lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIKey: CDXOSGNAXOTFBO-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 488.5, ALogP 7.06, HBA 4, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): C[C@H](CCOc1ccc(CCC(=O)O)c(C(F)(F)F)c1)Oc1ccc(Cl)cc1Oc1ccccc1
InChIKey: HIOGFQCBUGMDNX-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 2067 nM (pChEMBL 5.679999828338623)
Descriptors: MW 508.92, ALogP 7.4, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: FIWBNUYYYKCFHG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.88, ALogP 6.57, HBA 4, HBD 2, PSA 66.91, QED 0.35
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4N4CCCCC4)ccc3C)ccc2n1
InChIKey: PTGIHEYKZLYIOX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 1415 nM (pChEMBL 5.849999904632568)
Descriptors: MW 519.57, ALogP 6.91, HBA 5, HBD 2, PSA 70.15, QED 0.3
Compound (SMILES): CN[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: CUUMKKLQAZHRPL-VOVNARLJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells
Measurement: EC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 403.48, ALogP 2.66, HBA 7, HBD 1, PSA 94.84, QED 0.78
Compound (SMILES): CCN[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: KIWYTHJPWBFZPM-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells
Measurement: EC50 = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 417.5, ALogP 3.05, HBA 7, HBD 1, PSA 94.84, QED 0.75
Compound (SMILES): C[C@H]1CN(CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CC2)CC[C@@]12C=Cc1ccccc12
InChIKey: XLRKVUXIKLTNKO-TVIOGVOPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in human monocyte cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 550.59, ALogP 7.06, HBA 2, HBD 1, PSA 32.34, QED 0.37
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4N4CCN(C)C4=O)ccc3C)ccc2n1
InChIKey: KQWCGDXCRBTZJV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 534.54, ALogP 5.79, HBA 5, HBD 2, PSA 90.46, QED 0.34
Compound (SMILES): C[C@H](C[C@H](N)C(=O)N1CCCCC1)NCc1ccc(Cl)cc1
InChIKey: FXXJNNWOYBQHCC-CJNGLKHVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 323.87, ALogP 2.55, HBA 3, HBD 2, PSA 58.36, QED 0.85
Compound (SMILES): O=C(NCC1CCN(CC2CCC2)CC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: XWZQPFIZAGITHQ-IZNNDHRXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human cloned M1 receptor expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 730.87, ALogP 5.41, HBA 5, HBD 2, PSA 93.19, QED 0.26
Compound (SMILES): O=C(NCC1CCN(CC2CCCC2)CC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: UPPZIKNLEDOKKO-PHAUOLPESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human cloned M1 receptor expressed in CHO cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 744.9, ALogP 5.8, HBA 5, HBD 2, PSA 93.19, QED 0.24
Compound (SMILES): CC(C)NC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: XNEGPONSGSBZSW-OCBJUFRSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human cloned M1 receptor expressed in CHO cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 607.67, ALogP 4.31, HBA 4, HBD 2, PSA 89.95, QED 0.37
Compound (SMILES): O=C(NCC1CCN(C2CCCC2)CC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: SSQJHXZOEJZLAK-IZNNDHRXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human cloned M1 receptor expressed in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 730.87, ALogP 5.55, HBA 5, HBD 2, PSA 93.19, QED 0.27
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JBDNNHQZUREDCQ-WFOQEEKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells
Measurement: EC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 431.53, ALogP 3.44, HBA 7, HBD 1, PSA 94.84, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1C[C@H](N(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QFWDZXVIJNCCSH-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 417.5, ALogP 3, HBA 7, HBD 0, PSA 86.05, QED 0.7
Compound (SMILES): c1ccc(CCCn2ccnc2)cc1
InChIKey: DDGQVFKVBFAACE-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testis 17,20 lyase component of P450-17alpha
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 186.26, ALogP 2.52, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC2(C=Cc3ccccc32)CC1)C1CC1
InChIKey: AUGHKPPZWXWECG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in human monocyte cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 536.56, ALogP 6.82, HBA 2, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): C[C@H]1CN(CC[C@@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CC2)CC[C@@]12C=Cc1ccccc12
InChIKey: XLRKVUXIKLTNKO-XECDKEEKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in human monocyte cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 550.59, ALogP 7.06, HBA 2, HBD 1, PSA 32.34, QED 0.37
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC(c2ccccc2)CC1)C1CC1
InChIKey: VNMQSFGXHMQIMW-DEOSSOPVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in human monocyte cells
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 512.54, ALogP 6.64, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): CCC[C@H](CCN1CCC(c2ccccc2)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RSPBPCIHBNXMEH-JOCHJYFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in human monocyte cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 514.55, ALogP 7.03, HBA 2, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4N4CC(C)(C)C4=O)ccc3C)ccc2n1
InChIKey: OJMWPSHLUJUPDD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 533.55, ALogP 6.29, HBA 5, HBD 2, PSA 87.22, QED 0.29
Compound (SMILES): CC[C@@H](C[C@H](N)C(=O)N1CCCCC1)NCc1ccc(Cl)cc1
InChIKey: JNNGCIXRTQNRGM-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 337.9, ALogP 2.94, HBA 3, HBD 2, PSA 58.36, QED 0.8
Compound (SMILES): CC(C)[C@@H](C[C@H](N)C(=O)N1CCCCC1)NCc1ccc(Cl)cc1
InChIKey: NOLJLNJGSNBJHE-ZWKOTPCHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.92, ALogP 3.18, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](N)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: VCZKRKGJSSFJER-GKRPYSMHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells
Measurement: EC50 = 1373 nM (pChEMBL 5.860000133514404)
Descriptors: MW 389.45, ALogP 2.4, HBA 7, HBD 1, PSA 108.83, QED 0.77
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccccc1
InChIKey: NIKRNNCEAFBTLC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 401.26, ALogP 4.28, HBA 4, HBD 1, PSA 64.35, QED 0.67
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIKey: RXUWFOLMJIDNMT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.37, ALogP 3.95, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: BACKPKKWDGBCRT-PVHODMMVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R
Measurement: EC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 575.69, ALogP 1.3, HBA 5, HBD 4, PSA 160.14, QED 0.15
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: FJSKRKLUQFIKJP-HWFRFQLBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 736.88, ALogP 0.79, HBA 7, HBD 6, PSA 221, QED 0.05
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: KYOVLZCJSUXUJI-NBRFXYHLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 762.91, ALogP 1.77, HBA 7, HBD 6, PSA 212.55, QED 0.06
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: KOWZSZLHPBJHEB-HWFRFQLBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 754.87, ALogP 0.93, HBA 7, HBD 6, PSA 221, QED 0.05
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: CBZNNNCTDMTAGU-NBRFXYHLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 780.9, ALogP 1.91, HBA 7, HBD 6, PSA 212.55, QED 0.06
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)N2CCNCC2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: BZEWEHPSOMSRJV-RWSKJCERSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 644.8, ALogP 1.25, HBA 6, HBD 4, PSA 149.39, QED 0.13
Compound (SMILES): Fc1ccc(CCCn2ccnc2)cc1
InChIKey: BEKCOALNZLRGJA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testis 17,20 lyase component of P450-17alpha
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 204.25, ALogP 2.65, HBA 2, HBD 0, PSA 17.82, QED 0.75
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC2(C=Cc3ccccc32)CC1)C1CC1
InChIKey: AUGHKPPZWXWECG-DEOSSOPVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in human monocyte cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 536.56, ALogP 6.82, HBA 2, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): C=CC[C@H](CCN1CCC(c2ccccc2)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RUKNNWQAGKCTJS-JOCHJYFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in human monocyte cells
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 512.54, ALogP 6.8, HBA 2, HBD 1, PSA 32.34, QED 0.3
Compound (SMILES): CCC(C)[C@@H](C[C@H](N)C(=O)N1CCCCC1)NCc1ccc(Cl)cc1
InChIKey: DLSQXSJVRSSPFW-AOWWOYQVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.95, ALogP 3.57, HBA 3, HBD 2, PSA 58.36, QED 0.74
Compound (SMILES): N[C@@H](C[C@H](Cc1ccccc1)NCc1ccc(Cl)cc1)C(=O)N1CCCCC1
InChIKey: ZKTCJMIKUGTYBI-VXKWHMMOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.97, ALogP 3.77, HBA 3, HBD 2, PSA 58.36, QED 0.71
Compound (SMILES): CCN[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: KIWYTHJPWBFZPM-ASUQIVHDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Effective concentration for activation of human Opioid receptor kappa 1 expressed in chinese hamster ovary cells to enhance [35S]GTP-gamma-S, binding
Measurement: EC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 417.5, ALogP 3.05, HBA 7, HBD 1, PSA 94.84, QED 0.75
Compound (SMILES): O=C(O)c1ccn(Cc2cc(Br)ccc2OCc2ccccc2)n1
InChIKey: ARWLUHPEWVBTRJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 387.23, ALogP 3.97, HBA 4, HBD 1, PSA 64.35, QED 0.7
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccccc2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: KFZNXVCUWNNJMQ-PVHODMMVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to human MC1R
Measurement: Ki = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 557.7, ALogP 1.16, HBA 5, HBD 4, PSA 160.14, QED 0.16
Compound (SMILES): Clc1ccc(CCn2ccnc2)cc1
InChIKey: MOYFWXULYXUBOS-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2780000 nM (pChEMBL 2.559999942779541)
Descriptors: MW 206.68, ALogP 2.78, HBA 2, HBD 0, PSA 17.82, QED 0.76
Compound (SMILES): Clc1ccc(CCCn2ccnc2)cc1
InChIKey: CLJJKXWBLJQDDT-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testis 17,20 lyase component of P450-17alpha
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 220.7, ALogP 3.17, HBA 2, HBD 0, PSA 17.82, QED 0.77
Compound (SMILES): C[C@H](CCN1CCC2(C=Cc3ccccc32)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CDTYHUXYWXPHSM-GOSISDBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in human monocyte cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 510.52, ALogP 6.43, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4ccc(OC5CCN(C)CC5)cc4)ccc3C)ccc2n1
InChIKey: IEIWHASYQUBSLR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 481.6, ALogP 5.37, HBA 6, HBD 2, PSA 79.38, QED 0.39
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O
InChIKey: YXQQNSYZOQHKHD-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase BTS1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q12051
Assay: Binding affinity to Saccharomyces cerevisiae GGPPS
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.32, ALogP 3.56, HBA 3, HBD 5, PSA 135.29, QED 0.37
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-c2ccc3nc(NC)ncc3c2)c1
InChIKey: YGLITMMDQOZAHY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 564.61, ALogP 6.2, HBA 6, HBD 3, PSA 99.25, QED 0.22
Compound (SMILES): COc1cccc(OCC#Cc2ccccn2)c1
InChIKey: NUGIZDIFZXSZAH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 239.27, ALogP 2.52, HBA 3, HBD 0, PSA 31.35, QED 0.77
Compound (SMILES): COc1cccc(OCC#Cc2cccc(C)n2)c1
InChIKey: AWOSYYCAGCWGCT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 253.3, ALogP 2.83, HBA 3, HBD 0, PSA 31.35, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](NC(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JBDNNHQZUREDCQ-MNGRFEMPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 431.53, ALogP 3.44, HBA 7, HBD 1, PSA 94.84, QED 0.73
Compound (SMILES): CCCC(CCC)C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: KPULVFIDUFPCCH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 468.05, ALogP 5.36, HBA 5, HBD 1, PSA 51.18, QED 0.62
Compound (SMILES): CCc1ccc(OC(C)CCOc2ccc(OC(C)(C)C(=O)O)cc2)c(C(=O)c2ccccc2)c1
InChIKey: ILHLGCBMPLPUEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 476.57, ALogP 5.96, HBA 5, HBD 1, PSA 82.06, QED 0.32
Compound (SMILES): C[C@H](CCOc1ccc(CCC(=O)O)c(F)c1)Oc1ccc(Cl)cc1Oc1ccccc1
InChIKey: WXCQOBJBCVSXBR-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 2224 nM (pChEMBL 5.650000095367432)
Descriptors: MW 458.91, ALogP 6.53, HBA 4, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): CCc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIKey: CIPGEDLLCCHFDI-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 468.98, ALogP 6.95, HBA 4, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)Cc1ccccc1
InChIKey: GXWODOLKOXXRLR-DSITVLBTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R transfected in HEK293 cells
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 531.66, ALogP 0.72, HBA 5, HBD 6, PSA 177.72, QED 0.11
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cccc5c4CCC5)ccc3C)ccc2n1
InChIKey: ZYDVIGWWZRPSHL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 408.51, ALogP 5.39, HBA 4, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): C[C@@H](CCN1CCC2(C=Cc3ccccc32)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CDTYHUXYWXPHSM-SFHVURJKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in human monocyte cells
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 510.52, ALogP 6.43, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC2(C=Cc3ccccc32)CC1)C1CCCCC1
InChIKey: GKIYQHDLNRLZLS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in human monocyte cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 578.64, ALogP 7.99, HBA 2, HBD 1, PSA 32.34, QED 0.34
Compound (SMILES): CCc1ccc(OC(C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
InChIKey: ONHBOWNRMGRYNP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 1529 nM (pChEMBL 5.820000171661377)
Descriptors: MW 460.57, ALogP 6.04, HBA 4, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
InChIKey: ONHBOWNRMGRYNP-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 460.57, ALogP 6.04, HBA 4, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: KLUZHUBQPREOSA-DSITVLBTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to human MC1R
Measurement: Ki = 4058 nM (pChEMBL 5.389999866485596)
Descriptors: MW 549.65, ALogP 0.86, HBA 5, HBD 6, PSA 177.72, QED 0.1
Compound (SMILES): C=CC[C@H](CCN1CCC2(C=Cc3ccccc32)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JZRTZHMQEZPWIC-JOCHJYFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in human monocyte cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 536.56, ALogP 6.98, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): c1cnc2[nH]cc(-c3ccnc(NC4CCCCC4)n3)c2c1
InChIKey: JMHQUQCLIVNTHT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 293.37, ALogP 3.76, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): O=C(NC[C@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: ZKWQIRHRFKLAAQ-DWCFPWJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human cloned M1 receptor expressed in CHO cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 592.78, ALogP 4.51, HBA 4, HBD 2, PSA 81.75, QED 0.36
Compound (SMILES): CCc1ccc(O[C@@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
InChIKey: ONHBOWNRMGRYNP-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 460.57, ALogP 6.04, HBA 4, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): CCc1ccc(OC(CC)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
InChIKey: KEUWMDZMXVQKJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 2929 nM (pChEMBL 5.53000020980835)
Descriptors: MW 474.6, ALogP 6.43, HBA 4, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCN)C1=O
InChIKey: NODFZMIIOOJXQA-ZNZIZOMTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: Ki = 4122 nM (pChEMBL 5.380000114440918)
Descriptors: MW 519.62, ALogP 1.59, HBA 5, HBD 3, PSA 121.76, QED 0.4
Compound (SMILES): CC(C)[C@H](CCN1CCC2(C=Cc3ccccc32)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QBWMDSOBTUPOTG-DEOSSOPVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in human monocyte cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 538.58, ALogP 7.06, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): CC(=O)N1CCCC(C(CCN2CCC3(C=Cc4ccccc43)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIKey: JKIMXRFLUDBYCX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in human monocyte cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 621.67, ALogP 6.67, HBA 3, HBD 1, PSA 52.65, QED 0.35
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC2(C=Cc3ccccc32)CC1)Cc1ccccc1
InChIKey: BZIBJSMRZAKWJD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in human monocyte cells
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 586.62, ALogP 7.65, HBA 2, HBD 1, PSA 32.34, QED 0.28
Compound (SMILES): c1cnc2[nH]cc(-c3ccnc(NCC4CCCCC4)n3)c2c1
InChIKey: KEBXAEFZLCNLJJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 307.4, ALogP 4.01, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): CCC(=O)N(CC)[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: HXDNRXHSGCIUEP-JTGHKJGDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells
Measurement: EC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 473.57, ALogP 3.7, HBA 7, HBD 0, PSA 103.12, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: WBBOTIMHGGUERU-AGQYDFLVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.49, ALogP 2.57, HBA 7, HBD 1, PSA 111.91, QED 0.73
Compound (SMILES): CCC(=O)N[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: XIFKPFWFJRCLFX-ZWLNRFIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells
Measurement: EC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 445.51, ALogP 2.96, HBA 7, HBD 1, PSA 111.91, QED 0.71
Compound (SMILES): CCCC(CCOc1ccc(CCC(=O)O)c(C)c1)Oc1ccc(CC)cc1C(=O)c1ccccc1
InChIKey: YLVMSBDGHFKFGT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 488.62, ALogP 6.82, HBA 4, HBD 1, PSA 72.83, QED 0.25
Compound (SMILES): C=C1CN2C3CCC2C1C(c1ccc(C)cc1)C3
InChIKey: BMNNHOAPHMYHIH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT transfected in HEK293 cells
Measurement: Ki = 7.77 nM (pChEMBL 8.109999656677246)
Descriptors: MW 239.36, ALogP 3.5, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCNC(N)=O)C1=O
InChIKey: XTFDODQXHGKUJD-ZNZIZOMTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: Ki = 6107 nM (pChEMBL 5.210000038146973)
Descriptors: MW 562.65, ALogP 1.3, HBA 5, HBD 4, PSA 150.86, QED 0.29
Compound (SMILES): CC(C)[C@@H](CCN1CCC2(C=Cc3ccccc32)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QBWMDSOBTUPOTG-XMMPIXPASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in human monocyte cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 538.58, ALogP 7.06, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): O=C(O)c1nn(Cc2cc(Br)ccc2OCc2ccccc2)cc1C(F)(F)F
InChIKey: DKTQPKSCWKNVPJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 455.23, ALogP 4.99, HBA 4, HBD 1, PSA 64.35, QED 0.57
Compound (SMILES): COC(=O)[C@@H]1C[C@H](N(C)C(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: FCIZZXSACGJLQG-WFOQEEKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 445.51, ALogP 2.92, HBA 7, HBD 0, PSA 103.12, QED 0.66
Compound (SMILES): CCC(=O)N(C)[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: SARWMCGFDDRURK-GEJGOZOKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells
Measurement: EC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 459.54, ALogP 3.31, HBA 7, HBD 0, PSA 103.12, QED 0.64
Compound (SMILES): C=C1CN2C3CCC2C1C(c1ccc(Br)cc1)C3
InChIKey: KVHKGSIWONIENO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT transfected in HEK293 cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 304.23, ALogP 3.96, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): C=C1CN2C3CCC2C1C(c1ccc(Cl)cc1)C3
InChIKey: SFVKEKBNXMUWFU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT transfected in HEK293 cells
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 259.78, ALogP 3.85, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC(c2ccc(F)cc2)CC1)C1CC1
InChIKey: QWTVAFDNGVIQDB-DEOSSOPVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in human monocyte cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 530.53, ALogP 6.78, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): CCN(C(C)=O)[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: CJODJTREZJNDLK-BYDLNXCSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells
Measurement: EC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 459.54, ALogP 3.31, HBA 7, HBD 0, PSA 103.12, QED 0.64
Compound (SMILES): CCC(=O)N(CC)[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: HXDNRXHSGCIUEP-CGPRNCPCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells
Measurement: EC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 473.57, ALogP 3.7, HBA 7, HBD 0, PSA 103.12, QED 0.6
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: ZRHYLFBORVIBEU-RACKDBBVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R
Measurement: EC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 745.86, ALogP 0.23, HBA 7, HBD 6, PSA 235.41, QED 0.06
Compound (SMILES): O=C(NC[C@@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: AFAZXESEAHMGAC-BMSWWXRLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human cloned M1 receptor expressed in CHO cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 712.12, ALogP 5.44, HBA 5, HBD 3, PSA 101.98, QED 0.26
Compound (SMILES): O=C(NCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: CNPFYHSXAKKLOF-SLGZMBILSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Antagonist activity at M3 receptor assessed as inhibition of carbachol-induced contraction of rat trachea
Measurement: Kd = 0.2239 nM (pChEMBL 9.649999618530273)
Descriptors: MW 662.75, ALogP 3.9, HBA 5, HBD 3, PSA 101.98, QED 0.3
Compound (SMILES): O=C(NCCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: AIZMFPJJDXEQKC-SXLOSVNLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human cloned M1 receptor expressed in CHO cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 676.78, ALogP 4.29, HBA 5, HBD 3, PSA 101.98, QED 0.28
Compound (SMILES): O=C(NC[C@@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: DKABYCZEFMBXSO-BMSWWXRLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human cloned M1 receptor expressed in CHO cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 662.75, ALogP 3.9, HBA 5, HBD 3, PSA 101.98, QED 0.3
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2Cc3ccccc3CN2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: AIVKUJJDLDHLNN-HMVKWVIFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to human MC1R
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 734.88, ALogP 2.17, HBA 6, HBD 5, PSA 175.25, QED 0.08
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4NC(=O)NCCN4CCOCC4)ccc3C)ccc2n1
InChIKey: QXQVIBRVLYDXEY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 607.64, ALogP 5.37, HBA 7, HBD 4, PSA 120.51, QED 0.21
Compound (SMILES): C=C1CN2C3CCC2C1C(c1ccc(I)cc1)C3
InChIKey: GAMXLCNZCZEZGS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT transfected in HEK293 cells
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 351.23, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): CCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: HFDUOBCTKDZEPL-GEJGOZOKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Effective concentration for activation of human Opioid receptor kappa 1 expressed in chinese hamster ovary cells to enhance [35S]GTP-gamma-S, binding
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 460.52, ALogP 3.78, HBA 8, HBD 0, PSA 109.11, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BLTMVAIOAAGYAR-CEFSSPBYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Effective concentration for activation of human Opioid receptor kappa 1 expressed in chinese hamster ovary cells to enhance [35S]GTP-gamma-S, binding
Measurement: EC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 390.43, ALogP 2.43, HBA 7, HBD 1, PSA 103.04, QED 0.77
Compound (SMILES): COC(=O)/C=C1/CN2C3CCC2C1C(c1ccc(C)cc1)C3
InChIKey: QRBFMQFAEQGJIW-ZROIWOOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT transfected in HEK293 cells
Measurement: Ki = 98.31 nM (pChEMBL 7.010000228881836)
Descriptors: MW 297.4, ALogP 3.04, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): COC(=O)/C=C1/CN2C3CCC2C1C(c1ccc(Br)cc1)C3
InChIKey: ZMKPUZMPYBNAFS-WQLSENKSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT transfected in HEK293 cells
Measurement: Ki = 2.94 nM (pChEMBL 8.529999732971191)
Descriptors: MW 362.27, ALogP 3.5, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)/C=C1/CN2C3CCC2C1C(c1ccc(Cl)cc1)C3
InChIKey: MOULTCTZAHHVRO-WQLSENKSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT transfected in HEK293 cells
Measurement: Ki = 18.75 nM (pChEMBL 7.730000019073486)
Descriptors: MW 317.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): O=C(NCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: IPLIEWKYFXHNMH-SLGZMBILSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human cloned M1 receptor expressed in CHO cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 608.78, ALogP 3.48, HBA 5, HBD 3, PSA 101.98, QED 0.32
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: YZQBDVJPOXNSJR-ULNSLHSMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 617.73, ALogP 1.48, HBA 5, HBD 4, PSA 163.22, QED 0.14
Compound (SMILES): O=C(O)c1cc(-c2cccs2)n(Cc2cc(Br)ccc2OCc2ccccc2)n1
InChIKey: RLKUZPFHZIJURC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 469.36, ALogP 5.7, HBA 5, HBD 1, PSA 64.35, QED 0.38
Compound (SMILES): COc1ncc(-c2ccc(F)c(C)c2)c(N2CCC(c3[nH]cnc3C)CC2)n1
InChIKey: QFLBHMYSGGBXPC-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY0
Assay: Inhibition of human NHE2 expressed in Ap1 cell line
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.45, ALogP 4.02, HBA 5, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4OC4CCN(C)CC4)ccc3C)ccc2n1
InChIKey: DGUSFVFTIHATAT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 549.6, ALogP 6.39, HBA 6, HBD 2, PSA 79.38, QED 0.29
Compound (SMILES): O=C(O)c1nn(Cc2cc(Br)ccc2OCc2ccccc2)cc1F
InChIKey: DDQCEABWCTWWBM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 405.22, ALogP 4.11, HBA 4, HBD 1, PSA 64.35, QED 0.67
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: NBLULIAPJNMHAP-VOVNARLJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Effective concentration for activation of human Opioid receptor kappa 1 expressed in chinese hamster ovary cells to enhance [35S]GTP-gamma-S, binding
Measurement: EC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 404.46, ALogP 3.08, HBA 7, HBD 0, PSA 92.04, QED 0.71
Compound (SMILES): O=C(NCCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: KFVGSPFDTINYRJ-SXLOSVNLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human cloned M1 receptor expressed in CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 622.81, ALogP 3.87, HBA 5, HBD 3, PSA 101.98, QED 0.3
Compound (SMILES): O=C(NC[C@@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: NKECRNQFOBAVDC-SVSXPMSYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human cloned M1 receptor expressed in CHO cells
Measurement: Ki > 2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 608.78, ALogP 3.48, HBA 5, HBD 3, PSA 101.98, QED 0.32
Compound (SMILES): O=C(NCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: BHAUVKSALKMKRU-SLGZMBILSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human cloned M1 receptor expressed in CHO cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 712.12, ALogP 5.44, HBA 5, HBD 3, PSA 101.98, QED 0.26
Compound (SMILES): O=C(NCCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: KXGAHULLQRZYOM-SXLOSVNLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human cloned M1 receptor expressed in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 726.14, ALogP 5.83, HBA 5, HBD 3, PSA 101.98, QED 0.23
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCCNC(N)=O)C1=O
InChIKey: CAPRWXCJSDCJMN-PVHODMMVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 576.67, ALogP 1.69, HBA 5, HBD 4, PSA 150.86, QED 0.26
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4C)ccc3C)ccc2n1
InChIKey: DEPQMFLVQJEMPL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 484.91, ALogP 6.88, HBA 4, HBD 2, PSA 66.91, QED 0.33
Compound (SMILES): Cc1cn(Cc2cc(Br)ccc2OCc2ccccc2)nc1C(=O)O
InChIKey: LCKZHHQFSLZDQW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 401.26, ALogP 4.28, HBA 4, HBD 1, PSA 64.35, QED 0.67
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](N(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QFWDZXVIJNCCSH-ASUQIVHDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Effective concentration for activation of human Opioid receptor kappa 1 expressed in chinese hamster ovary cells to enhance [35S]GTP-gamma-S, binding
Measurement: EC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 417.5, ALogP 3, HBA 7, HBD 0, PSA 86.05, QED 0.7
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](NC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: WBBOTIMHGGUERU-ASUQIVHDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells
Measurement: EC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 431.49, ALogP 2.57, HBA 7, HBD 1, PSA 111.91, QED 0.73
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIKey: ADVAKZKECLPQAL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human H2009 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 284.34, ALogP 3.56, HBA 4, HBD 1, PSA 51.22, QED 0.8