALogP 3.36, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): Cc1c(NC2=NCCN2)ccc2c1NCCO2
InChIKey: OSJZLDGTMVBIRV-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Compound was tested in vitro for binding affinity against Alpha-2B adrenergic receptor from cloned rat RNG receptor transfected into Chinese hamster ovary (CHO) cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 232.29, ALogP 1.17, HBA 5, HBD 3, PSA 57.68, QED 0.68
Compound (SMILES): Cc1c(NC2=NCCN2)ccc2c1NCCN2
InChIKey: PGOVKWAJCVAZNG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Compound was tested in vitro for binding affinity against Alpha-2B adrenergic receptor from cloned rat RNG receptor transfected into Chinese hamster ovary (CHO) cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 231.3, ALogP 1.2, HBA 5, HBD 4, PSA 60.48, QED 0.59
Compound (SMILES): Cc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(C(=O)O)c1)N=C2c1ccccc1F
InChIKey: XMPJUBVBMBXTLP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]Cholecystokinin-8 (125I-CCK-8) binding to Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 611.67, ALogP 4.81, HBA 5, HBD 3, PSA 131.41, QED 0.37
Compound (SMILES): CCN(CC)c1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: GAVMVZGYWKPDIT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Negative logarithm of steady state constant Ki for enzyme-inhibitor complex Human Leukocyte Elastase inhibition
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 278.38, ALogP 2.97, HBA 5, HBD 0, PSA 46.34, QED 0.87
Compound (SMILES): O=c1oc(N2CCOCC2)nc2sc3c(c12)CCCC3
InChIKey: FRGCETJLAGVOTJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity AChE from Electrophorus electricus using ATCh substrate and DTNB by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.36, ALogP 1.96, HBA 6, HBD 0, PSA 55.57, QED 0.8
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1ccccc1Cl
InChIKey: LSFMDGXVQLKPEY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of P[3H]-AVP from isolated rat kidney medullary V2 receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 442.91, ALogP 5, HBA 4, HBD 1, PSA 67.23, QED 0.49
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN(C)C)C(C)C
InChIKey: FPVMIRFHYRNNDJ-LQWITFIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 731.03, ALogP 4.94, HBA 8, HBD 3, PSA 129.67, QED 0.14
Compound (SMILES): COc1ccc(N2CC(c3ccc(S(C)(=O)=O)cc3)=C(c3ccc(F)cc3)C2=O)cc1
InChIKey: BPEWTNBEERMQHK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Biochemical index for Prostaglandin G/H synthase 1 measured as, thromboxane 2 (TXB2) levels following blood coagulation
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 437.49, ALogP 4.2, HBA 4, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): Cc1ccc(N2CC(c3ccc(S(C)(=O)=O)cc3)=C(c3ccc(F)cc3)C2=O)cc1
InChIKey: LEZMCPKCMGTGPE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Biochemical index for Prostaglandin G/H synthase 1 measured as, thromboxane 2 (TXB2) levels following blood coagulation
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 421.49, ALogP 4.5, HBA 3, HBD 0, PSA 54.45, QED 0.62
Compound (SMILES): COC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: PERIEXQXFGPQDM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.12, ALogP 2.89, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3ccc(CN(C)C)n3Cc3ccccc32)cn1
InChIKey: ZYEZQNYEPMBWQN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of P[3H]-AVP from isolated rat kidney medullary V2 receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 497.57, ALogP 4.85, HBA 5, HBD 1, PSA 70.47, QED 0.43
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CN(c3cccc(F)c3)C2=O)cc1
InChIKey: SROFZMVMGQCTHO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Biochemical index for Prostaglandin G/H synthase 1 measured as, thromboxane 2 (TXB2) levels following blood coagulation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.49, ALogP 4.2, HBA 4, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): C=CCN1CCN(/C(=N\c2cccc(Cl)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: MRFKVGHVIGJPBL-PNHLSOANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439, ALogP 4.7, HBA 3, HBD 0, PSA 39.15, QED 0.36
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2cccc(C(=N)N)c2)nc1Oc1cccc(C(=N)N)c1
InChIKey: YZZGIFYOGPXJKP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.46, ALogP 2.94, HBA 6, HBD 4, PSA 151.4, QED 0.34
Compound (SMILES): CC(C)c1cccc(=O)c(O)c1
InChIKey: FUWUEFKEXZQKKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 90600 nM (pChEMBL 4.039999961853027)
Descriptors: MW 164.2, ALogP 1.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCN(C)C)C(C)C
InChIKey: HCDCGGXJNMULQU-MQDBWYGVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 744.07, ALogP 4.9, HBA 8, HBD 4, PSA 132.47, QED 0.09
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCc1ccccn1)C(C)C
InChIKey: DELYTNJVWONZIF-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 765.05, ALogP 6.02, HBA 8, HBD 3, PSA 139.32, QED 0.12
Compound (SMILES): CC(=O)c1cccc(NC(=O)NC2N=C(c3ccccc3F)c3cccc(C)c3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1
InChIKey: OCIIBGXRAWSERP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]Cholecystokinin-8 (125I-CCK-8) binding to Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 609.7, ALogP 5.32, HBA 5, HBD 2, PSA 111.18, QED 0.37
Compound (SMILES): COc1cccc(NC(=O)NC2N=C(c3ccccc3F)c3cccc(C)c3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1
InChIKey: WYPZADNCYPCBEP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]Cholecystokinin-8 (125I-CCK-8) binding to Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 597.69, ALogP 5.12, HBA 5, HBD 2, PSA 103.34, QED 0.41
Compound (SMILES): COc1ccccc1N1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(F)cc2)C1=O
InChIKey: YNJHCNYGWCDCLK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Biochemical index for Prostaglandin G/H synthase 1 measured as, thromboxane 2 (TXB2) levels following blood coagulation
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.49, ALogP 4.2, HBA 4, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): Cc1c(F)cccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1
InChIKey: MYLORHMOQIOMFF-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of P[3H]-AVP from isolated rat kidney medullary V2 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 440.48, ALogP 4.79, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)N(c3ccccc3F)C2)cc1
InChIKey: XIPWEBQITIJTCZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Biochemical index for Prostaglandin G/H synthase 1 measured as, thromboxane 2 (TXB2) levels following blood coagulation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.46, ALogP 4.33, HBA 3, HBD 0, PSA 54.45, QED 0.63
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OCCN1CCOCC1
InChIKey: HZHLNASPNLYDJK-XYPUQJIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 784.01, ALogP 3.86, HBA 10, HBD 6, PSA 196.24, QED 0.12
Compound (SMILES): CNC(=O)c1ccc(Oc2cccc(C(=N)N)c2)nc1Oc1cccc(C(=N)N)c1
InChIKey: KYFGCOJIFAOPLH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.43, ALogP 2.59, HBA 6, HBD 5, PSA 160.19, QED 0.3
Compound (SMILES): CCCN1CCN(/C(=N\c2ccccc2Cl)c2ccc(C(=O)OC)cc2)CC1
InChIKey: XEPUWFHCXSBGLR-FLFQWRMESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 399.92, ALogP 4.23, HBA 4, HBD 0, PSA 45.14, QED 0.43
Compound (SMILES): CCCN(CCC)C(=O)c1ccc(/C(=N/c2ccccc2OC)N2CCN(CC)CC2)cc1
InChIKey: DUBXSCIWZMLHRU-SGEDCAFJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 450.63, ALogP 4.67, HBA 4, HBD 0, PSA 48.38, QED 0.41
Compound (SMILES): CCN1CCN(/C(=N\c2cccc(Br)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: RPGCUZZLYYRDRU-RWEWTDSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 471.44, ALogP 4.65, HBA 3, HBD 0, PSA 39.15, QED 0.46
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2C(F)(F)F)N2CCN(CCc3ccccc3)CC2)cc1
InChIKey: MFBRLBRAUDQILR-MJPNWULPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 536.64, ALogP 6.13, HBA 3, HBD 0, PSA 39.15, QED 0.26
Compound (SMILES): Cc1sc2nc(SCc3ccccc3)oc(=O)c2c1C
InChIKey: RXNVZSYCKFARRV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Negative logarithm of steady state constant Ki for enzyme-inhibitor complex Human Leukocyte Elastase inhibition
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 303.41, ALogP 4.16, HBA 5, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): CCSc1nc2sc(C)c(C)c2c(=O)o1
InChIKey: KAMWWWFNGJUCBD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Negative logarithm of steady state constant Ki for enzyme-inhibitor complex Human Leukocyte Elastase inhibition
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 241.34, ALogP 2.98, HBA 5, HBD 0, PSA 43.1, QED 0.76
Compound (SMILES): CCN1CCN(/C(=N\c2cccc(Cl)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: LWYWJYRQGCBYQM-RWEWTDSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.99, ALogP 4.54, HBA 3, HBD 0, PSA 39.15, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C[C@@H](N1CCN(c3cccc4c3OCCO4)CC1)[C@@H]2O
InChIKey: GMBUBVLUQFAQMU-TZIWHRDSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 382.46, ALogP 2.25, HBA 6, HBD 1, PSA 54.4, QED 0.88
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=N/c2ccc(Cl)cc2)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: LZMYCVJZKQEEQL-PNOGMODKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.06, ALogP 5.72, HBA 3, HBD 0, PSA 39.15, QED 0.32
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2C(F)(F)F)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UNVBWOKBSBOLIZ-BFYITVNDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 522.62, ALogP 6.08, HBA 3, HBD 0, PSA 39.15, QED 0.28
Compound (SMILES): CCN1CCN(/C(=N\c2ccccc2F)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: ZPQRVMICYXVLOQ-RWEWTDSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.54, ALogP 4.02, HBA 3, HBD 0, PSA 39.15, QED 0.53
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(C(N)=O)c(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: AHGDYLUQZBUCBX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 390.4, ALogP 2.33, HBA 6, HBD 5, PSA 174.18, QED 0.31
Compound (SMILES): CCN1c2ncccc2-c2nccn2-c2cccnc21
InChIKey: RVHSEJPAUOEVKQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rN.dN template primer
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 263.3, ALogP 2.8, HBA 5, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O
InChIKey: GGXKWVWZWMLJEH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.34, ALogP 0.54, HBA 9, HBD 1, PSA 122.22, QED 0.73
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2)N2CCN(CCc3cccs3)CC2)cc1
InChIKey: OWKANIJRHGBPCD-OHYPFYFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.67, ALogP 5.17, HBA 4, HBD 0, PSA 39.15, QED 0.33
Compound (SMILES): O=C(CCc1ccccc1)Nc1cc(Cl)ccc1O
InChIKey: AJSKEIYPIXTFDQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.74, ALogP 3.62, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CCCOc1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: VGEBRMFVWWHQOR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Negative logarithm of steady state constant Ki for enzyme-inhibitor complex Human Leukocyte Elastase inhibition
Measurement: Ki = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 265.33, ALogP 2.92, HBA 5, HBD 0, PSA 52.33, QED 0.86
Compound (SMILES): CC(C)COc1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: YBYXQZXKFJGUMQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Negative logarithm of steady state constant Ki for enzyme-inhibitor complex Human Leukocyte Elastase inhibition
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 279.36, ALogP 3.16, HBA 5, HBD 0, PSA 52.33, QED 0.87
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCn1ccnc1)C(C)C
InChIKey: XWSBOUOBYONKBH-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 768.05, ALogP 5.67, HBA 9, HBD 3, PSA 144.25, QED 0.09
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)N(C)CCCN(C)C)C(C)C
InChIKey: GAWOKIFOPPOCJK-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 759.09, ALogP 5.67, HBA 8, HBD 2, PSA 120.88, QED 0.13
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC[N+](C)(C)[O-])C(C)C
InChIKey: NLBHKBLYIITFAY-MQDBWYGVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 761.06, ALogP 5.34, HBA 8, HBD 3, PSA 149.49, QED 0.06
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCN(C)C)C(C)C
InChIKey: FKGBRWKDSBETMV-MQDBWYGVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 745.06, ALogP 5.33, HBA 8, HBD 3, PSA 129.67, QED 0.1
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(C(F)(F)F)c(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: KZMJCQZBMNVBKC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 415.38, ALogP 4.25, HBA 5, HBD 4, PSA 131.09, QED 0.35
Compound (SMILES): c1ccc2c(c1)CC(N1CCN(c3cccc4c3OCCO4)CC1)C2
InChIKey: QJPPEMXOOWNICQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 336.44, ALogP 2.75, HBA 4, HBD 0, PSA 24.94, QED 0.84
Compound (SMILES): C[C@H](Oc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1)C(C)(C)O
InChIKey: ZFUXYBWWXNLJPZ-NSHDSACASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in CHO whole cell assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 403.42, ALogP 3.71, HBA 5, HBD 1, PSA 76.49, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: XSKHBVUTYWENGE-VPJFHMJASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity against [3H]- U-69593 labeled kappa1 opioid receptor in guinea-pig brain homogenate.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 517.58, ALogP 3.06, HBA 7, HBD 3, PSA 125.17, QED 0.31
Compound (SMILES): C[C@]1(O)CCC[C@H]1Oc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: DSBGPMMJJYTHSP-AEFFLSMTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in CHO whole cell assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 415.43, ALogP 3.85, HBA 5, HBD 1, PSA 76.49, QED 0.82
Compound (SMILES): CCC(O)(CC)[C@H](C)Oc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: FTOCEOATMKZMBD-ZDUSSCGKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in CHO whole cell assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 431.48, ALogP 4.49, HBA 5, HBD 1, PSA 76.49, QED 0.7
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C(C)CCC4C)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: CERGKSWDFXQEKG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 656.94, ALogP 7.66, HBA 4, HBD 3, PSA 94.3, QED 0.13
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCCC4)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: VYKQSRLLIVRENL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 628.88, ALogP 6.88, HBA 4, HBD 3, PSA 94.3, QED 0.14
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2OCC2(O)CCCC2)cc1
InChIKey: BQJIFVOOSUPULW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in CHO whole cell assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 415.43, ALogP 3.85, HBA 5, HBD 1, PSA 76.49, QED 0.8
Compound (SMILES): COc1cccc2c1CC1(C2)C[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C(O5)C1=O
InChIKey: CYGKSTHZZXBEKA-ZYRCJVDNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: The compound tested for agonistic activity against Opioid receptor kappa 1 using [3H]U-69,594 as the radioligand.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 473.57, ALogP 2.93, HBA 6, HBD 2, PSA 79.23, QED 0.71
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(CC(C)C)CC(C)C)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: RSXMNAPNQCNNIM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 552.81, ALogP 7.76, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(CC(C)C)CC(C)C)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: YNTAWPKJBIRESB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 552.81, ALogP 7.76, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): O=C(N/N=C/c1ccccc1O)C(=O)N/N=C/c1ccccc1O
InChIKey: PUMOTLVCXKMSQH-BEQMOXJMSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against cloned Dihydrofolate reductase (cDHFR)
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 326.31, ALogP 0.7, HBA 6, HBD 4, PSA 123.38, QED 0.37
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)NC4CC4)cc3c2OCCC2CCCCN2)c1
InChIKey: GTZRWABUMPGTQA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Compound was evaluated for its antagonism in rat primary pituitary cell assay (rLH)
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 509.05, ALogP 6.07, HBA 5, HBD 4, PSA 95.51, QED 0.31
Compound (SMILES): Cc1ccc(/C=C/C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5C3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: JZKZQHCZPOYVJT-GPBMLUTFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity against [3H]- U-69593 labeled kappa1 opioid receptor in guinea-pig brain homogenate.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 486.61, ALogP 3.46, HBA 5, HBD 3, PSA 82.03, QED 0.56
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: QYZPDCGWIJYZMN-ZBFHGGJFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 379.46, ALogP 1.03, HBA 5, HBD 4, PSA 116.76, QED 0.36
Compound (SMILES): COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIKey: HBNPJJILLOYFJU-VMPREFPWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human cytochrome P450 3A4
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 495.64, ALogP 5.27, HBA 5, HBD 1, PSA 67.45, QED 0.37