lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: UOKONIXFLRFLAF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 300.75, ALogP 4.35, HBA 3, HBD 2, PSA 54.12, QED 0.71
Compound (SMILES): COC(=O)c1c(Nc2cccc(F)c2)[nH]c2ccccc12
InChIKey: WFIQERMMRUFIDB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.29, ALogP 3.84, HBA 3, HBD 2, PSA 54.12, QED 0.72
Compound (SMILES): COC(=O)c1c(Nc2cccc(Br)c2)[nH]c2ccccc12
InChIKey: AYBCOOIQFMXKKB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 345.2, ALogP 4.46, HBA 3, HBD 2, PSA 54.12, QED 0.69
Compound (SMILES): COC(=O)c1c(NCc2ccccc2)[nH]c2ccccc12
InChIKey: TWNCELFDSJZJAX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.33, ALogP 3.57, HBA 3, HBD 2, PSA 54.12, QED 0.72
Compound (SMILES): C=CCNc1[nH]c2ccccc2c1C(=O)OC
InChIKey: VXQASYQCVNMSAS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.27, ALogP 2.55, HBA 3, HBD 2, PSA 54.12, QED 0.63
Compound (SMILES): C=CCN(CC=C)c1[nH]c2ccccc2c1C(=O)OC
InChIKey: VOAOXYYRHVDNNJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.33, ALogP 3.13, HBA 3, HBD 1, PSA 45.33, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1
InChIKey: IUTBNPVNYMGSTC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 438.48, ALogP 3.87, HBA 4, HBD 2, PSA 92.34, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3F)cc2)c(F)c1
InChIKey: YIRXVKNEOCVYNQ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 452.5, ALogP 4.18, HBA 4, HBD 2, PSA 92.34, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1
InChIKey: XHDYCXJWQMQSDD-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 436.49, ALogP 3.44, HBA 5, HBD 2, PSA 101.57, QED 0.59
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1
InChIKey: LENLCPSRXVAYBB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 434.51, ALogP 4.04, HBA 4, HBD 2, PSA 92.34, QED 0.61
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: DLYJSXYMPVWHJA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 515, ALogP 2.26, HBA 7, HBD 2, PSA 124.16, QED 0.42
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: OVHCTHHFOHMNFV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 529.02, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): C#CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: WVZOHGLIFIHKRP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 524.99, ALogP 1.88, HBA 7, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(OC)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: HJXIYSAOVDGJOJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 510.58, ALogP 1.62, HBA 8, HBD 2, PSA 133.39, QED 0.4
Compound (SMILES): CC(C)=CN1Cc2c(C#N)ccc3[nH]c(=O)n(c23)C[C@@H]1C
InChIKey: NSVDHKHLZICELM-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 282.35, ALogP 2.33, HBA 4, HBD 1, PSA 64.82, QED 0.87
Compound (SMILES): CC(C)=CN1Cc2c(C#N)ccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: AKWCEBKOJSOHOC-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 298.42, ALogP 3.7, HBA 4, HBD 1, PSA 47.75, QED 0.82
Compound (SMILES): CC(C)=CN1Cc2c(C)ccc3[nH]c(=O)n(c23)C[C@@H]1C
InChIKey: QFUOAWQRTMGCIM-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 271.36, ALogP 2.77, HBA 3, HBD 1, PSA 41.03, QED 0.87
Compound (SMILES): COc1ccc2c3c1[nH]c(=S)n3C[C@H](C)N(C=C(C)C)C2
InChIKey: USDBWKMWTOFZCZ-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 303.43, ALogP 3.84, HBA 4, HBD 1, PSA 33.19, QED 0.86
Compound (SMILES): COc1ccc2c3c1[nH]c(=O)n3C[C@H](C)N(C=C(C)C)C2
InChIKey: HMBQWGCHAFKAFZ-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 287.36, ALogP 2.47, HBA 4, HBD 1, PSA 50.26, QED 0.92
Compound (SMILES): CC(C)=CN1Cc2ccc(Br)c3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: DMBPVUPMAJOKSE-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 352.3, ALogP 4.59, HBA 3, HBD 1, PSA 23.96, QED 0.76
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)c1cccnc1
InChIKey: REGWEYNSZPBUMQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 254.25, ALogP 0.69, HBA 7, HBD 1, PSA 99.58, QED 0.69
Compound (SMILES): COc1ncnc2c1ncn2CC(=O)c1ccccc1
InChIKey: XWDNJJKBPCAOOK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 268.28, ALogP 1.72, HBA 6, HBD 0, PSA 69.9, QED 0.67
Compound (SMILES): COC(=O)c1c(Nc2cccc(Cl)c2)[nH]c2ccc(Cl)cc12
InChIKey: NRNMLYDOXRKTLJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 335.19, ALogP 5, HBA 3, HBD 2, PSA 54.12, QED 0.66
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2ccc(O)cc12
InChIKey: RGZXXPDUSCBZHM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 329.78, ALogP 4.29, HBA 3, HBD 2, PSA 62.32, QED 0.7
Compound (SMILES): CCOC(=O)c1c(Cc2ccccc2Cl)[nH]c2ccc(O)cc12
InChIKey: GFVMKJRSXGOVRH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 329.78, ALogP 4.29, HBA 3, HBD 2, PSA 62.32, QED 0.7
Compound (SMILES): CCOC(=O)c1c(Cc2ccc(Cl)cc2)[nH]c2ccc(O)cc12
InChIKey: NXWYVIXKYGBRNR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 329.78, ALogP 4.29, HBA 3, HBD 2, PSA 62.32, QED 0.7
Compound (SMILES): CCOC(=O)c1c(-c2cccc(Cl)c2)[nH]c2ccc(O)cc12
InChIKey: MBRYHMIRUIFVTJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 315.76, ALogP 4.37, HBA 3, HBD 2, PSA 62.32, QED 0.71
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccc(O)cc12
InChIKey: XIYLZCZAJHMITD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.76, ALogP 4.37, HBA 3, HBD 2, PSA 62.32, QED 0.71
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1
InChIKey: UWGZFWRMRLJZOF-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 450.47, ALogP 3.13, HBA 5, HBD 3, PSA 129.64, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: MHUXYLWVGFPYNI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 464.5, ALogP 3.43, HBA 5, HBD 3, PSA 129.64, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1
InChIKey: OJXRSOGKKOSAOS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 463.51, ALogP 2.79, HBA 5, HBD 3, PSA 121.44, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)c1ccccc1
InChIKey: VMBXKJCIFLCWNO-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 422.92, ALogP 3.94, HBA 4, HBD 2, PSA 92.34, QED 0.63
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(OC)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: YOEBEGRTAQZAOC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 524.6, ALogP 2.01, HBA 8, HBD 2, PSA 133.39, QED 0.38
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(CCc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: LXOGAZPEZNPKKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki = 86.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 508.6, ALogP 1.65, HBA 7, HBD 2, PSA 124.16, QED 0.39
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(CCc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: UOSGXUGKZYRNKU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 522.63, ALogP 2.04, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)[nH]c2c1=O
InChIKey: JKBIJOCWXVYBKY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki = 77.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 403.46, ALogP 1.27, HBA 6, HBD 2, PSA 120.92, QED 0.68
Compound (SMILES): CO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CN)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O.Cl
InChIKey: FHAXACHNHVLUGN-FYNCZBGQSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of GST-tagged human full-length CHK1 expressed in Sf9 cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 482.5, ALogP 2.57, HBA 8, HBD 3, PSA 120.74, QED 0.33
Compound (SMILES): O=C(Cc1ccc(F)cc1)c1ccc(O)cc1O
InChIKey: CXBCJNQNUZOTQH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 246.24, ALogP 2.66, HBA 3, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): CC(C)=CN1Cc2c(C=O)ccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: BWGKXTTXRCYXJQ-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 301.42, ALogP 3.64, HBA 4, HBD 1, PSA 41.03, QED 0.68
Compound (SMILES): CC(C)=CN1Cc2c(I)ccc3[nH]c(=O)n(c23)C[C@@H]1C
InChIKey: YEEUMDHVDOIZHN-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 383.23, ALogP 3.06, HBA 3, HBD 1, PSA 41.03, QED 0.77
Compound (SMILES): CC(C)=CN1Cc2c(I)ccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: QKALTFMJVRCJEX-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 399.3, ALogP 4.43, HBA 3, HBD 1, PSA 23.96, QED 0.57
Compound (SMILES): C#Cc1ccc2[nH]c(=O)n3c2c1CN(C=C(C)C)[C@@H](C)C3
InChIKey: JHZOVRBAACEXKV-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 281.36, ALogP 2.44, HBA 3, HBD 1, PSA 41.03, QED 0.82
Compound (SMILES): C#Cc1ccc2[nH]c(=S)n3c2c1CN(C=C(C)C)[C@@H](C)C3
InChIKey: IIIWVJXRUFDJEN-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 297.43, ALogP 3.81, HBA 3, HBD 1, PSA 23.96, QED 0.64
Compound (SMILES): CSc1ccc2[nH]c(=S)n3c2c1CN(C=C(C)C)[C@@H](C)C3
InChIKey: QJPPUQKBYWSDLP-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 319.5, ALogP 4.55, HBA 4, HBD 1, PSA 23.96, QED 0.65
Compound (SMILES): CCOC(=O)c1c(CCc2cccc(Cl)c2)[nH]c2ccc(O)cc12
InChIKey: ZAVJQZGBRXFURY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 343.81, ALogP 4.49, HBA 3, HBD 2, PSA 62.32, QED 0.67
Compound (SMILES): CCOC(=O)c1c(CCc2ccc(Cl)cc2)[nH]c2ccc(O)cc12
InChIKey: UDGHKGUJLNCLIE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 343.81, ALogP 4.49, HBA 3, HBD 2, PSA 62.32, QED 0.67
Compound (SMILES): CCOC(=O)c1c(CCc2ccccc2)[nH]c2ccc(O)cc12
InChIKey: YYGMJZDCMJQFEX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 309.36, ALogP 3.84, HBA 3, HBD 2, PSA 62.32, QED 0.7
Compound (SMILES): CC(=O)N(O)C(=O)/C=C/c1cccc(Oc2ccccc2)c1
InChIKey: REDOCAPSVCSQLX-ZHACJKMWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 297.31, ALogP 3.26, HBA 4, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl)c1ccc(Cl)cc1
InChIKey: ZIMPXBHJJUDPCH-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 526.25, ALogP 5.9, HBA 4, HBD 2, PSA 92.34, QED 0.42
Compound (SMILES): O=S(=O)(Nc1cc(Br)c(NS(=O)(=O)c2ccccc2)cc1Br)c1ccccc1
InChIKey: FVCGMLWLQBUSMS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 546.26, ALogP 4.81, HBA 4, HBD 2, PSA 92.34, QED 0.46
Compound (SMILES): O=S(=O)(Nc1cc(Br)c(NS(=O)(=O)c2ccc(Cl)cc2)cc1Br)c1ccc(Cl)cc1
InChIKey: ZLMYLXQUFZEJRW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 615.15, ALogP 6.12, HBA 4, HBD 2, PSA 92.34, QED 0.35
Compound (SMILES): Cc1c(C)c(NS(=O)(=O)c2ccc(F)cc2)c(C)c(C)c1NS(=O)(=O)c1ccc(F)cc1
InChIKey: HVKXJHXFQZJUJJ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 480.56, ALogP 4.8, HBA 4, HBD 2, PSA 92.34, QED 0.53
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)[nH]c2c1=O
InChIKey: IXOAENMOEOORFC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 417.49, ALogP 1.66, HBA 6, HBD 2, PSA 120.92, QED 0.65
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)NC4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: XBLGRIMBLMBXMW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 522.63, ALogP 2.43, HBA 7, HBD 3, PSA 132.95, QED 0.33
Compound (SMILES): Cc1nc2cc(C(=O)O)ccc2[nH]1
InChIKey: GZHWABCBKGMLIE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 99498.02 nM (pChEMBL 4)
Descriptors: MW 176.18, ALogP 1.57, HBA 2, HBD 2, PSA 65.98, QED 0.69
Compound (SMILES): CCOC(=O)c1cc2nc(C)[nH]c2cc1[N+](=O)[O-]
InChIKey: PDNFNXXPOTWWQH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha-mediated human MCF7 cell growth inhibition
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 249.23, ALogP 1.96, HBA 5, HBD 1, PSA 98.12, QED 0.51
Compound (SMILES): Cc1nc2cc(C(=O)NN)ccc2[nH]1
InChIKey: PAHSLRSDDHOJQH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha-mediated human MCF7 cell growth inhibition
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 190.21, ALogP 0.47, HBA 3, HBD 3, PSA 83.8, QED 0.35
Compound (SMILES): Cc1nc2cc(C(=O)NN)c([N+](=O)[O-])cc2[nH]1
InChIKey: UKCASWVVFBERGD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha-mediated human MCF7 cell growth inhibition
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 235.2, ALogP 0.38, HBA 5, HBD 3, PSA 126.94, QED 0.3
Compound (SMILES): CCOc1ccc2[nH]c(=S)n3c2c1CN(C=C(C)C)[C@@H](C)C3
InChIKey: YPIPGNFSFPQOIP-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 95.94 nM (pChEMBL 7.019999980926514)
Descriptors: MW 317.46, ALogP 4.23, HBA 4, HBD 1, PSA 33.19, QED 0.86
Compound (SMILES): CC(C)=CN1Cc2c(C(N)=O)ccc3[nH]c(=O)n(c23)C[C@@H]1C
InChIKey: MSZTVIHOHAHOAM-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 6353.31 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.36, ALogP 1.56, HBA 4, HBD 2, PSA 84.12, QED 0.88
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)COc2ccc3ccccc3c2)cc1
InChIKey: RKYYDYRRRMHWHW-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.5, ALogP 4.2, HBA 4, HBD 2, PSA 50.72, QED 0.59
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc23)cc1
InChIKey: FNFJGCIYIRZSBN-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from human recombinant GST-fused PPARgamma expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 527.5, ALogP 5.99, HBA 6, HBD 1, PSA 86.99, QED 0.27
Compound (SMILES): Cc1c(C)c(NS(=O)(=O)c2cccc(Cl)c2)c(C)c(C)c1NS(=O)(=O)c1cccc(Cl)c1
InChIKey: DYVZGPZJBBGAES-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 513.47, ALogP 5.83, HBA 4, HBD 2, PSA 92.34, QED 0.43
Compound (SMILES): Cc1c(C)c(NS(=O)(=O)c2ccc(Cl)cc2)c(C)c(C)c1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: IGXSKWRNDSMIJI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 513.47, ALogP 5.83, HBA 4, HBD 2, PSA 92.34, QED 0.43
Compound (SMILES): Cc1c(C)c(NS(=O)(=O)c2cccc(Br)c2)c(C)c(C)c1NS(=O)(=O)c1cccc(Br)c1
InChIKey: PBBXEKCISYHXBY-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 602.37, ALogP 6.05, HBA 4, HBD 2, PSA 92.34, QED 0.36
Compound (SMILES): Cc1c(C)c(NS(=O)(=O)c2ccc(Br)cc2)c(C)c(C)c1NS(=O)(=O)c1ccc(Br)cc1
InChIKey: IJGUUSUQXJIQDB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 602.37, ALogP 6.05, HBA 4, HBD 2, PSA 92.34, QED 0.36
Compound (SMILES): [3H]C([3H])([3H])C([3H])([3H])Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCO)cc3)cc2n(C)c1=O
InChIKey: DLDXAAWYBLTTEM-YVEFEILDSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2B receptor
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 400.44, ALogP 0.59, HBA 7, HBD 3, PSA 118.35, QED 0.51
Compound (SMILES): [3H]C([3H])([3H])C([3H])([3H])Cn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc5c(c4)OCO5)nn3C)nc2n(CC([3H])([3H])C([3H])([3H])[3H])c1=O
InChIKey: DBWQRFKXNBVPGA-AHPCUCAXSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2B receptor
Measurement: Kd = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 509.52, ALogP 1.85, HBA 11, HBD 2, PSA 147.29, QED 0.35
Compound (SMILES): [3H]C([3H])(CN1CCN(C(=O)c2cc3c(NCCNC(C)=O)nc(-c4ccccc4)nc3[nH]2)CC1)C([3H])([3H])c1ccccc1
InChIKey: MIUCZFWBCFZKEU-INIJAGOKSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2B receptor
Measurement: Kd = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 525.66, ALogP 3.56, HBA 6, HBD 3, PSA 106.25, QED 0.27
Compound (SMILES): CC(C)=CN1Cc2cc(F)cc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: XGULEBRNTWJUHP-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 291.39, ALogP 3.97, HBA 3, HBD 1, PSA 23.96, QED 0.8
Compound (SMILES): O=C1NC(=S)N/C1=C\c1ccc(-c2ccc(O)c(C(=O)O)c2)o1
InChIKey: XEFYPCSBVZJGGT-POHAHGRESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 330.32, ALogP 1.7, HBA 5, HBD 4, PSA 111.8, QED 0.5
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3-c2ccc(Cl)c(Cl)c2)CC1
InChIKey: XWLZBINXCDQAQH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 550.48, ALogP 7.06, HBA 4, HBD 0, PSA 37.71, QED 0.34
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCS(=O)(=O)CC2)n3CC(F)(F)F)CC1
InChIKey: LBUFUUDCYSRUFS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 501.57, ALogP 3.33, HBA 6, HBD 0, PSA 71.85, QED 0.63
Compound (SMILES): O=C(c1cc2cc(OC3CCN(C4CCC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1
InChIKey: JIICXUFVDPUSGH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 465.52, ALogP 4.07, HBA 5, HBD 0, PSA 46.94, QED 0.67
Compound (SMILES): O=C(c1cc2cc(OC3CCN(C4COC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1
InChIKey: NALLSZVAKUVBSZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 467.49, ALogP 2.92, HBA 6, HBD 0, PSA 56.17, QED 0.68
Compound (SMILES): CN(c1nc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH]1)C1CC1
InChIKey: VPKZGDXLVKAYSG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO-K1 cells by scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 402.42, ALogP 4.75, HBA 3, HBD 2, PSA 61.02, QED 0.63
Compound (SMILES): CN(c1nc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH]1)C1CCCC1
InChIKey: WMKQOFZKQKGZAQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO-K1 cells by scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 430.47, ALogP 5.53, HBA 3, HBD 2, PSA 61.02, QED 0.54
Compound (SMILES): CN(c1nc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH]1)C1CCCCC1
InChIKey: RPHDHNYYAQYXLM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO-K1 cells by scintillation counting
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 444.5, ALogP 5.92, HBA 3, HBD 2, PSA 61.02, QED 0.5
Compound (SMILES): CN(c1nc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH]1)C1CCOC1
InChIKey: SERMJUONYNLZRA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO-K1 cells by scintillation counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 432.45, ALogP 4.38, HBA 4, HBD 2, PSA 70.25, QED 0.61
Compound (SMILES): COCCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNCC(F)(F)F)CC2CCCCC2)C1
InChIKey: LNMXJIRMWPCOCE-MAARLIENSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 576.14, ALogP 6.26, HBA 4, HBD 3, PSA 73.83, QED 0.24
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2F)C1
InChIKey: KHYWUEKCZPTNEY-IWHLBADBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 509.68, ALogP 4.95, HBA 4, HBD 3, PSA 73.83, QED 0.35
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2F)C1
InChIKey: LBPSWVGVKWEHLP-IWHLBADBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma assessed as formation of angiotensin1 product after 90 mins by competitive radioimmunoassay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 526.14, ALogP 5.46, HBA 4, HBD 3, PSA 73.83, QED 0.32
Compound (SMILES): CCO[C@H]1O[C@H]2C[C@@](C)(O)[C@H](CC/C(C)=C/[C@H](O)[C@H]3OC(=O)C=C3C)[C@@]3(C)CCC[C@]1(C)[C@H]23
InChIKey: JEAJJMDKROSZQC-DZLZAWISSA-N
Target: Tubulin--tyrosine ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG68
Assay: Binding affinity to TTL by surface plasmon resonance
Measurement: Kd = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 462.63, ALogP 4.29, HBA 6, HBD 2, PSA 85.22, QED 0.43
Compound (SMILES): CCO[C@H]1O[C@H]2C[C@@](C)(O)[C@H](CC/C(C)=C/C[C@H]3OC(=O)C=C3C)[C@@]3(C)CCC[C@]1(C)[C@H]23
InChIKey: DKAONKMYHABJMA-XDQACURWSA-N
Target: Tubulin--tyrosine ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG68
Assay: Binding affinity to TTL by surface plasmon resonance
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 446.63, ALogP 5.32, HBA 5, HBD 1, PSA 64.99, QED 0.42
Compound (SMILES): CC1=CC(=O)O[C@@H]1[C@@H](O)/C=C(\C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(CO)[C@@H]2[C@@H](O)C[C@@]1(C)O
InChIKey: LHZPUIQNSMLVPM-URISLNGFSA-N
Target: Tubulin--tyrosine ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG68
Assay: Binding affinity to TTL by surface plasmon resonance
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 436.59, ALogP 2.88, HBA 6, HBD 4, PSA 107.22, QED 0.38
Compound (SMILES): CCCCCCCCNC(=O)/C(C#N)=C/c1cn(CCCN(C)C)c2ccccc12
InChIKey: MYIMRONQBLZJFI-DYTRJAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P39052
Assay: Inhibition of rat full length His6-tagged dyn2 using phosphatidylserine as substrate after 90 mins by malachite green GTPase assay in presence of GTP
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.59, ALogP 4.98, HBA 4, HBD 1, PSA 61.06, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(N)c2)n1
InChIKey: OOEIYCDNOQOFJF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of wild type cSrc
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 383.88, ALogP 5.05, HBA 4, HBD 3, PSA 84.97, QED 0.55
Compound (SMILES): CCC#CCOc1cc(COc2ccccc2C(F)(F)F)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: JHRKYWUIHPQPLT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 570.63, ALogP 7.57, HBA 5, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): CCC#CCOc1cc(COc2ccc(Cl)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: JPEYVXVKOZZIGX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 537.08, ALogP 7.2, HBA 5, HBD 1, PSA 64.99, QED 0.28
Compound (SMILES): CCC#CCOc1cc(COc2ccc(Cl)cc2C)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: HWWFJGCGTRFFHO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 551.1, ALogP 7.51, HBA 5, HBD 1, PSA 64.99, QED 0.26
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cn(-c4ccncc4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: JTDOQBLJBRUSEZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 505.34, ALogP 5.88, HBA 8, HBD 2, PSA 104.34, QED 0.3
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cn(CCN)nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: QWDMZKPMUSHZGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 471.33, ALogP 4.46, HBA 8, HBD 3, PSA 117.47, QED 0.36
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cn(CCCN)nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: MAPOACNOCJDFHY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 485.35, ALogP 4.85, HBA 8, HBD 3, PSA 117.47, QED 0.33
Compound (SMILES): CN(C)CCn1cc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nn1
InChIKey: HFVHWFLQYARJNQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 499.38, ALogP 5.06, HBA 8, HBD 2, PSA 94.69, QED 0.35
Compound (SMILES): CN1C(=O)c2ccccc2C12CCN(C(=O)Nc1cnc(-c3ccccc3)cn1)CC2
InChIKey: VEOWBVGKYNMUKJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 3.75, HBA 4, HBD 1, PSA 78.43, QED 0.69
Compound (SMILES): O=C1NC2(CCN(C(=O)Nc3cnc(-c4ccccc4)cn3)CC2)c2ccccc21
InChIKey: PANHPCJYUHDCRL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 399.45, ALogP 3.41, HBA 4, HBD 2, PSA 87.22, QED 0.69
Compound (SMILES): CC(O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: KDLLHJVVUKOKAC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 425.54, ALogP 4, HBA 6, HBD 1, PSA 65.38, QED 0.52
Compound (SMILES): CC(C)(O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: KSWYJUIFHPSZOL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 439.56, ALogP 4.17, HBA 6, HBD 1, PSA 65.38, QED 0.5
Compound (SMILES): OC1(c2ccc(N3CCN(c4nnc(Cc5ccccc5)c5ccccc45)CC3)nc2)CC1
InChIKey: VTOXWJFHHUSEIN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mouse Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 437.55, ALogP 3.92, HBA 6, HBD 1, PSA 65.38, QED 0.51
Compound (SMILES): CC(O)(CO)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: WMJOBCUAFQWMLG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 455.56, ALogP 3.14, HBA 7, HBD 2, PSA 85.61, QED 0.46
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c4ccccc34)c21
InChIKey: OBPWIKHXEXVBRJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 493.45, ALogP 5.87, HBA 5, HBD 3, PSA 101.04, QED 0.29
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cccc(SC(F)(F)F)c4)c4ccccc34)c21
InChIKey: XGLWWRXGTFBUAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 525.51, ALogP 6.46, HBA 6, HBD 3, PSA 101.04, QED 0.23
Compound (SMILES): Cn1c(=O)[nH]c2c(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c4ccccc34)ccnc21
InChIKey: FMBZTHQYLQEBSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 527.89, ALogP 6.52, HBA 5, HBD 3, PSA 101.04, QED 0.25
Compound (SMILES): Cn1c(=O)[nH]c2c(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c4ccccc34)ccnc21
InChIKey: CAWLDWWWLMHGBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 511.44, ALogP 6.01, HBA 5, HBD 3, PSA 101.04, QED 0.26
Compound (SMILES): CCNc1cccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1
InChIKey: HVYFTVFIEUKSKZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 378.46, ALogP 3.85, HBA 5, HBD 2, PSA 94.88, QED 0.68
Compound (SMILES): CN(C)c1cccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1
InChIKey: WTOCKYBLKDBFDB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 in HEK293 cells
Measurement: EC50 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 378.46, ALogP 3.49, HBA 5, HBD 1, PSA 86.09, QED 0.73
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CCc3cc(F)ccc3O2)CC1
InChIKey: IUTAFCQVIUFADT-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.46, ALogP 4.25, HBA 2, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: LNOMZGGJGBXFOZ-RTWAWAEBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.57, ALogP 3.52, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: JXGJTODYQBRZDL-RTIVMORXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.59, ALogP 3.91, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): O=C(c1cc2cc(OC3CCN(C4CC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1
InChIKey: JFVOIMDJWFZWKP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.49, ALogP 3.68, HBA 5, HBD 0, PSA 46.94, QED 0.7
Compound (SMILES): O=C1CC2(CCN(C(=O)NC3CCc4ccccc43)CC2)Oc2ccccc21
InChIKey: MYJOBXPUJPRQLF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 376.46, ALogP 3.88, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=C1CC2(CCN(C(=O)NC3CCc4ccccc4CC3)CC2)Oc2ccccc21
InChIKey: FZSIIVFTLMHKAP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.51, ALogP 4.14, HBA 3, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@@H]3CC[C@@H](c4ccccc4)C3)CC1)O2
InChIKey: KMQZBSVCYFOFTL-WOJBJXKFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 482.6, ALogP 3.94, HBA 5, HBD 1, PSA 92.78, QED 0.72
Compound (SMILES): CC(=O)N1CCC(N(C)c2nc3ccc(NC(=O)CCc4ccc(C(F)(F)F)cc4)cc3[nH]2)C1
InChIKey: LGEVUDUJGOEUQL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO-K1 cells by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 473.5, ALogP 4.21, HBA 4, HBD 2, PSA 81.33, QED 0.56