lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1cc(Nc2ccc(-c3nc4ccccc4s3)cc2)ccn1
InChIKey: SPSMUNLXZBAXDD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.43, ALogP 5.14, HBA 5, HBD 2, PSA 49.84, QED 0.54
Compound (SMILES): CNC(=O)c1cc(Nc2ccc(-c3nc4ccccc4s3)cc2)ccn1
InChIKey: PZXJFNOGRSYDFV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.44, ALogP 4.46, HBA 5, HBD 2, PSA 66.91, QED 0.56
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccc(F)cc6)C5=O)cc4F)c3s2)c1
InChIKey: GTDCAFNNNVCDJN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 560.59, ALogP 6.72, HBA 7, HBD 1, PSA 92.59, QED 0.25
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6F)C5=O)cc4F)c3s2)c1
InChIKey: BGHOGQNFMBHPKJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 560.59, ALogP 6.72, HBA 7, HBD 1, PSA 92.59, QED 0.25
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6OC)C5=O)cc4F)c3s2)c1
InChIKey: NXLXVWKXBAWMDC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 572.62, ALogP 6.59, HBA 8, HBD 1, PSA 101.82, QED 0.24
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: NLEDHYBQBOGUPV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 544.64, ALogP 6.27, HBA 7, HBD 1, PSA 75.52, QED 0.26
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1
InChIKey: BZVQHTBVWLIZLY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of Glyt2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.43, ALogP 4.35, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIKey: YJQPWHPXXHHNQS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.42, ALogP 3.89, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](C#N)(c3ccc(C#N)cc3)CC2)cc1)C(F)(F)F
InChIKey: BYOASLXCOMWGNB-RNXOBYDBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 481.52, ALogP 5.34, HBA 4, HBD 1, PSA 88.12, QED 0.62
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](C#N)(c3cccnc3)CC2)cc1)C(F)(F)F
InChIKey: ATTORKVSFGMMEY-XWGVYQGASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 457.5, ALogP 4.86, HBA 4, HBD 1, PSA 77.22, QED 0.7
Compound (SMILES): CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O
InChIKey: XDXWLKQMMKQXPV-QYQHSDTDSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 442.48, ALogP 4.56, HBA 6, HBD 3, PSA 114.59, QED 0.4
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2c(F)cccc2F)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: IJPUKMRHKLHVBI-FYWRMAATSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 709.6 nM (pChEMBL 6.150000095367432)
Descriptors: MW 518.54, ALogP 5.92, HBA 5, HBD 1, PSA 77.4, QED 0.28
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)cc(F)c2)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: ALGHFVPGLKKOKU-ZRDIBKRKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 156.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 518.54, ALogP 5.92, HBA 5, HBD 1, PSA 77.4, QED 0.28
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cccc(F)c2)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: GVWAIGDFTXJOEN-FYWRMAATSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 115.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 500.55, ALogP 5.78, HBA 5, HBD 1, PSA 77.4, QED 0.3
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccccc2F)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: YGPBDLMBWYNQKC-JQIJEIRASA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 646.4 nM (pChEMBL 6.190000057220459)
Descriptors: MW 500.55, ALogP 5.78, HBA 5, HBD 1, PSA 77.4, QED 0.3
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nn[nH]c1NCc1ccncc1
InChIKey: LBPHTESOYSCSHT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.31, ALogP 3.08, HBA 5, HBD 3, PSA 95.59, QED 0.65
Compound (SMILES): Cc1ccc([C@H](Nc2nsnc2Nc2ccc(C(F)(F)F)c(C(=O)N(C)C)c2O)C(C)(C)C)o1
InChIKey: UXUIKTKXWYNOMQ-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of IL8 from CXCR2 receptor
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 497.54, ALogP 5.81, HBA 8, HBD 3, PSA 103.52, QED 0.37
Compound (SMILES): Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(=O)N(C)CCC#N)c2O)C(C)(C)C)o1
InChIKey: LUNAFTMLJLEOEQ-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of IL8 from CXCR2 receptor
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 468.58, ALogP 5.07, HBA 9, HBD 3, PSA 127.31, QED 0.39
Compound (SMILES): CC(C)c1coc([C@H](Nc2nsnc2Nc2cccc(C(=O)N(C)CCC#N)c2O)C(C)(C)C)c1
InChIKey: WYWJXUDCXPYMIQ-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of IL8 from CXCR2 receptor
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 496.64, ALogP 5.89, HBA 9, HBD 3, PSA 127.31, QED 0.31
Compound (SMILES): CN(CCC#N)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2ccco2)C(C)(C)C)c1O
InChIKey: SCSNKXZAGMCAGA-SFHVURJKSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of IL8 from CXCR2 receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 454.56, ALogP 4.77, HBA 9, HBD 3, PSA 127.31, QED 0.42
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2Cc2ccccc21
InChIKey: QBADAHRHGKRIFZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Binding affinity to rat sst2 receptor
Measurement: Kd = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 498.63, ALogP 4.69, HBA 5, HBD 0, PSA 69.93, QED 0.33
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2Sc2ccccc21
InChIKey: HSWFDFXDSSMRAL-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Binding affinity to rat sst2 receptor
Measurement: Kd = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 516.67, ALogP 5.25, HBA 6, HBD 0, PSA 69.93, QED 0.3
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2Oc2ccccc21
InChIKey: RGWWTHDDTJREMB-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Binding affinity to rat sst2 receptor
Measurement: Kd = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 500.6, ALogP 4.89, HBA 6, HBD 0, PSA 79.16, QED 0.32
Compound (SMILES): Cc1cc(Nc2cc(Nc3ccc(-c4nc5ccccc5s4)cc3)ccn2)n[nH]1
InChIKey: MVXAWROAJALYHX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.5, ALogP 5.88, HBA 6, HBD 3, PSA 78.52, QED 0.34
Compound (SMILES): CNc1nccc(Nc2ccc(-c3nc4ccccc4s3)cc2)n1
InChIKey: IXMITROVYBNKPV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.42, ALogP 4.54, HBA 6, HBD 2, PSA 62.73, QED 0.57
Compound (SMILES): CNc1ccnc(Nc2ccc(-c3nc4ccccc4s3)cc2)n1
InChIKey: OFMHGXYMLMHJTB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.42, ALogP 4.54, HBA 6, HBD 2, PSA 62.73, QED 0.57
Compound (SMILES): CN(C)c1ccnc(Nc2ccc(-c3nc4ccccc4s3)cc2)n1
InChIKey: UTQLMOIUFSXMLI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.45, ALogP 4.56, HBA 6, HBD 1, PSA 53.94, QED 0.59
Compound (SMILES): CN1CCN(c2ccnc(Nc3ccc(-c4nc5ccccc5s4)cc3)n2)CC1
InChIKey: LEIAHMPZLJHAET-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.53, ALogP 4.25, HBA 7, HBD 1, PSA 57.18, QED 0.55
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=S)cc4F)c3s2)c1
InChIKey: UBDQNKLDLKXAGY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 544.64, ALogP 6.27, HBA 7, HBD 1, PSA 75.52, QED 0.26
Compound (SMILES): CC(F)CS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIKey: APNRKEHPFWVCRH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of Glyt2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 488.41, ALogP 3.84, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIKey: RONOFEJNGVTDCL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of Glyt2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.37, ALogP 3.11, HBA 4, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): CCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIKey: JQPVQIFVPJCFHS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of Glyt2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 456.39, ALogP 3.5, HBA 4, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](C#N)(C3CC3)CC2)cc1)C(F)(F)F
InChIKey: GAFZWYWWVFDQDB-BVSLBCMMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 420.48, ALogP 4.92, HBA 3, HBD 1, PSA 64.33, QED 0.74
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: BZCSWBLULJWALH-OEMFJLHTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 447.5, ALogP 4.89, HBA 3, HBD 2, PSA 60.77, QED 0.69
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(Cl)cc2)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: YHAGXNIBTRAJQS-MHWRWJLKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 517.01, ALogP 6.3, HBA 5, HBD 1, PSA 77.4, QED 0.27
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2-c2ccccc21
InChIKey: OZZXZQHWEXYLEZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 484.6, ALogP 4.77, HBA 5, HBD 0, PSA 69.93, QED 0.34
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCn1c2ccccc2c2ccccc21
InChIKey: GRDUAFHKDVPDQM-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Binding affinity to rat sst2 receptor
Measurement: Kd = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 485.59, ALogP 4.37, HBA 6, HBD 0, PSA 74.86, QED 0.27
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCc1cccc2ccccc12
InChIKey: WMAHWCXOZKUBEG-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Binding affinity to rat sst2 receptor
Measurement: Kd = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 446.55, ALogP 3.96, HBA 5, HBD 0, PSA 69.93, QED 0.39
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCc1ccc2ccccc2c1
InChIKey: AHFRNOMKDNFCHT-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Binding affinity to rat sst2 receptor
Measurement: Kd = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 446.55, ALogP 3.96, HBA 5, HBD 0, PSA 69.93, QED 0.39
Compound (SMILES): Cc1cc(Nc2ccnc(Nc3ccc(-c4nc5ccccc5s4)cc3)n2)n[nH]1
InChIKey: KOFCLQKGQYBGNB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.48, ALogP 5.27, HBA 7, HBD 3, PSA 91.41, QED 0.37
Compound (SMILES): COc1cc(Nc2nccc(Nc3cc(C)[nH]n3)n2)ccc1-c1nc2ccccc2s1
InChIKey: HSMLVQPVLGLUCI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.51, ALogP 5.28, HBA 8, HBD 3, PSA 100.64, QED 0.34
Compound (SMILES): c1ccc2sc(-c3ccc(Nc4ncnc5[nH]ccc45)cc3)nc2c1
InChIKey: CZUVMGAHFHQKLM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): COc1cc(Nc2ncnc3[nH]ccc23)ccc1-c1nc2ccccc2s1
InChIKey: CXJQAZDGOBZGLJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.44, ALogP 4.99, HBA 6, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): COc1nc(Nc2ccc(-c3nc4ccccc4s3)cc2)c2cc[nH]c2n1
InChIKey: OJBMEBMIUCBAAE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.44, ALogP 4.99, HBA 6, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): CCCCc1ccc(O)cc1O
InChIKey: CSHZYWUPJWVTMQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human His-tagged tyrosinase expressed in HEK 293 cells using L-DOPA as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 166.22, ALogP 2.44, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): O=C(NCC1(c2ccccn2)CCN(S(=O)(=O)C2CC2)CC1)c1ccc(Cl)cc1Cl
InChIKey: NTHIUNUSDAUDKD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of Glyt2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.41, ALogP 3.64, HBA 4, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@](O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: BZCSWBLULJWALH-XWGVYQGASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 447.5, ALogP 4.89, HBA 3, HBD 2, PSA 60.77, QED 0.69
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(c3cccnc3)CC2)cc1)C(F)(F)F
InChIKey: WOQCMDAHCIEHJL-ACIOBRDBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 448.49, ALogP 4.29, HBA 4, HBD 2, PSA 73.66, QED 0.72
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIKey: CUEHRQNUQIQAOP-AJSBUHFISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 448.49, ALogP 4.29, HBA 4, HBD 2, PSA 73.66, QED 0.72
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@](C)(O)CC2)cc1)C(F)(F)F
InChIKey: FSGJUFBTMKSWJD-UHOSZYNNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 385.43, ALogP 3.75, HBA 3, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: KGMVTZZDGKDTEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length CA2 expressed in Escherichia coli BL21 (DE3) by stopped flow CO2 hydration assay
Measurement: Ki = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 280.33, ALogP 1.33, HBA 5, HBD 2, PSA 101.73, QED 0.74
Compound (SMILES): CS(=O)(=O)O.O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: FYCODPVDEFFWSR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by radiometric assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 430.95, ALogP 5.1, HBA 7, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(Cl)cc3Cl)cccc21
InChIKey: RJUJTNQHKHWOLR-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 537.37, ALogP 6.07, HBA 5, HBD 1, PSA 77.4, QED 0.3
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(Cl)cc3)cccc21
InChIKey: JMDUGQQDFPMWOZ-LFYBBSHMSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 776.2 nM (pChEMBL 6.110000133514404)
Descriptors: MW 502.93, ALogP 5.42, HBA 5, HBD 1, PSA 77.4, QED 0.36
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(F)c(F)c3)cccc21
InChIKey: OZBGAGADZGVYPS-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 195.9 nM (pChEMBL 6.710000038146973)
Descriptors: MW 504.46, ALogP 5.05, HBA 5, HBD 1, PSA 77.4, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2cc(NS(=O)(=O)c3cccc4cccnc34)ccc21)C(=O)O
InChIKey: WGDMUSXHIZFYNM-FQEVSTJZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 expressed in CHOK1 cells by calcium mobilization assay
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 494.57, ALogP 3.61, HBA 6, HBD 3, PSA 130.39, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(C)cc2C(=O)O)c1
InChIKey: JHSHSRHLYPKZBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 416.48, ALogP 4.9, HBA 5, HBD 1, PSA 77.49, QED 0.44
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(-c3ccccc3)cc2C(=O)O)c1
InChIKey: LMXWFBBGEFYBBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 478.55, ALogP 6.35, HBA 5, HBD 1, PSA 77.49, QED 0.27
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2cn(C)cc2C(=O)O)cc1
InChIKey: BPRDFQUYOSMPDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 416.48, ALogP 4.9, HBA 5, HBD 1, PSA 77.49, QED 0.44
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2cn(-c3ccccc3)cc2C(=O)O)cc1
InChIKey: FIMKQDMLWGFYLN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 478.55, ALogP 6.35, HBA 5, HBD 1, PSA 77.49, QED 0.27
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC(c1ccccc1)c1ccccc1
InChIKey: ZKSPWTXSXSXFPO-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Binding affinity to rat sst2 receptor
Measurement: Kd = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 486.62, ALogP 4.79, HBA 5, HBD 0, PSA 69.93, QED 0.3
Compound (SMILES): CCN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2-c2ccccc21
InChIKey: ZPZOBQGQLRJMNP-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Binding affinity to rat sst2 receptor
Measurement: Kd = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 498.63, ALogP 5.16, HBA 5, HBD 0, PSA 69.93, QED 0.3
Compound (SMILES): CC(C)N(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2-c2ccccc21
InChIKey: CZHHZJOQXSSRHV-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Binding affinity to rat sst2 receptor
Measurement: Kd = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 512.65, ALogP 5.55, HBA 5, HBD 0, PSA 69.93, QED 0.28
Compound (SMILES): COc1nc(Nc2ccc(-c3nc4ccccc4s3)c(OC)c2)c2cc[nH]c2n1
InChIKey: AOUMXCXOJGAKLX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.47, ALogP 5, HBA 7, HBD 2, PSA 84.95, QED 0.43
Compound (SMILES): c1ccc2sc(-c3ccc(Nc4ncnc5[nH]cnc45)cc3)nc2c1
InChIKey: VANNKDNVAYXPGI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): COc1cc(Nc2ncnc3[nH]cnc23)ccc1-c1nc2ccccc2s1
InChIKey: DPBAOWACXDVJKP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.43, ALogP 4.38, HBA 7, HBD 2, PSA 88.61, QED 0.49
Compound (SMILES): c1ccc2sc(-c3ccc(Nc4ncnc5ccsc45)cc3)nc2c1
InChIKey: ZCGDFAQAYLXLJV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.47, ALogP 5.71, HBA 6, HBD 1, PSA 50.7, QED 0.45
Compound (SMILES): COc1cc(Nc2ncnc3ccsc23)ccc1-c1nc2ccccc2s1
InChIKey: YVZHTPUIVFSOKV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 5.72, HBA 7, HBD 1, PSA 59.93, QED 0.43
Compound (SMILES): O=C(O)c1cccc2c3c(n(Cc4ccccc4)c12)CCCCC3
InChIKey: UWTRTLPEHQKMIP-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by scintillation proximity assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 319.4, ALogP 4.66, HBA 2, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): COc1cccc(Cn2c3c(c4cccc(C(=O)O)c42)CCCC3)c1
InChIKey: KUEGCJXOXVQDNU-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human H-FABP by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.4, ALogP 4.28, HBA 3, HBD 1, PSA 51.46, QED 0.77
Compound (SMILES): CCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1
InChIKey: VUDLFYRSWDHZSU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.4, ALogP 3.96, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CC(C)[C@]1(O)CC[C@@H](N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1
InChIKey: FRTCCDLOIBDORK-SESVDKBCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 413.48, ALogP 4.39, HBA 3, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(CC3CC3)CC2)cc1)C(F)(F)F
InChIKey: IXJONFBLCYMLME-ILWGZMRPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 425.49, ALogP 4.53, HBA 3, HBD 2, PSA 60.77, QED 0.7
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(C3CC3)CC2)cc1)C(F)(F)F
InChIKey: SWXZIRVTPISJMP-SESVDKBCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 411.46, ALogP 4.14, HBA 3, HBD 2, PSA 60.77, QED 0.77
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(Cl)c(F)c3)cccc21
InChIKey: JCWXISUTMKFEAH-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 612.4 nM (pChEMBL 6.210000038146973)
Descriptors: MW 520.92, ALogP 5.56, HBA 5, HBD 1, PSA 77.4, QED 0.34
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(Cl)cc3F)cccc21
InChIKey: YZPTUXZBDBOUEQ-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 520.92, ALogP 5.56, HBA 5, HBD 1, PSA 77.4, QED 0.34
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(F)cc3Cl)cccc21
InChIKey: YSFKSTOCAHWCCK-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 145.8 nM (pChEMBL 6.840000152587891)
Descriptors: MW 520.92, ALogP 5.56, HBA 5, HBD 1, PSA 77.4, QED 0.34
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)cc2C(=O)O)c1
InChIKey: DJDORMUXCXEIFS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 479.54, ALogP 5.75, HBA 6, HBD 1, PSA 90.38, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2c(C(=O)O)cnn2-c2ccccc2)c1
InChIKey: QLSURSTUZJVSGU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 479.54, ALogP 5.75, HBA 6, HBD 1, PSA 90.38, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(-c3ccccc3)nc2C(=O)O)c1
InChIKey: HZIAVVQCQZRYKZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 479.54, ALogP 5.75, HBA 6, HBD 1, PSA 90.38, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)cc2C(=O)O)cc1
InChIKey: KQQAQIJJXTVYGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 479.54, ALogP 5.75, HBA 6, HBD 1, PSA 90.38, QED 0.29
Compound (SMILES): C=CCN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2-c2ccccc21
InChIKey: SQUYHZPNXSPNTJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Binding affinity to rat sst2 receptor
Measurement: Kd = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 510.64, ALogP 5.32, HBA 5, HBD 0, PSA 69.93, QED 0.21
Compound (SMILES): O=C(CCN(CCC1c2ccccc2-c2ccccc21)CC1CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: NLLHBKLUNJNCJV-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Binding affinity to rat sst2 receptor
Measurement: Kd = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 524.67, ALogP 5.55, HBA 5, HBD 0, PSA 69.93, QED 0.26
Compound (SMILES): Clc1cc(Nc2ncnc3ccsc23)ccc1-c1nc2ccccc2s1
InChIKey: LRLIJRSPYLLOIV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.91, ALogP 6.37, HBA 6, HBD 1, PSA 50.7, QED 0.39
Compound (SMILES): Fc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2ccsc12
InChIKey: RSIMWZIJZCXPJV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 5.85, HBA 6, HBD 1, PSA 50.7, QED 0.43
Compound (SMILES): Clc1ccc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ccnc2c1
InChIKey: IFTCXKUSJMWVRD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 387.9, ALogP 6.91, HBA 4, HBD 1, PSA 37.81, QED 0.37
Compound (SMILES): COc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1-c1nc2ccccc2s1
InChIKey: KLXVOIRVJURYJX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.92, ALogP 6.92, HBA 5, HBD 1, PSA 47.04, QED 0.34
Compound (SMILES): Clc1ccc2c(Nc3ccc(-c4nc5ccccc5s4)c(Cl)c3)ncnc2c1
InChIKey: JBMGNUFDDDRKSW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.33, ALogP 6.96, HBA 5, HBD 1, PSA 50.7, QED 0.34
Compound (SMILES): COc1ccc(Cn2c3c(c4cccc(C(=O)O)c42)CCCC3)cc1
InChIKey: UPIRQMWBRGVRHH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human H-FABP by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.4, ALogP 4.28, HBA 3, HBD 1, PSA 51.46, QED 0.77
Compound (SMILES): O=C(O)c1cccc2c3c(n(Cc4ccccc4F)c12)CCCC3
InChIKey: XFJMZENSMWGFKL-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by fluorescence polarization assay
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 323.37, ALogP 4.41, HBA 2, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): O=C(O)c1cccc2c3c(n(Cc4cccc(F)c4)c12)CCCC3
InChIKey: HTOJSCADJWGFKM-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by fluorescence polarization assay
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 323.37, ALogP 4.41, HBA 2, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): O=C(O)c1cccc2c3c(n(Cc4cccc(C(F)(F)F)c4)c12)CCCCC3
InChIKey: KIKAXLNNCWQARX-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human H-FABP by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.4, ALogP 5.68, HBA 2, HBD 1, PSA 42.23, QED 0.59
Compound (SMILES): O=C(O)c1cccc2c3c(n(Cc4ccc(C(F)(F)F)cc4)c12)CCCCC3
InChIKey: GFFFLLHEAMJJMQ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human H-FABP by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.4, ALogP 5.68, HBA 2, HBD 1, PSA 42.23, QED 0.59
Compound (SMILES): NC(=O)c1ccccc1Cn1c2c(c3cccc(C(=O)O)c31)CCCCC2
InChIKey: XCGCWSHXAKRDTN-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by scintillation proximity assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 362.43, ALogP 3.76, HBA 3, HBD 2, PSA 85.32, QED 0.69
Compound (SMILES): NC(=O)c1cccc(Cn2c3c(c4cccc(C(=O)O)c42)CCCCC3)c1
InChIKey: GKBQRPKZHUFGOB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human H-FABP by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 3.76, HBA 3, HBD 2, PSA 85.32, QED 0.69
Compound (SMILES): C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: UOVMVCPCBSZJMI-QRIPLOBPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 457.52, ALogP 2.79, HBA 5, HBD 1, PSA 73.74, QED 0.72
Compound (SMILES): C[C@@H]1CN(C(c2ccccc2)c2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: LZCZUKPEJQUQJF-OSMGYRLQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 463.65, ALogP 4.86, HBA 4, HBD 0, PSA 53.51, QED 0.54
Compound (SMILES): C[C@@H]1CN(Cc2ccnc3ccccc23)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: VEOGALWAYZUFRM-LJQANCHMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 437.61, ALogP 4.43, HBA 4, HBD 0, PSA 53.51, QED 0.61
Compound (SMILES): C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)O)cc1
InChIKey: BDUQWKOASBBIJT-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 403.55, ALogP 2.25, HBA 5, HBD 1, PSA 73.74, QED 0.8
Compound (SMILES): CN(C)CCCCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: AAZSJWCWXIAUHW-NTCAYCPXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 406.53, ALogP 3.68, HBA 5, HBD 2, PSA 70.39, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(C1CCCCC1)n2CCCO)NO
InChIKey: HVPLNZBXZZVRRY-CSKARUKUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 343.43, ALogP 2.99, HBA 5, HBD 3, PSA 87.38, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(-c1ccsc1)n2CCCO)NO
InChIKey: LLGDWRNFGQVXJV-HWKANZROSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 343.41, ALogP 2.67, HBA 6, HBD 3, PSA 87.38, QED 0.36
Compound (SMILES): CC(C)Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CCCO
InChIKey: KMYZDNZOIBRHBV-FNORWQNLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 317.39, ALogP 2.14, HBA 5, HBD 3, PSA 87.38, QED 0.41
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3ccccc3OC)c3cnc(NC4CC4)nc32)c1
InChIKey: AQEXTJMLDIXPHI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.47, ALogP 3.22, HBA 8, HBD 1, PSA 83.2, QED 0.5
Compound (SMILES): COc1ccccc1Cn1c(=O)n(-c2ccccc2)c2nc(NC3CC3)ncc21
InChIKey: QLZMJSSRSSLWQS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 387.44, ALogP 3.21, HBA 7, HBD 1, PSA 73.97, QED 0.55
Compound (SMILES): COc1cc(OC)cc(-n2c(=O)n(Cc3ccccc3OC)c3cnc(NC4CC4)nc32)c1
InChIKey: RRWHVBZACLTBHL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 447.5, ALogP 3.23, HBA 9, HBD 1, PSA 92.43, QED 0.44
Compound (SMILES): Nc1ccc(Cl)cc1C(=O)Nc1nccs1
InChIKey: ILDZIVGXUSUVJE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 253.71, ALogP 2.63, HBA 4, HBD 2, PSA 68.01, QED 0.81
Compound (SMILES): Cc1csc(NC(=O)c2cc(Cl)ccc2N)n1
InChIKey: GZPQAGAJKZLLAW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 267.74, ALogP 2.94, HBA 4, HBD 2, PSA 68.01, QED 0.82
Compound (SMILES): Nc1ccccc1C(=O)Nc1nccs1
InChIKey: DVXPHPFMFVWGJV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 219.27, ALogP 1.98, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Cc1csc(NC(=O)c2ccc(Cl)cc2N)n1
InChIKey: NAFROMYTKHMKOB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.74, ALogP 2.94, HBA 4, HBD 2, PSA 68.01, QED 0.82
Compound (SMILES): CCOc1ccc(N)c(C(=O)Nc2nc(C)cs2)c1
InChIKey: ZPABBDZEZVRDGV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 277.35, ALogP 2.68, HBA 5, HBD 2, PSA 77.24, QED 0.84
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc4ncccc4c3)cccc21
InChIKey: IQNCDVXBDIXEMM-KPKJPENVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 129.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 519.53, ALogP 5.32, HBA 6, HBD 1, PSA 90.29, QED 0.31
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3cnc4ccccc4n3)cccc21
InChIKey: HEQDAOHOZKIVIX-FMIVXFBMSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 216.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 520.52, ALogP 4.71, HBA 7, HBD 1, PSA 103.18, QED 0.33
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(Cl)c(Cl)c3)cccc21
InChIKey: IIFAMQPKNXRNCV-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 555.36, ALogP 6.21, HBA 5, HBD 1, PSA 77.4, QED 0.23
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(Cl)cc3Cl)cccc21
InChIKey: QSJCTMZUCQMDLT-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 555.36, ALogP 6.21, HBA 5, HBD 1, PSA 77.4, QED 0.23
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccco3)C(F)(F)F)c(=O)c2=O)c1O
InChIKey: HEBGAKBUHZNNIN-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 423.35, ALogP 2.74, HBA 7, HBD 3, PSA 111.88, QED 0.41
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(F)(F)F)o1
InChIKey: UJPYCQPUOFQYIE-SFHVURJKSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 437.37, ALogP 3.05, HBA 7, HBD 3, PSA 111.88, QED 0.4
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2c(N[C@H](CC(F)(F)F)c3ccco3)c(=O)c2=O)c1O
InChIKey: SDCMXLFUIGWAOW-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 437.37, ALogP 3.13, HBA 7, HBD 3, PSA 111.88, QED 0.38
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2c(C(=O)O)cnn2-c2ccccc2)cc1
InChIKey: GISXEQXUEHYKIK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 479.54, ALogP 5.75, HBA 6, HBD 1, PSA 90.38, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)nc2C(=O)O)c1
InChIKey: LSHQVZFSAXXXRB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 480.52, ALogP 5.14, HBA 7, HBD 1, PSA 103.27, QED 0.31