lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)cc1C
InChIKey: VCSQVKQFGYRGEH-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): O=C(O)c1sccc1S(=O)(=O)n1ccc2cc(Br)ccc21
InChIKey: ZYGWKDDRPATRQB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: In vitro inhibitory concentration against heart and muscle fatty acid binding protein(H-FABP)
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 386.25, ALogP 3.4, HBA 5, HBD 1, PSA 76.37, QED 0.75
Compound (SMILES): O=C1Nc2c(Cl)cc(-c3ccccc3)cc2C2(CCCCC2)N1
InChIKey: OFWGHMAISKOSQV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 326.83, ALogP 5.3, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: XWZYWFHHLWISBR-SLFFLAALSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 515.61, ALogP 0.55, HBA 6, HBD 5, PSA 156.94, QED 0.19
Compound (SMILES): O=C(NC1CN(c2ccncc2)C1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIKey: OVIAMVWKKVORLD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.99, ALogP 5.07, HBA 7, HBD 1, PSA 76.19, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3C(C(=O)NO)CCN3C)cc2)c2ccccc2n1
InChIKey: QPQUYVHWOXJEPM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 469.56, ALogP 2.72, HBA 7, HBD 2, PSA 108.83, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)Nc2cccc(C)c2)CC1
InChIKey: FENSXJYDPMBEKM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability to inhibit [3H]6b binding to human Dopamine receptor D4.4
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 339.44, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CN(C)COc1ccc(-c2cc(-c3ccc(F)cc3)on2)cc1
InChIKey: OCSBAOOQUDGZGV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of interleukin-8 induced elastase release from human neutrophils
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.34, ALogP 4.05, HBA 4, HBD 0, PSA 38.5, QED 0.67
Compound (SMILES): NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O
InChIKey: GDYZJBDAHGMIIH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Concentration required to inhibit [125I]-IL-8 binding towards C-X-C chemokine receptor type 1 of human expressed in CHO cells
Measurement: IC50 = 1366 nM (pChEMBL 5.869999885559082)
Descriptors: MW 420.67, ALogP 3.1, HBA 4, HBD 4, PSA 121.52, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ccc(Cc4ccccc4)cc3)CC2)c1
InChIKey: CHJYPPWGALSSOA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability to inhibit [3H]6b binding to human Dopamine receptor D4.4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.54, ALogP 4.35, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCO3)cc2)c2ccccc2n1
InChIKey: LCIIHDPWZSSNGB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 470.55, ALogP 3.34, HBA 7, HBD 2, PSA 114.82, QED 0.38
Compound (SMILES): COc1cccc(N2CCN(CC(=O)Nc3cccc(C)c3)CC2)c1
InChIKey: NPFOWGQVCMDCCC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability to inhibit [3H]6b binding to human Dopamine receptor D4.4
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 339.44, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O
InChIKey: VFIHSHQEJFZETC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Concentration required to inhibit [125I]-IL-8 binding towards C-X-C chemokine receptor type 1 of human expressed in CHO cells
Measurement: IC50 = 4317 nM (pChEMBL 5.369999885559082)
Descriptors: MW 448.73, ALogP 3.7, HBA 4, HBD 3, PSA 98.74, QED 0.62
Compound (SMILES): Oc1nc2cc3c(cc2c2c1[C@@H](N1CCC(Cc4cc(F)ccc4F)CC1)CCC2)OCO3
InChIKey: WZAAINJXNTVCFT-QFIPXVFZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity against human- serotonin reuptake transmitter using [3H]-citalopram as a radioligand
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 452.5, ALogP 5.28, HBA 5, HBD 1, PSA 54.82, QED 0.59
Compound (SMILES): O=C(O)CCCC/C=C\C[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@@H](O)COc1ccccc1
InChIKey: OKNROEDYSYFECH-QWUBNDRBSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells
Measurement: EC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 390.48, ALogP 2.95, HBA 5, HBD 3, PSA 96.22, QED 0.38
Compound (SMILES): O=C(O)CCCC/C=C\C[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@H](O)COc1ccccc1
InChIKey: OKNROEDYSYFECH-NUPPDMPBSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells
Measurement: EC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 390.48, ALogP 2.95, HBA 5, HBD 3, PSA 96.22, QED 0.38
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1ccccc1
InChIKey: PVYYZQCNBRLRAV-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 250.37, ALogP 1.48, HBA 3, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ccc(-c4ccccc4)cc3)CC2)c1
InChIKey: DULALBWPOFGOBM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability to inhibit [3H]6b binding to human Dopamine receptor D4.4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 4.42, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: ZFHFDLWCYZLOQK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability to inhibit [3H]6b binding to human Dopamine receptor D4.4
Measurement: Ki = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 327.4, ALogP 2.89, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ccncc3)CC2)c1
InChIKey: JVUKJJSDYTTXPN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability to inhibit [3H]6b binding to human Dopamine receptor D4.4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 2.15, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: ZAARMHXLYCHRAK-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.41, ALogP 4.55, HBA 2, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): COc1ccc(CNc2nc(O)cc(C(F)(F)F)n2)cc1
InChIKey: HDKDRAJALDYVKQ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: In vitro inhibitory concentration against H-FABP (human-heart and muscle fatty acid binding protein)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.25, ALogP 2.82, HBA 5, HBD 2, PSA 67.27, QED 0.91
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(C(=O)O)c3cc(OC)ccc32)cc1
InChIKey: FFDFWESIOXOETM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity for mouse Prostanoid EP2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.43, ALogP 4.52, HBA 5, HBD 1, PSA 77.76, QED 0.61
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CCC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: UXCQDNMQHAPVFF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Binding affinity for mouse Prostanoid DP receptor
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 409.48, ALogP 4.84, HBA 5, HBD 1, PSA 77.76, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2C)c1
InChIKey: BOBGABAXWFYHQX-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): CCc1cc(-c2cccc(N)n2)c(OC)cc1CCN(C)C
InChIKey: RVILXWOEUIULFQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase in human
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 299.42, ALogP 3.01, HBA 4, HBD 1, PSA 51.38, QED 0.89
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)c1
InChIKey: CBHIBSGFEWJCSB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: In vitro inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 79900 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 440.98, ALogP 4.59, HBA 3, HBD 3, PSA 73.47, QED 0.64
Compound (SMILES): COc1cc(-c2cccc(N)n2)c(OC)cc1CCCN(C)C
InChIKey: WXBAABJMRSIIEF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase in human
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 315.42, ALogP 2.84, HBA 5, HBD 1, PSA 60.61, QED 0.85
Compound (SMILES): CCCCOc1ccccc1C(=O)n1c(C)c(CC(=O)O)c2cc(OC)ccc21
InChIKey: YRYWUFDCDFYVLK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity for mouse Prostanoid EP2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 4.45, HBA 5, HBD 1, PSA 77.76, QED 0.57
Compound (SMILES): CN1CCN(C(=O)c2ccccc2-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)CC1
InChIKey: IVQMDLMXSIXCRU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: In vitro inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 92000 nM (pChEMBL 4.035999774932861)
Descriptors: MW 452.99, ALogP 4.69, HBA 3, HBD 2, PSA 64.68, QED 0.69
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3cc(-c4ccc(Cl)cc4)no3)cc2)CC1
InChIKey: WRLPTHURJDGIBU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of interleukin-8 induced elastase release from human neutrophils
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 411.93, ALogP 4.68, HBA 5, HBD 0, PSA 41.74, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ccc(C(c4ccccc4)c4ccccc4)cc3)CC2)c1
InChIKey: NZNYRZNCHUMSCE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability to inhibit [3H]6b binding to human Dopamine receptor D4.4
Measurement: Ki = 174.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 475.64, ALogP 5.94, HBA 3, HBD 1, PSA 35.58, QED 0.34
Compound (SMILES): COc1ccc(CSc2nc(O)cc(C(F)(F)F)n2)cc1
InChIKey: CNCRMWAVZITOLY-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: In vitro inhibitory concentration against H-FABP (human-heart and muscle fatty acid binding protein)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 316.3, ALogP 3.5, HBA 5, HBD 1, PSA 55.24, QED 0.69
Compound (SMILES): CCc1cc(-c2cccc(N)n2)c(OC)cc1OCCN(C)C
InChIKey: BKULSIOVOCWIBT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase in human
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 315.42, ALogP 2.84, HBA 5, HBD 1, PSA 60.61, QED 0.85
Compound (SMILES): O=C(O)c1cccc(N2C(=O)/C(=C/c3ccccc3)SC2=S)c1
InChIKey: ZXNFVGYFPHSNJJ-ZROIWOOFSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory concentration against VH1-related (VHR) phosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.41, ALogP 3.79, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): CCc1cc(-c2cccc(N)n2)c(OC)cc1CN(C)C
InChIKey: PUBVCUKUEHJWSF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase in human
Measurement: IC50 = 8833 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.39, ALogP 2.96, HBA 4, HBD 1, PSA 51.38, QED 0.92
Compound (SMILES): COc1cc(-c2cccc(N)n2)c(OC)cc1CCN(C)C
InChIKey: XARIJFUHUMRETD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase in human
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 301.39, ALogP 2.45, HBA 5, HBD 1, PSA 60.61, QED 0.89
Compound (SMILES): CCCCOc1ccc(C(=O)n2cc(C(=O)O)c3cc(OC)ccc32)cc1
InChIKey: QUCIHCZTHDGJSY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity for mouse Prostanoid EP2 receptor
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.4, ALogP 4.22, HBA 5, HBD 1, PSA 77.76, QED 0.63
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(CCC)c(C(=O)O)c3cc(OC)ccc32)cc1
InChIKey: MREIXXPWQSBOAX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity for mouse Prostanoid EP2 receptor
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 409.48, ALogP 5.17, HBA 5, HBD 1, PSA 77.76, QED 0.49
Compound (SMILES): O=C1Nc2c(Cl)cc(-c3ccc(C(=O)O)cc3)cc2C2(CCCCC2)N1
InChIKey: ZOSTZZLCBBHOHV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: In vitro inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 370.84, ALogP 5, HBA 2, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)cc1
InChIKey: JSHWMJVMONRVOW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: In vitro inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 440.98, ALogP 4.59, HBA 3, HBD 3, PSA 73.47, QED 0.64
Compound (SMILES): O=C1Nc2c(Cl)cc(-c3cccc(C(=O)O)c3)cc2C2(CCCCC2)N1
InChIKey: FXUFWAVOAYRFKB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: In vitro inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 370.84, ALogP 5, HBA 2, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): O=C(O)c1ccc(N2C(=O)/C(=C/c3ccccc3)SC2=S)cc1O
InChIKey: VKVSAHNJRYXWEW-ZSOIEALJSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory concentration against VH1-related (VHR) phosphatase
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 357.41, ALogP 3.5, HBA 5, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): CCc1cc(-c2cccc(N)n2)c(OC)cc1CCCN(C)C
InChIKey: OHBPWZQZEYSLSE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase in human
Measurement: IC50 > 7700 nM (pChEMBL 5.113999843597412)
Descriptors: MW 313.45, ALogP 3.4, HBA 4, HBD 1, PSA 51.38, QED 0.85
Compound (SMILES): COc1cc(-c2cccc(N)n2)c(OC)cc1OCCN(C)C
InChIKey: QSCHONIREQULLB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase in human
Measurement: IC50 = 21943 nM (pChEMBL 4.659999847412109)
Descriptors: MW 317.39, ALogP 2.29, HBA 6, HBD 1, PSA 69.84, QED 0.84
Compound (SMILES): CCCCOc1cccc(C(=O)n2c(C)c(CC(=O)O)c3cc(OC)ccc32)c1
InChIKey: CHMGDCFWVDYLGZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity for mouse Prostanoid EP2 receptor
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 395.46, ALogP 4.45, HBA 5, HBD 1, PSA 77.76, QED 0.57
Compound (SMILES): O=C(O)Cn1c2ccccc2c2ccccc21
InChIKey: PBDMLLFEZXXJNE-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 225.25, ALogP 2.88, HBA 2, HBD 1, PSA 42.23, QED 0.73
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: ROFCWYRMFXUFSI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity for mouse Prostanoid EP2 receptor
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 395.46, ALogP 4.45, HBA 5, HBD 1, PSA 77.76, QED 0.57
Compound (SMILES): NC(=O)c1ccc(-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)cc1
InChIKey: WQHMBRVYRFOUDL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: In vitro inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 369.85, ALogP 4.4, HBA 2, HBD 3, PSA 84.22, QED 0.73
Compound (SMILES): O=C(O)CCn1c2ccccc2c2ccccc21
InChIKey: ZAJJJOMMWPVJMH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: In vitro inhibitory concentration against heart and muscle fatty acid binding protein(H-FABP)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 239.27, ALogP 3.27, HBA 2, HBD 1, PSA 42.23, QED 0.76
Compound (SMILES): Oc1cc(C(F)(F)F)nc(Nc2ccccc2)n1
InChIKey: JOHZVKVOKACSTI-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against A-FABP (Adipocyte fatty acid binding protein)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.2, ALogP 2.94, HBA 4, HBD 2, PSA 58.04, QED 0.87
Compound (SMILES): COc1cc(-c2cccc(N)n2)c(OC)cc1CN(C)C
InChIKey: UJRPLBQAXWDUBU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase in human
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 287.36, ALogP 2.41, HBA 5, HBD 1, PSA 60.61, QED 0.91
Compound (SMILES): O=C1Nc2c(Cl)cc(-c3cccnc3)cc2C2(CCCCC2)N1
InChIKey: XAWHAEXSGWDZIC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: In vitro inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 327.82, ALogP 4.7, HBA 2, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCNCC3)cc2)c1
InChIKey: AQPCFTUFFUSBNZ-HSZRJFAPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 3725 nM (pChEMBL 5.429999828338623)
Descriptors: MW 390.53, ALogP 3.53, HBA 4, HBD 2, PSA 68.16, QED 0.71
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3cc(-c4ccc(F)cc4)no3)cc2)CC1
InChIKey: TWMURRWARVODEL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of interleukin-8 induced elastase release from human neutrophils
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 395.48, ALogP 4.16, HBA 5, HBD 0, PSA 41.74, QED 0.56
Compound (SMILES): O=C1Nc2c(Cl)cc(-c3ccncc3)cc2C2(CCCCC2)N1
InChIKey: FMESWXOJQKIMDP-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: In vitro inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.82, ALogP 4.7, HBA 2, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): CC(C)(C)NCC(=O)N1N=CCC1C#N
InChIKey: ZRDXHRIXOKLFJE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidyl peptidase IV
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 208.26, ALogP 0.48, HBA 4, HBD 1, PSA 68.49, QED 0.72
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)n1c2ccccc2c2ccccc21
InChIKey: WVHKYPINALNKJJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 351.38, ALogP 3.73, HBA 4, HBD 1, PSA 76.37, QED 0.61
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cc(Cl)c4c(c3)C3(CCCCC3)NC(=O)N4)cc2)CC1
InChIKey: UNFGOVWIPVJXET-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: In vitro inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 452.99, ALogP 4.69, HBA 3, HBD 2, PSA 64.68, QED 0.69
Compound (SMILES): Cc1c(Br)cc(Br)c(NC(=O)CN2CCN(c3ccc(Br)cc3C#N)CC2)c1Br
InChIKey: YAGRRKYCTXMYMI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability to inhibit [3H]6b binding to human Dopamine receptor D4.4
Measurement: Ki = 113.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 650.01, ALogP 5.68, HBA 4, HBD 1, PSA 59.37, QED 0.46
Compound (SMILES): Cc1ccc(Oc2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)cc1
InChIKey: OUPAYUKAUNZSER-IEBWSBKVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 407.44, ALogP 1.59, HBA 7, HBD 3, PSA 122.16, QED 0.51
Compound (SMILES): CC(C)C[C@H](Nc1cccc(-c2ccc(N3CCNCC3)cc2)c1)C(=O)NCC#N
InChIKey: MIKDFLKJUSAVHP-QHCPKHFHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory concentration against humanized rabbit cathepsin K
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.55, ALogP 3.23, HBA 5, HBD 3, PSA 80.19, QED 0.59
Compound (SMILES): CCC(C)[C@H](NC(=O)CCCCCCCCCCCNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/C(=O)O)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NIAMENBRMBAMLB-CTCDZVCSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding activity towards Human immunodeficiency virus-1 protease
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 820, ALogP 2.09, HBA 8, HBD 8, PSA 268.98, QED 0.03
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-DAXSKMNVSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In vitro inhibitory concentration against human casein kinase 2 (CK2) by using [gamma-33P]-ATP] as radioligand
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 324.14, ALogP 0.07, HBA 4, HBD 4, PSA 112.37, QED 0.51
Compound (SMILES): Cc1ccccc1-c1ccc(S(=O)(=O)[C@@H]2CCOC[C@]2(O)C(=O)NO)cc1
InChIKey: LUTKRKPVCCDDOR-IEBWSBKVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.45, ALogP 1.46, HBA 6, HBD 3, PSA 112.93, QED 0.54
Compound (SMILES): CN(Cc1ccc(Cl)cc1)c1nc(O)cc(C(F)(F)F)n1
InChIKey: VCWSRHGKRAUDNW-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: In vitro inhibitory concentration against H-FABP (human-heart and muscle fatty acid binding protein)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.7, ALogP 3.49, HBA 4, HBD 1, PSA 49.25, QED 0.94
Compound (SMILES): CS(=O)(=O)c1ccc2c(Sc3ccc(F)cc3)c(CO)[nH]c2c1
InChIKey: AFONTALJVCJYHK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 351.42, ALogP 3.35, HBA 4, HBD 2, PSA 70.16, QED 0.76
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CCCCC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: JDNVFYCHZVXLHI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity for mouse Prostanoid EP2 receptor
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 437.54, ALogP 5.62, HBA 5, HBD 1, PSA 77.76, QED 0.39
Compound (SMILES): CN(Cc1ccccc1)c1nc(O)cc(C(F)(F)F)n1
InChIKey: VUMQWHUEVOAWCR-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: In vitro inhibitory concentration against H-FABP (human-heart and muscle fatty acid binding protein)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.25, ALogP 2.84, HBA 4, HBD 1, PSA 49.25, QED 0.94
Compound (SMILES): C#[N+][O-]
InChIKey: UXKUODQYLDZXDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against carbonic anhydrase II
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 43.02, ALogP 0.45, HBA 1, HBD 0, PSA 27.42, QED 0.36
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)cc1
InChIKey: UOSTZGUQPUPGOE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity for mouse Prostanoid EP2 receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 365.43, ALogP 4.44, HBA 4, HBD 1, PSA 68.53, QED 0.63
Compound (SMILES): CN(C)CCCNC(=O)c1cccc(-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)c1
InChIKey: IAPOFRHTBMRGPF-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: In vitro inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 78100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 455, ALogP 4.98, HBA 3, HBD 3, PSA 73.47, QED 0.54
Compound (SMILES): CC(C)C[C@H](Nc1cscc1-c1ccc(N2CCNCC2)cc1)C(=O)NCC#N
InChIKey: VMUVUIMPWWGDDN-FQEVSTJZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human cathepsin S
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 411.58, ALogP 3.29, HBA 6, HBD 3, PSA 80.19, QED 0.58
Compound (SMILES): O=C(O)CCCn1c2ccccc2c2ccccc21
InChIKey: HQAKVYGASUTQHH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 253.3, ALogP 3.66, HBA 2, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): O=C(O)CCCCn1c2ccccc2c2ccccc21
InChIKey: YEPJVQJMLQBLOE-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: In vitro inhibitory concentration against epithelial fatty acid binding protein(E-FABP)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 267.33, ALogP 4.05, HBA 2, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): Oc1cc(C(F)(F)F)nc(NCc2ccc(Cl)cc2)n1
InChIKey: QTBMXECNLFHKRV-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: In vitro inhibitory concentration against H-FABP (human-heart and muscle fatty acid binding protein)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.67, ALogP 3.47, HBA 4, HBD 2, PSA 58.04, QED 0.91
Compound (SMILES): Cc1cc(NC(=O)CN2CCN(c3ccc(Br)cc3C#N)CC2)ccc1Br
InChIKey: XODCREZKVJXLKW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability to inhibit [3H]6b binding to human Dopamine receptor D4.4
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 492.22, ALogP 4.15, HBA 4, HBD 1, PSA 59.37, QED 0.7
Compound (SMILES): C#N
InChIKey: LELOWRISYMNNSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against carbonic anhydrase I
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 27.03, ALogP 0.14, HBA 1, HBD 0, PSA 23.79, QED 0.37
Compound (SMILES): [3H]c1ccc(N2CCN(CC(=O)Nc3c([3H])cc([3H])c(C)c3[3H])CC2)c(C#N)c1
InChIKey: IPAGYDFLTXLPDA-FSTZCBHRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability to inhibit [3H]6b binding to human Dopamine receptor D4.4
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 334.42, ALogP 2.63, HBA 4, HBD 1, PSA 59.37, QED 0.93
Compound (SMILES): Oc1cc(C(F)(F)F)nc(NCc2cccc(Cl)c2)n1
InChIKey: AFYAUOJYFDZXOB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against A-FABP (Adipocyte fatty acid binding protein)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 303.67, ALogP 3.47, HBA 4, HBD 2, PSA 58.04, QED 0.91
Compound (SMILES): CC(C)C[C@H](Nc1ccccc1-c1ccc(N2CCNCC2)cc1)C(=O)NCC#N
InChIKey: WCQPSYKSQVVPTP-QHCPKHFHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against human cathepsin B
Measurement: IC50 = 1812 nM (pChEMBL 5.739999771118164)
Descriptors: MW 405.55, ALogP 3.23, HBA 5, HBD 3, PSA 80.19, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc2c(Sc3ccccc3Cl)c(C#N)[nH]c2c1
InChIKey: PHIZQTIQMIXTJV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 362.86, ALogP 4.25, HBA 4, HBD 1, PSA 73.72, QED 0.76
Compound (SMILES): COc1ccc(Sc2c(C#N)[nH]c3cc(S(C)(=O)=O)ccc23)c(Cl)c1
InChIKey: VCZLGEIZUGWHAL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 392.89, ALogP 4.26, HBA 5, HBD 1, PSA 82.95, QED 0.72
Compound (SMILES): O=C(O)COc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: UMFXVVXAPUQWOC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 324.76, ALogP 3.1, HBA 3, HBD 3, PSA 87.66, QED 0.8
Compound (SMILES): [F-]
InChIKey: KRHYYFGTRYWZRS-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II expressed in Escherichia coli
Measurement: Ki > 300000000 nM (pChEMBL 0.5230000019073486)
Descriptors: MW 19, ALogP -3, HBA 0, HBD 0, PSA 0, QED 0.26
Compound (SMILES): O=C1Nc2c(Cl)ccc(OCc3nn[nH]n3)c2C2(CCCCC2)N1
InChIKey: ORDCDFJDRJJITQ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 348.79, ALogP 2.73, HBA 5, HBD 3, PSA 104.82, QED 0.79
Compound (SMILES): CN1CCN(C(=O)c2cccc(-c3cc(Cl)c4c(c3)C3(CCCCC3)NC(=O)N4)c2)CC1
InChIKey: DSLSJOVOZDIHMA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: In vitro inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 452.99, ALogP 4.69, HBA 3, HBD 2, PSA 64.68, QED 0.69
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\C(C)(C)CO
InChIKey: SIYBWQRWGWUIRN-QINSGFPZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 297.81, ALogP 2.47, HBA 5, HBD 1, PSA 50.41, QED 0.95
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccccc1
InChIKey: IPOAENPREIOHAS-ICFOKQHNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 301.8, ALogP 4.03, HBA 4, HBD 0, PSA 30.18, QED 0.7
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CCCC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: OGNGNXGCXSFDBN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity for mouse Prostanoid EP2 receptor
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 423.51, ALogP 5.23, HBA 5, HBD 1, PSA 77.76, QED 0.45
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)cc1
InChIKey: MSQFNSFSIFBMMM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: In vitro inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 455, ALogP 4.98, HBA 3, HBD 3, PSA 73.47, QED 0.54
Compound (SMILES): CC(C)C[C@H](Nc1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(=O)NCC#N
InChIKey: DNRVBUZMGUEKCJ-QHCPKHFHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against human cathepsin B
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 405.55, ALogP 3.23, HBA 5, HBD 3, PSA 80.19, QED 0.59
Compound (SMILES): CC(C)C[C@H](Nc1cscc1Br)C(=O)NCC#N
InChIKey: KGJLXDHUTKATFA-JTQLQIEISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against human cathepsin B
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 330.25, ALogP 2.98, HBA 4, HBD 2, PSA 64.92, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ccccc3C#N)CC2)c1
InChIKey: IPAGYDFLTXLPDA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability to inhibit [3H]6b binding to human Dopamine receptor D4.4
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 334.42, ALogP 2.63, HBA 4, HBD 1, PSA 59.37, QED 0.93
Compound (SMILES): Cn1nc(-c2ccc(C(N)=O)cc2)s/c1=N\C1CCCCC1
InChIKey: ILHCAAUBKXDWAM-VLGSPTGOSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant PDE7A1 (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate preincubated for 15 mins followed by compound addition and measured after 1 hr by liquid scintillation method
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 316.43, ALogP 2.48, HBA 5, HBD 1, PSA 73.27, QED 0.94
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)CC1
InChIKey: XJRSTLZTWSTPSI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of interleukin-8 induced elastase release from human neutrophils
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.92, ALogP 4.07, HBA 6, HBD 0, PSA 54.63, QED 0.55
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3sccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N1CCCN(C)CC1
InChIKey: UEYPDGNEHOFINV-VWLOTQADSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Effective concentration for human Vasopressin V2 receptor
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 553.8, ALogP 4.68, HBA 5, HBD 1, PSA 59.13, QED 0.56
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N1CCCN(C)CC1
InChIKey: KSNHHKZYKYNBEI-NDEPHWFRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 600.79, ALogP 4.27, HBA 7, HBD 2, PSA 88.98, QED 0.43
Compound (SMILES): NCCNCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: XIQYNRJWSQZLRE-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 575.16, ALogP 2.48, HBA 6, HBD 4, PSA 102.73, QED 0.28
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCCO)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: JZDARCOOPOEMPB-LOYHVIPDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 590.17, ALogP 2.9, HBA 6, HBD 4, PSA 96.94, QED 0.26
Compound (SMILES): O=C(O)c1sccc1S(=O)(=O)n1c2ccccc2c2ccccc21
InChIKey: MSZGQUMLLPVAPJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 357.41, ALogP 3.79, HBA 5, HBD 1, PSA 76.37, QED 0.61
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(C)ccc32)cc1
InChIKey: GKSICVCQOHLSNK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Inhibition of mouse Prostanoid DP receptor
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 379.46, ALogP 4.75, HBA 4, HBD 1, PSA 68.53, QED 0.6
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(O)ccc32)cc1
InChIKey: MKBSAFKTKFOPHL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity for mouse Prostanoid EP2 receptor
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 381.43, ALogP 4.15, HBA 5, HBD 2, PSA 88.76, QED 0.6
Compound (SMILES): O=C1Nc2c(Cl)ccc(OCc3ccc(C(=O)O)o3)c2C2(CCCCC2)N1
InChIKey: VLZBPFMKLZZNRU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 390.82, ALogP 4.5, HBA 4, HBD 3, PSA 100.8, QED 0.71
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1C(=O)c1ccc(F)cc1
InChIKey: DTRRRMIIVDWNKP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 331.37, ALogP 3.25, HBA 3, HBD 1, PSA 67, QED 0.75
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(C(=O)O)c1
InChIKey: ARXGWWJAFSVHBR-VLGSPTGOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 21330 nM (pChEMBL 4.670000076293945)
Descriptors: MW 345.81, ALogP 3.73, HBA 5, HBD 1, PSA 67.48, QED 0.79
Compound (SMILES): CN(Cc1ccccc1)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: JJBDKVDIKZJYDD-VSJLXWSYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 636.24, ALogP 5.06, HBA 5, HBD 2, PSA 67.92, QED 0.26
Compound (SMILES): CN(Cc1cccnc1)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: GJMUDCRPJZKNLL-KKLWWLSJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 637.23, ALogP 4.46, HBA 6, HBD 2, PSA 80.81, QED 0.27
Compound (SMILES): CN(CCc1ccccn1)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: FJWOXGHISFSVOD-VSJLXWSYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 651.26, ALogP 4.5, HBA 6, HBD 2, PSA 80.81, QED 0.25
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCC(N3CCCC3)CC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: QVIOVFPHSRHZBE-LQFQNGICSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 669.31, ALogP 4.49, HBA 6, HBD 2, PSA 71.16, QED 0.35
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCN(c3ccccc3)CC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: QBJUDAFQJAJWAL-FZNHDDJXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 677.29, ALogP 4.75, HBA 6, HBD 2, PSA 71.16, QED 0.27
Compound (SMILES): CN(C)CCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: JQLMJSIJNBRCQZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 337.85, ALogP 3.57, HBA 3, HBD 2, PSA 53.6, QED 0.88
Compound (SMILES): CN(C)CCCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: RYMSZFRCYIQMRX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 351.88, ALogP 3.97, HBA 3, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(-c2noc(O)n2)c1
InChIKey: CLMXVSMJQABXJM-MNDPQUGUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 385.84, ALogP 3.79, HBA 8, HBD 1, PSA 89.33, QED 0.58
Compound (SMILES): Cn1cncc1C(OCc1cn(Cc2cccc(C#N)c2)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: XLADCPZMAAXJBZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Reduced farnesylation of H-ras transformed NIH3T3 cells
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 546.03, ALogP 6, HBA 7, HBD 0, PSA 96.63, QED 0.24
Compound (SMILES): Cc1cccc(COc2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)c1
InChIKey: UBFOQDMFNBRRSY-UYAOXDASSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.47, ALogP 1.37, HBA 7, HBD 3, PSA 122.16, QED 0.48
Compound (SMILES): Cc1ccc(COc2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)cc1
InChIKey: VXZXTODNXJFRKF-UYAOXDASSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 421.47, ALogP 1.37, HBA 7, HBD 3, PSA 122.16, QED 0.48
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccc(O)cc1
InChIKey: JVMJCWANJXNDNJ-ICFOKQHNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 317.8, ALogP 3.74, HBA 5, HBD 1, PSA 50.41, QED 0.78
Compound (SMILES): O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2ccccc2C(F)(F)F)cc1
InChIKey: FNCXJJHZBHAVJZ-IEBWSBKVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 475.44, ALogP 2.08, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): CO[C@]1(C(=O)NO)COCC[C@H]1S(=O)(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: QDUBONLFDSIPOU-UYAOXDASSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 490.36, ALogP 3.03, HBA 7, HBD 2, PSA 111.16, QED 0.45
Compound (SMILES): COc1ccc(Oc2c(C)[nH]c3cc(S(C)(=O)=O)ccc23)cc1
InChIKey: ZEFPPDBVBWXRHW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.39, ALogP 3.68, HBA 4, HBD 1, PSA 68.39, QED 0.79