lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: CIZGZRCBMJRIFK-VRGDKWBFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against AChE from electric eel
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.72, ALogP 7, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): NCCc1ccc(OCc2ccc(C(F)(F)F)cc2)c(I)c1
InChIKey: VKROPMWPWUFEPK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 421.2, ALogP 4.39, HBA 2, HBD 1, PSA 35.25, QED 0.73
Compound (SMILES): CNCCc1ccc(OCc2ccccc2)c(I)c1
InChIKey: MAQZSKBSANEUSG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 367.23, ALogP 3.63, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CNCCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: CFDWXJABGQMTCO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 309.33, ALogP 4.05, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): O=C1CC(N2CCN(c3ccccc3O)CC2)C(=O)N1Cc1ccccc1
InChIKey: IUHCXOXBRQLSFD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.43, ALogP 1.84, HBA 5, HBD 1, PSA 64.09, QED 0.84
Compound (SMILES): NCCc1ccc(Oc2ccccc2)c(I)c1
InChIKey: GKFDZUBZKRFXNN-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 339.18, ALogP 3.58, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): CNCCc1ccc(OCc2ccccc2)cc1
InChIKey: BRJKEMHRRBVZST-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 241.33, ALogP 3.03, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CNCCc1ccc(Oc2ccc(F)cc2)c(I)c1
InChIKey: JENBSUFCESWJDB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 371.19, ALogP 3.98, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CNCCc1ccc(Oc2ccc(C(F)(F)F)cc2)c(I)c1
InChIKey: UCZBPGDDQCYHOU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.2, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): CN(C(=O)CNc1ccc(C(F)(F)F)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: QTPVIOYBCRKNIL-VQTJNVASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 421.46, ALogP 3.38, HBA 4, HBD 2, PSA 55.81, QED 0.72
Compound (SMILES): CCC(C)c1ncc(C(O)C(C)C)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: KIYFWZZYGGXOPQ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 438.41, ALogP 5.39, HBA 4, HBD 2, PSA 58.28, QED 0.6
Compound (SMILES): CCC(C)c1ncc(CNCCOC)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: RVFSZFLJRWJHQF-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 453.43, ALogP 4.43, HBA 5, HBD 2, PSA 59.31, QED 0.44
Compound (SMILES): CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: UNBKHVKAEFBHAN-IWAMNEIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against AChE from electric eel
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 446.72, ALogP 5.97, HBA 3, HBD 3, PSA 60.69, QED 0.44
Compound (SMILES): CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CCC2C3C=CC4=C[C@@H](O)C[C@H](O)[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: MVMHIMFXUANMIR-IWAMNEIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against AChE from electric eel
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 444.7, ALogP 5.74, HBA 3, HBD 3, PSA 60.69, QED 0.49
Compound (SMILES): CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C)C(C)C
InChIKey: AHQRPBWVJHINRW-XHVUHYHXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against AChE from electric eel
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 426.69, ALogP 7.12, HBA 2, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O
InChIKey: BDLLIPYDNFENMY-ZDUSSCGKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta transfected in HEK293 cells
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CN(C(=O)CNc1ccc(Cl)c(Cl)c1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: KZHXTQLIQQXDLK-FXAWDEMLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 422.36, ALogP 3.67, HBA 4, HBD 2, PSA 55.81, QED 0.72
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O
InChIKey: SSDRFTJAKXCHTF-ZDUSSCGKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of Gal4-fused human PPARdelta expressed in HEK293 cells after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CC[C@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O
InChIKey: SSDRFTJAKXCHTF-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of Gal4-fused human PPARdelta expressed in HEK293 cells after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CN(C(=O)CNc1ccc([N+](=O)[O-])cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: VXIVRXFVALQQLI-VQTJNVASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 398.46, ALogP 2.27, HBA 6, HBD 2, PSA 98.95, QED 0.52
Compound (SMILES): CC(C)(O)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1
InChIKey: YRAQEMCYCSSHJG-NSHDSACASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 246.26, ALogP 1.87, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C
InChIKey: YXXHYKUZOXXRTH-RARRPLSXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against AChE from electric eel
Measurement: Ki = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 440.67, ALogP 6.78, HBA 3, HBD 1, PSA 38.69, QED 0.38
Compound (SMILES): CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C
InChIKey: ZFRLPKWDPDXIMP-BLDYNFBXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against AChE from electric eel
Measurement: Ki = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 410.69, ALogP 7.58, HBA 1, HBD 1, PSA 20.23, QED 0.46
Compound (SMILES): CC(C)c1ncc(COCCCCc2nnn[nH]2)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: AKFLHAHWVBKFNI-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 506.45, ALogP 4.36, HBA 7, HBD 2, PSA 101.74, QED 0.31
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c(-c2ccncc2)n1
InChIKey: NZKHWOTVMGSKLS-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 459.35, ALogP 4.42, HBA 6, HBD 1, PSA 77.24, QED 0.45
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c(C(C)CC)n1
InChIKey: OWVMBSXXEMJSDK-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 438.37, ALogP 4.87, HBA 5, HBD 1, PSA 64.35, QED 0.52
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2F)c1)C(=O)O
InChIKey: GJONLXVNIVHKMN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta transfected in HEK293 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O
InChIKey: JLGDOBIVWHHFDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta transfected in HEK293 cells
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(F)c(C(F)(F)F)c2)c1)C(=O)O
InChIKey: FSNBSTGIRFARMU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta transfected in HEK293 cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2scnc2CCc2noc3ccccc23)cc1
InChIKey: AMQHAFRDASCEOX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.52, ALogP 5.62, HBA 5, HBD 1, PSA 68.02, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2scnc2CCc2ccncc2)cc1
InChIKey: LDIWKOWDWDYZMW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 365.5, ALogP 4.87, HBA 4, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)c2scnc2CCc2ccncc2)c(F)c1
InChIKey: AGGJJUDCDYBLHH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 341.41, ALogP 4.02, HBA 4, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1scnc1CCc1ccncc1
InChIKey: UHBAGGNPCCDGLV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 353.4, ALogP 3.3, HBA 6, HBD 1, PSA 73.34, QED 0.76
Compound (SMILES): CN(C(=O)CNc1ccc(C#N)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: OFWFFTWMIACSFG-LEWJYISDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 378.48, ALogP 2.24, HBA 5, HBD 2, PSA 79.6, QED 0.77
Compound (SMILES): COC(=O)c1c(OC)c2ccccc2c2oc3c(c12)C(=O)c1ccccc1C3=O
InChIKey: UOWBWTAGELTSTG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1 kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.36, ALogP 4.16, HBA 6, HBD 0, PSA 82.81, QED 0.42
Compound (SMILES): COC(=O)c1c(OCCN(C)C)c2ccccc2c2oc3c(c12)C(=O)c1ccccc1C3=O
InChIKey: LAGLTBCHFAHIEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 kinase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 443.46, ALogP 4.09, HBA 7, HBD 0, PSA 86.05, QED 0.38
Compound (SMILES): CC(=O)Nc1c(C(C)=O)c(=O)n(CCO)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: JOSUFAGDYSRBJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at the CB2 receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 544.82, ALogP 5.84, HBA 6, HBD 2, PSA 101.29, QED 0.3
Compound (SMILES): CC(=O)Nc1c(C(C)=O)c(O)nc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: PUNSHQSKVLQETC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at the CB2 receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 500.77, ALogP 6.79, HBA 5, HBD 2, PSA 92.18, QED 0.3
Compound (SMILES): COCC(=O)Nc1c(C(C)=O)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: OUGDMJNQRYKRBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at the CB2 receptor
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 544.82, ALogP 6.02, HBA 6, HBD 1, PSA 90.29, QED 0.3
Compound (SMILES): O=Cc1ccc(O)c([N+](=O)[O-])c1
InChIKey: YTHJCZRFJGXPTL-UHFFFAOYSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P80404
Assay: Inhibitory activity against GABAT
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 167.12, ALogP 1.11, HBA 4, HBD 1, PSA 80.44, QED 0.41
Compound (SMILES): C=CC(=O)c1ccc(O)cc1
InChIKey: NKPPNPJUBLEKAD-UHFFFAOYSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P80404
Assay: Inhibitory activity against GABAT
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 148.16, ALogP 1.76, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1scnc1CCc1cnoc1
InChIKey: KNWXVPAOUWNWFO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 368.25, ALogP 4.48, HBA 5, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): CC(C)c1ncc(COCCCCCC#N)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: CQDZYTGGBOSBHU-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 477.45, ALogP 5.91, HBA 5, HBD 1, PSA 71.07, QED 0.34
Compound (SMILES): CC(=O)Nc1c(N(C)C)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: FVTHLZNPYMZQAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at the CB2 receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 515.83, ALogP 6.25, HBA 5, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2scnc2CCc2ccnc3ccccc23)cc1
InChIKey: SMSPSBPTIAPATO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 415.56, ALogP 6.03, HBA 4, HBD 1, PSA 54.88, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2scnc2CCc2ccc3ccccc3n2)cc1
InChIKey: PTQXSLKSQOHQPJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.56, ALogP 6.03, HBA 4, HBD 1, PSA 54.88, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1scnc1CCc1ccncc1
InChIKey: INSHFSYSJAHGNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 388.29, ALogP 4.34, HBA 4, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): CN(C(=O)CNc1cccc(C#N)c1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: PZNGKNZTWWIFKL-LEWJYISDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 378.48, ALogP 2.24, HBA 5, HBD 2, PSA 79.6, QED 0.77
Compound (SMILES): CN(C(=O)CNc1ccccc1C#N)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: SDBHDSGCDUMYDF-PZJWPPBQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 378.48, ALogP 2.24, HBA 5, HBD 2, PSA 79.6, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1scnc1CCc1ccc2ccccc2n1
InChIKey: CVCPCRLEQDZTSL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.9, ALogP 5.38, HBA 4, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): CC(C)c1ccc(NC(=O)c2scnc2CCc2cnoc2)cc1
InChIKey: KKAIKKAIYIYIEA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 341.44, ALogP 4.29, HBA 5, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): CN(CC(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)c1ccccc1
InChIKey: LCKIWMSXZXWUFF-LEWJYISDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 367.49, ALogP 2.39, HBA 4, HBD 1, PSA 47.02, QED 0.82
Compound (SMILES): CCCOc1c(C(=O)OC)c2c3c(oc2c2ccccc12)C(=O)c1ccccc1C3=O
InChIKey: NHXCJEMYPNRVLD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1 kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.41, ALogP 4.94, HBA 6, HBD 0, PSA 82.81, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1scnc1CCc1ccncc1
InChIKey: BQMQEANQUOYMOW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 378.28, ALogP 4.88, HBA 4, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1scnc1CCc1cnoc1
InChIKey: UVRYYKGMYLOKAL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 401.8, ALogP 4.84, HBA 5, HBD 1, PSA 68.02, QED 0.66
Compound (SMILES): COCCn1c(=O)c(C(C)=O)c(NC(C)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc21
InChIKey: FBTJXTNIWICRLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at the CB2 receptor
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 558.85, ALogP 6.5, HBA 6, HBD 1, PSA 90.29, QED 0.26
Compound (SMILES): COc1c(NC(C)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: BRJYGKRICFKEAO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at the CB2 receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 502.79, ALogP 6.19, HBA 5, HBD 1, PSA 73.22, QED 0.36
Compound (SMILES): CC(=O)Nc1c(C)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: MHXCSCGWSMXWKK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at the CB2 receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 486.79, ALogP 6.49, HBA 4, HBD 1, PSA 63.99, QED 0.36
Compound (SMILES): CC(=O)Nc1c(C(C)=O)c(=O)n(CC2CCCO2)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: IRUIMNBPEZGQNR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at the CB2 receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 584.89, ALogP 7.03, HBA 6, HBD 1, PSA 90.29, QED 0.25
Compound (SMILES): CC(C)c1ccc(NC(=O)c2scnc2CCc2ccncc2)cc1
InChIKey: CRENDBZETJAMRD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 351.48, ALogP 4.7, HBA 4, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): CCC(C)c1ncc(C(O)c2ccccc2)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: BIUOUNYSALWNIX-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 472.43, ALogP 5.78, HBA 4, HBD 2, PSA 58.28, QED 0.45
Compound (SMILES): CC(=O)N(CC(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)c1ccccc1
InChIKey: SJHKJRARQHDQKM-FCHUYYIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 395.5, ALogP 2.31, HBA 4, HBD 1, PSA 64.09, QED 0.78
Compound (SMILES): CC(=O)Nc1c(C(C)C)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: RNMRJQUHDLMTCB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at the CB2 receptor
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 514.84, ALogP 7.31, HBA 4, HBD 1, PSA 63.99, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2scnc2CCc2cnoc2)cc1
InChIKey: FQOHPYXGUDBOTN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.46, ALogP 4.47, HBA 5, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1scnc1CCc1ccncc1
InChIKey: OOSJKYVNWICOCS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 411.84, ALogP 5.25, HBA 4, HBD 1, PSA 54.88, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2scnc2CCc2cnoc2)c(F)c1
InChIKey: KFBJPQREQLLUNY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 331.37, ALogP 3.62, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): COC(=O)CCc1cnc(C(C)C)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: DGEBBEBLKPMGAN-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 438.37, ALogP 4.41, HBA 5, HBD 1, PSA 64.35, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1scnc1CCc1ccnc2ccccc12
InChIKey: CLKJOWKUOMKGSN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 393.9, ALogP 5.38, HBA 4, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CCc4ccccc43)CC2)cc(C(F)(F)F)n1
InChIKey: LZCAZQHEQOBNGY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 489.59, ALogP 4.67, HBA 5, HBD 0, PSA 52.57, QED 0.55
Compound (SMILES): CC(=O)Nc1c(C(C)=O)c(=O)n(CC(C)C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: JBQWPLWSNHELFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at the CB2 receptor
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 556.88, ALogP 7.51, HBA 5, HBD 1, PSA 81.06, QED 0.25
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1scnc1CCc1ccncc1
InChIKey: DPGSHJNUIUYMMW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 394.5, ALogP 3.41, HBA 6, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): CC(=O)c1c(NC(=O)CO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: XNWFTRFDCMFMOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at the CB2 receptor
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 530.8, ALogP 5.36, HBA 6, HBD 2, PSA 101.29, QED 0.34
Compound (SMILES): CC(=O)c1c(C)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: VABNDCKQSCMHJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at the CB2 receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 471.77, ALogP 6.74, HBA 4, HBD 0, PSA 51.96, QED 0.31
Compound (SMILES): CN(C(=O)CNc1ccc(NS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: XNTWBVQHBKQHRL-LEWJYISDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 446.57, ALogP 1.74, HBA 6, HBD 3, PSA 101.98, QED 0.54
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(NCC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
InChIKey: JUNLAJSELSMNNJ-XZOQPEGZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 474.63, ALogP 2.52, HBA 6, HBD 3, PSA 101.98, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1scnc1CCc1ccncc1
InChIKey: HDOCUDLZEJKKPA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 5.37, HBA 5, HBD 1, PSA 64.11, QED 0.45
Compound (SMILES): CCN(CC)CCOc1c(C(=O)OC)c2c3c(oc2c2ccccc12)C(=O)c1ccccc1C3=O
InChIKey: OHYFDYUPUPHUDP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 kinase
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.51, ALogP 4.87, HBA 7, HBD 0, PSA 86.05, QED 0.31
Compound (SMILES): COC(=O)c1c(OCCCN(C)C)c2ccccc2c2oc3c(c12)C(=O)c1ccccc1C3=O
InChIKey: QROZNTBKLCEHDK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 kinase
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 457.48, ALogP 4.48, HBA 7, HBD 0, PSA 86.05, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Cc2ccccc2)cc1)c1scnc1CCc1ccncc1
InChIKey: FQOITHDQVNSWTM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.52, ALogP 5.17, HBA 4, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): COC(=O)c1c(OCCN2CCCC2)c2ccccc2c2oc3c(c12)C(=O)c1ccccc1C3=O
InChIKey: MPRJXIBHCLPEPI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 kinase
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 469.49, ALogP 4.62, HBA 7, HBD 0, PSA 86.05, QED 0.35
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1scnc1CCc1cnoc1
InChIKey: ATTGFYAFMOTITM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.81, ALogP 4.34, HBA 6, HBD 1, PSA 77.25, QED 0.6
Compound (SMILES): CCOC(=O)C(C)Cc1cnc(C(C)C)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: UQXPEJBBTNQSQJ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 466.42, ALogP 5.05, HBA 5, HBD 1, PSA 64.35, QED 0.46
Compound (SMILES): CN(CC(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)c1ccc(C#N)cc1
InChIKey: KHCINLLTNWVGDL-FCHUYYIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 392.5, ALogP 2.26, HBA 5, HBD 1, PSA 70.81, QED 0.78
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1scnc1CCc1ccncc1
InChIKey: WXIKJWRTWUAZJZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 409.85, ALogP 4.74, HBA 5, HBD 1, PSA 64.11, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)c2scnc2CCc2cnoc2)c1
InChIKey: XIINVNWGRZOSTQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.38, ALogP 3.48, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): CC(C)c1ncc(CCC(=O)O)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: FOHFIUWBLJLUNE-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 424.34, ALogP 4.33, HBA 4, HBD 2, PSA 75.35, QED 0.68
Compound (SMILES): CC(=O)Nc1c(C(C)=O)c(=O)n(Cc2ccccc2)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: PPIIUDQSAOROOZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at the CB2 receptor
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 590.89, ALogP 7.9, HBA 5, HBD 1, PSA 81.06, QED 0.2
Compound (SMILES): Cc1cc(=O)oc2cc(OC3CCCC3=O)ccc12
InChIKey: UDCMJKJFGCMHHR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 258.27, ALogP 2.6, HBA 4, HBD 0, PSA 56.51, QED 0.78
Compound (SMILES): COc1c(OC2CCCCC2=O)ccc2c(C)cc(=O)oc12
InChIKey: LPPHCEWGXVOJEM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by fluorimetric method
Measurement: IC50 = 15450 nM (pChEMBL 4.809999942779541)
Descriptors: MW 302.33, ALogP 3, HBA 5, HBD 0, PSA 65.74, QED 0.82
Compound (SMILES): COc1c(OCC(C)=O)ccc2cc(NC(C)=O)c(=O)oc12
InChIKey: BPSQKFACFYVPBO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by fluorimetric method
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 305.29, ALogP 1.73, HBA 6, HBD 1, PSA 94.84, QED 0.85
Compound (SMILES): CC(=O)c1c(N(C)C)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: UWQVZDDDOKWIOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at the CB2 receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 500.81, ALogP 6.5, HBA 5, HBD 0, PSA 55.2, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1scnc1CCc1cnoc1
InChIKey: HPGOEMWDBCJDOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 333.8, ALogP 3.82, HBA 5, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): CC(=O)c1c(N)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: PCAFDAFQSCZHCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at the CB2 receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 472.76, ALogP 6.01, HBA 5, HBD 1, PSA 77.98, QED 0.37
Compound (SMILES): CC(=O)Nc1c(C#N)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: WUKAECDVNMFOSF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at the CB2 receptor
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 497.77, ALogP 6.06, HBA 5, HBD 1, PSA 87.78, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1scnc1CCc1noc2ccccc12
InChIKey: TWYDWDXNSAXLDL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.86, ALogP 4.98, HBA 5, HBD 1, PSA 68.02, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1scnc1CCc1ccncc1
InChIKey: OHULTBSHVBNCQY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 343.84, ALogP 4.23, HBA 4, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CC(=O)Nc1cc(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: AAIQXNZXWNXHSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at the CB2 receptor
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 472.76, ALogP 6.19, HBA 4, HBD 1, PSA 63.99, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)c2scnc2CCc2ccncc2)c1
InChIKey: ZWYIJBSDKBGWSF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 323.42, ALogP 3.88, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): Cc1ccccc1NC(=O)c1scnc1CCc1cnoc1
InChIKey: FTSJCDOJMLAHON-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.38, ALogP 3.48, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): Cc1ccccc1NC(=O)c1scnc1CCc1ccncc1
InChIKey: CTLMDBPBGZGGPL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.42, ALogP 3.88, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): CCC(C)c1ncc(CCC(=O)O)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: LMISZOHBOVWDSZ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 438.37, ALogP 4.72, HBA 4, HBD 2, PSA 75.35, QED 0.61
Compound (SMILES): CN(C(=O)CNc1ccc(CNS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: KSJVLVHZBFRYDV-FCHUYYIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 460.6, ALogP 1.41, HBA 6, HBD 3, PSA 101.98, QED 0.5
Compound (SMILES): CN(C(=O)CNc1cccc(CNS(C)(=O)=O)c1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: BLMDGUGNBCFZME-FCHUYYIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 460.6, ALogP 1.41, HBA 6, HBD 3, PSA 101.98, QED 0.5
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1scnc1CCc1cnoc1
InChIKey: HHPZWHLDBBZKPQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.46, ALogP 3.01, HBA 7, HBD 1, PSA 80.49, QED 0.7
Compound (SMILES): CCC(C)c1ncc(/C=C/C(=O)OC)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: TVPIGTRFTZDWSD-MDZDMXLPSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 450.38, ALogP 4.88, HBA 5, HBD 1, PSA 64.35, QED 0.39
Compound (SMILES): CCC(C)c1ncc(CCC(=O)OC)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: APJPJJBRRATHFI-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 452.4, ALogP 4.8, HBA 5, HBD 1, PSA 64.35, QED 0.48
Compound (SMILES): CN(C(=O)CNc1ccccc1CNS(C)(=O)=O)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: CZRUZDAXOWSVEH-RBBKRZOGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 460.6, ALogP 1.41, HBA 6, HBD 3, PSA 101.98, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)c1scnc1CCc1ccncc1
InChIKey: KWBVYWZQUCAOBE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.49, ALogP 5.24, HBA 4, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): C/C(=C\CN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1)CN1C(=O)CCc2ccccc21
InChIKey: PKOUVYCYGDKEDL-YBFXNURJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 501.6, ALogP 4.84, HBA 5, HBD 0, PSA 52.57, QED 0.55
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CCCCC2)cc1
InChIKey: ZAVGJTCHPQJARU-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to bradykinin B2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.5, ALogP 4.53, HBA 4, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CCCC2)cc1
InChIKey: JYRYTSKKITUYMX-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to bradykinin B2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 462.47, ALogP 4.14, HBA 4, HBD 2, PSA 84.5, QED 0.61
Compound (SMILES): CC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: UYDKZSOZIDJSJS-QTGUNEKASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 337.51, ALogP 5.01, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): C[C@H](CCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1)CN1C(=O)CCc2ccccc21
InChIKey: BVXJKDHFRHNSRI-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 503.61, ALogP 4.92, HBA 5, HBD 0, PSA 52.57, QED 0.56
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CCC2)cc1
InChIKey: VBYMLLYILIUSCD-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to bradykinin B2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.44, ALogP 3.75, HBA 4, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: KGGHNNBMUDVWMS-BPUDTRNYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.53, ALogP 5.4, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](c2ccccc2)C[C@@]1(C)c1cccc(O)c1
InChIKey: OSWHXGQRTJIDDD-NJTBCWBZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 385.55, ALogP 5.98, HBA 2, HBD 1, PSA 23.47, QED 0.58
Compound (SMILES): C[C@@H](CCCN1C(=O)CCc2ccccc21)N1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1
InChIKey: HSONZWPNORZWDX-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 503.61, ALogP 5.06, HBA 5, HBD 0, PSA 52.57, QED 0.55
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCN3C(=O)COc4ccccc43)CC2)cc(C(F)(F)F)n1
InChIKey: FPIUKAAHOYRXRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 491.56, ALogP 4.12, HBA 6, HBD 0, PSA 61.8, QED 0.57
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](Cc2ccccc2)C[C@@]1(C)c1cccc(O)c1
InChIKey: RYZDUFJVVMVCJX-QBMXVRPASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 399.58, ALogP 5.85, HBA 2, HBD 1, PSA 23.47, QED 0.56
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](CCc2ccccc2)C[C@@]1(C)c1cccc(O)c1
InChIKey: QXGODTNSOZTPPI-TZIIFLTASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.61, ALogP 6.24, HBA 2, HBD 1, PSA 23.47, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC(C)C
InChIKey: PLCOPSHWDAKIJP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh7 cells
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 425.51, ALogP 3.62, HBA 6, HBD 2, PSA 100.76, QED 0.66
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNC(=O)C(C)(C)NC(=O)CC(F)(F)F)cc1
InChIKey: VXWUBIQOYBQHGZ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to bradykinin B2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.43, ALogP 3.6, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCCc1ccccc1
InChIKey: PQPOQASWNKXWGE-QUURXOELSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 365.56, ALogP 5.79, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1C
InChIKey: MNGYQAYMFXQRBL-YSVLISHTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 261.41, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CC
InChIKey: BBWJYOVFJGUTSY-YXJHDRRASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 275.44, ALogP 4.18, HBA 2, HBD 1, PSA 23.47, QED 0.89