lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CCC(C(=O)O)C1
InChIKey: QVDWMUNEMKEXNZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 383.83, ALogP 4.18, HBA 4, HBD 1, PSA 68.53, QED 0.74
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VRRWZSTUYYSDCY-DRRBYMECSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 1520.79
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@H]2CCN2)c1
InChIKey: TVQVEBXIMQEOQV-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-Epibatidine from rat alpha4beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 258.36, ALogP 2.67, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1
InChIKey: TVQVEBXIMQEOQV-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 258.36, ALogP 2.67, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@H]2CCCN2)c1
InChIKey: CZWUYUYQOZHEAK-MRXNPFEDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-Epibatidine from rat alpha4beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 272.39, ALogP 3.06, HBA 3, HBD 1, PSA 34.15, QED 0.66
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCCN2)c1
InChIKey: CZWUYUYQOZHEAK-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]-Epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 272.39, ALogP 3.06, HBA 3, HBD 1, PSA 34.15, QED 0.66
Compound (SMILES): Cc1ncc(C#CC2CC2)cc1OC[C@@H]1CCN1
InChIKey: SPTQZFUOJBUHQA-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]-Epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 242.32, ALogP 1.89, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): Cc1ncc(C#CCCCCO)cc1OC[C@@H]1CCN1
InChIKey: SOEBPVQMXRKIOZ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]-Epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 274.36, ALogP 1.64, HBA 4, HBD 2, PSA 54.38, QED 0.61
Compound (SMILES): Cc1ncc(C#CCCCCF)cc1OC[C@@H]1CCN1
InChIKey: JFPXLNSBLNDHFH-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]-Epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 276.35, ALogP 2.62, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): Cc1ncc(C#CCCCCCl)cc1OC[C@@H]1CCN1
InChIKey: CCEBJZRLEVFTNS-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-Epibatidine from rat alpha7 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 292.81, ALogP 2.89, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): C[C@@H](NC(=O)C[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1ccc(O)cc1
InChIKey: JSXDYCAVWGVFLX-SDOQUPDNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 922.05, ALogP -0.34, HBA 11, HBD 11, PSA 313.27, QED 0.04
Compound (SMILES): C[C@H](CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: AZMWAHGYNUNWBB-KPPTUHEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 922.05, ALogP -0.34, HBA 11, HBD 11, PSA 313.27, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VJTRLNGWCWXROJ-KPPTUHEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 922.05, ALogP -0.34, HBA 11, HBD 11, PSA 313.27, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](CC(N)=O)Cc1ccccc1
InChIKey: GTHUQSLVJIYHHG-SDOQUPDNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: IC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 922.05, ALogP -0.34, HBA 11, HBD 11, PSA 313.27, QED 0.04
Compound (SMILES): CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIKey: OQPYDZQJBICVMH-SYYKKAFVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5-HT2B receptor transfected in CHO cell assessed as decrease in 5-HT-induced IP1 production preincubated for 5 mins before 5-HT addition measured after 30 mins by HTRF detection method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 439.6, ALogP 2.65, HBA 5, HBD 1, PSA 60.82, QED 0.75
Compound (SMILES): CC1=CC(C)=[N+]2C1=C(c1ccc(OCCCN3CCCCC3)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIKey: HPRWHXGAJGUOCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2short receptor expressed in CHO-K1 cells
Measurement: Ki = 1971 nM (pChEMBL 5.710000038146973)
Descriptors: MW 465.4
Compound (SMILES): CC/C(C)=C1\OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O
InChIKey: WHIKSLGSXKIHCA-IGCCMALHSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of bacterial InhA harboring S94A mutant using 2-trans-octenoyl-CoA or 2-trans-dodecenoyl-CoA as substrate
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 540.57, ALogP 1.18, HBA 10, HBD 4, PSA 177.04, QED 0.32
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)N2CCNCC2)cc1
InChIKey: XLGGPHXVLBTVEQ-HUSNPGIHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 617.74, ALogP -0.05, HBA 10, HBD 7, PSA 189.5, QED 0.17
Compound (SMILES): Cc1cc(CCCC(=O)NC(C)(C)C(=O)N2CCNCC2)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C
InChIKey: HZIRWWOSGYBPSU-RHBSMATHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 631.77, ALogP 0.26, HBA 10, HBD 7, PSA 189.5, QED 0.17
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O
InChIKey: IYLBMSHZRRWSRM-FALOATQWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of FITC-Ahx-DPPLHSpTAI-NH2 binding to Plk1 PBD (unknown origin) expressed in bacterial expression system measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 675.63, ALogP -2.48, HBA 10, HBD 9, PSA 289.68, QED 0.08
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1
InChIKey: VMJFTOSOFDEKTM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET M1250T mutant (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 471.54, ALogP 3.16, HBA 7, HBD 1, PSA 106.84, QED 0.41
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KIRVLPVFDKQTQF-QLFNPVIXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1646.95
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KIRVLPVFDKQTQF-BVSPDFHBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 1646.95
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NEZJXKKVAAYZDD-FGKMWJJFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1672.99
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: HCEITYKMCSXXGB-RSXGRFIASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1569.86
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GZWGEWCWRAMJIB-TWLSXMBOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 1645.96
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PRYYHHFRVDNBGC-HOFFULRPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1595.9
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VEILVGZVAAYSGV-LPUQDNEISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 10350 nM (pChEMBL 4.989999771118164)
Descriptors: MW 1585.87
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC1=O
InChIKey: APKRYKHCQYCPOP-GWRXOYJXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 1559.83
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QYTCKLVMQSPBHM-XBDJTHPXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1685.99
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JSYBMOUNBDELGQ-OBCYGROVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1685.99
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccc(I)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DQERTDAJMWQGCP-JCSVUNJHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1761.82
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JNZZLOWHYPHQNM-SDPBZCNWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1712.02
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](C)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WZWRPPXTHKSPII-YVFDGVDHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 1550.82
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCCN)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NWHFBPXVJZXMAY-UQNATJPTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 1607.91
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OPOVMSXOYHIUDD-UQNATJPTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 1649.95
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)[C@]23CCCN2C(=O)[C@@H](CSCC3=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UPVUZHSJQHSUQD-DQRIJPQFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 1547.81
Compound (SMILES): CC(C)(C)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: FJKDUHWEJJLMQP-KDAQYEFXSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.07, ALogP 1.58, HBA 7, HBD 4, PSA 175.97, QED 0.33
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N1CC[C@H]1C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: RGINHWLPKMMZFM-HNRLDMCXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 (unknown origin)
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 638.7, ALogP 0.41, HBA 9, HBD 5, PSA 225.58, QED 0.19
Compound (SMILES): Cn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: MKSKJVIBSRUWSZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.51, ALogP 4.01, HBA 8, HBD 1, PSA 109.9, QED 0.49
Compound (SMILES): O=C1OC(c2cc(I)c(O)c(I)c2)(c2c(I)cc(O)cc2I)c2ccccc21
InChIKey: FSEVMRBUPGTANR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of vasopressin-stimulated vasopressin V2 receptor in human HTLA cells pre-incubated for 20 mins with Tween-80-treated compound solution measured on day 4 by beta arrestin-recruitment mediated luciferase reporter gene assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 821.91, ALogP 5.98, HBA 4, HBD 2, PSA 66.76, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: BHQDUEIUHBHLON-JGGKKDDOSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated fluorescein-Abeta-(1-40)-Lys-biotin degradation
Measurement: Ki = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 759.82, ALogP -0.34, HBA 9, HBD 12, PSA 314.94, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@@H](O)C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: BHQDUEIUHBHLON-GXPIJPPGSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated FRET1 degradation
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 759.82, ALogP -0.34, HBA 9, HBD 12, PSA 314.94, QED 0.02
Compound (SMILES): C=CCOC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1
InChIKey: RGXAXYLGCICSGR-UXHICEINSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated FRET1 degradation
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 469.54, ALogP 1.37, HBA 6, HBD 6, PSA 166.63, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CCC(=O)O)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NO
InChIKey: NGBDRUKCEWTPAF-YXINZVNLSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated FRET1 degradation
Measurement: Ki = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 701.79, ALogP 0.52, HBA 8, HBD 11, PSA 277.64, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CCC(=O)O)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NO
InChIKey: CMVUAWOMMQTCFN-FPCALVHFSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated FRET1 degradation
Measurement: Ki = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 678.75, ALogP -0.25, HBA 9, HBD 11, PSA 282.08, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N(C(=O)c1ccccc1)[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NO
InChIKey: VZHNNIDQCHBLRE-WNDGNIDMSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated FRET1 degradation
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1064.19
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](CC(=O)O)NC(=O)CC[C@H](C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)NO)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: ZCHFLKADFJILAX-LZAOUXPHSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated FRET1 degradation
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1352.53
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: BZKOMDWHRRVIDX-GKIXMTHWSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated FRET1 degradation
Measurement: Ki = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 743.82, ALogP 0.69, HBA 8, HBD 11, PSA 294.71, QED 0.02
Compound (SMILES): C[n+]1c(C#CCOc2ccc(Cl)cc2)cccc1C#CCOc1ccc(Cl)cc1
InChIKey: GNMYWKHLMGDVKX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 8877 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.32, ALogP 4.68, HBA 2, HBD 0, PSA 22.34, QED 0.45
Compound (SMILES): C[n+]1c(CCCOc2ccc(Cl)cc2)cccc1CCCOc1ccc(Cl)cc1
InChIKey: KVXDNUSQIINBHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 431.38, ALogP 5.84, HBA 2, HBD 0, PSA 22.34, QED 0.3
Compound (SMILES): Clc1ccc(OCCCc2cccc(CCCOc3ccc(Cl)cc3)n2)cc1
InChIKey: QPMAINVCDSPOOY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 6631 nM (pChEMBL 5.179999828338623)
Descriptors: MW 416.35, ALogP 6.41, HBA 3, HBD 0, PSA 31.35, QED 0.36
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: KSTGTGUMVOFPSQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of full-length rat GST-tagged CK1delta using alpha-casein as substrate after 30 mins in presence of [gamma-32P]-ATP by Cherenkov counting method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 520.58, ALogP 5.24, HBA 8, HBD 1, PSA 76.88, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: NPQYORAPVDDBMZ-RRKGXFBGSA-N
Target: Caspase-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51878
Assay: Inhibition of caspase-5 (unknown origin)
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 667.78, ALogP 0.74, HBA 9, HBD 6, PSA 240.16, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: NFNHDUDACIDJAE-GQNWZVDISA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase-7 (unknown origin)
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 754.86, ALogP 1.8, HBA 9, HBD 7, PSA 255.95, QED 0.09
Compound (SMILES): CCOC(=O)/C=C/[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1)C(C)C
InChIKey: YPVHLSJXDPMUQA-FXWAWSABSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 668.7, ALogP 1.83, HBA 9, HBD 6, PSA 226.53, QED 0.1
Compound (SMILES): CCCC(=O)C1CCN(c2ncnc3c2CN(C(=O)c2ccc(-c4ccccc4)cc2)CC3)CC1
InChIKey: CJZGRIRZVHNUSM-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  21 nM (pChEMBL 7.677999973297119)
Descriptors: MW 468.6, ALogP 4.93, HBA 5, HBD 0, PSA 66.4, QED 0.51
Compound (SMILES): CC(C)NCCN(C(C)C)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: IHYZMEAZAIFMTN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPK8
Assay: Antagonist activity at mouse TRPV4 expressed in HEK293 cells assessed as inhibition of 4alpha-PDD-induced intracellular calcium after 10 mins in presence of 45Ca2+ by microbeta liquid scintillation counting method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 353.32, ALogP 3.39, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIKey: PIHSZIXJTORHOL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Functional Assay: For functional expression of TRPM8, the full-length cDNA encoding human and rat TRPM8 are subcloned into pCI-NEO mammalian expression vectors. The expression constructs are transiently transfected into HEK293 cells according to the FuGENE 6 Transfection Reagent (ROCHE) instructions. Within twenty-four hours, transiently transfected cells are harvested and either seeded directly into assay plate or cryopreserved for future usage.Transfected cells may be either cryopreserved or freshly transfected and plated into clearbase poly-D-lysine coated 384-well plates (BD Biosciences, NJ, USA) at a density of 10,000 cells per well in culture medium and grown overnight. The following day, all medium is removed and the cells are incubated with 52 uL of 0.5x Calcium 3 Dye (Molecular Devices) prepared in complete assay buffer containing 20 mM HEPES, 0.1% BSA, and 2.5 mM probenecid at 37Â° C. for thirty five minutes. The cells are then incubated for an additional fifteen minutes at room temperature before initiating experiments. Following incubation, plates are inserted into a FDSS instrument, where cells were challenged with compounds of the formula (I) (at varying concentrations) and intracellular Ca2+ are measured for 5 min prior to the addition of icilin at the EC80concentration IC50 values for compounds of the formula (I) are determined from eight point dose-response studies.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 523.53, ALogP 6.46, HBA 4, HBD 1, PSA 74.68, QED 0.29
Compound (SMILES): O=C1[C@@H](N2CC[C@H](c3cc(Cl)cc(Cl)c3)C2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: YGHCKDOMNUKAHH-BTYIYWSLSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of NaV1.3 (unknown origin) expressed in HEK293 cells by CC2-DMPE/DiSBAC2(3) dye-based FRET assay
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 537.49, ALogP 4.85, HBA 6, HBD 1, PSA 82.61, QED 0.49
Compound (SMILES): Cc1nocc1C(=O)Nc1ccc(-c2ccccc2OC(F)(F)F)c(N)n1
InChIKey: LJBDZHNZGFGQNL-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by IonWorks Quattro selectivity assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 378.31, ALogP 3.78, HBA 6, HBD 2, PSA 103.27, QED 0.72
Compound (SMILES): COc1cccc(N(C)C(=O)c2ccc(-c3cccc(OC)c3F)s2)c1
InChIKey: XXGYSORRVIEKQF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human placental microsomal fraction using [3H]E2 as substrate assessed as formation of E1 by HPLC analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 371.43, ALogP 4.85, HBA 4, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: JUCACKLNHTWUCA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1058 nM (pChEMBL 5.980000019073486)
Descriptors: MW 494.34, ALogP 4.92, HBA 7, HBD 1, PSA 99, QED 0.41
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F
InChIKey: BZHXHYQSHOIRAH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 530.91, ALogP 6, HBA 7, HBD 1, PSA 94.07, QED 0.31
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: WAHPFNHELVVPSZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 26588 nM (pChEMBL 4.579999923706055)
Descriptors: MW 499.38, ALogP 5.58, HBA 7, HBD 1, PSA 86.11, QED 0.37
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: KUEGRSXKAHKHIA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 465.92, ALogP 4.32, HBA 8, HBD 1, PSA 99, QED 0.45
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(F)cccc3F)CCC(F)(F)CC2)CC1
InChIKey: FGMUHFCARDYHEJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.54, ALogP 3, HBA 4, HBD 1, PSA 69.72, QED 0.61
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N(C)c3cccc(OC)c3)s2)c1
InChIKey: BTXOYSPNQOWPQS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human placental microsomal fraction using [3H]E2 as substrate assessed as formation of E1 by HPLC analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 353.44, ALogP 4.71, HBA 4, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): COc1cccc(N(C)C(=O)c2ccc(-c3cccc(C)c3)s2)c1
InChIKey: BABRITZRSIMSNK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human placental microsomal fraction using [3H]E2 as substrate assessed as formation of E1 by HPLC analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 337.44, ALogP 5.01, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc(N)ccc1N2
InChIKey: KOQSEURLFTUQRS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 323.79, ALogP 4.18, HBA 4, HBD 3, PSA 79.09, QED 0.46
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)s1
InChIKey: KMOODFIUONBYCX-PIGZYNQJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 520.49, ALogP 4.58, HBA 5, HBD 1, PSA 60.85, QED 0.6
Compound (SMILES): CC(C)n1ncnc1-c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2
InChIKey: DJWGTNCIAUYYCQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 354.44, ALogP 3.29, HBA 6, HBD 1, PSA 83.03, QED 0.78
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl
InChIKey: PTHJVFQTMJMDKU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Competitive inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.28, ALogP 3.87, HBA 5, HBD 0, PSA 50.6, QED 0.71
Compound (SMILES): Cl.Clc1ccc(N(C[C@@H]2CNC[C@H]2Cc2ccccc2)c2ccccc2)cc1
InChIKey: MDIWHQTUADQJAY-BHDTVMLSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin expressed in CHO cells using RE(EDANS)IHPFHLVIHTK(Dabcyl)R as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET-based enzymatic assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 376.93, ALogP 5.56, HBA 2, HBD 1, PSA 15.27, QED 0.61
Compound (SMILES): CC(=O)c1ccc(C(O)C(F)(F)C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: OFQJHTJHABTKNR-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.42, ALogP 4.34, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ITOFPJRDSCGOSA-KZLRUDJFSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Displacement of ephrin-B1-Fc from EphB4 receptor Fc ectodomain (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 562.8, ALogP 6.72, HBA 3, HBD 4, PSA 102.42, QED 0.29
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@@](O)(C(N)=O)C(F)(F)F)c1
InChIKey: LDNXCAVPYKBBSI-CWTRNNRKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 543.46, ALogP 2.98, HBA 5, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](O)(C(N)=O)C(F)(F)F)s1
InChIKey: AQHKFYHHIIOAEO-BMLIUANNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay in presence of 10% human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 549.49, ALogP 3.04, HBA 6, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): O=C(O)c1cc(-c2ccc(Oc3ccc(Cl)cc3)cc2)on1
InChIKey: UPFLMJBXADQZST-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-terminally biotinylated human Tcf4 (residues 7-51) interaction after 45 mins by AlphaScreen competitive inhibition assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 315.71, ALogP 4.49, HBA 4, HBD 1, PSA 72.56, QED 0.77
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2c1
InChIKey: HWARRBNHGPIIKB-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-terminally biotinylated human Tcf4 (residues 7-51) interaction after 45 mins by AlphaScreen competitive inhibition assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 395.25, ALogP 5.97, HBA 3, HBD 1, PSA 63.08, QED 0.46
Compound (SMILES): On1ncc2cc(CCc3nn[nH]n3)ccc21
InChIKey: YGDLGRHJAGOPII-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-terminally biotinylated human Tcf4 (residues 7-51) interaction after 45 mins by AlphaScreen competitive inhibition assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 230.23, ALogP 0.57, HBA 6, HBD 2, PSA 92.51, QED 0.64
Compound (SMILES): COc1c(C[C@H](C)O)c2c3c(C[C@H](C)O)c(OC)c(=O)c4c(O)cc5c(c6c(cc(O)c(c1=O)c62)OCO5)c43
InChIKey: DGAZLNHJYDOWLG-QWRGUYRKSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 534.52, ALogP 2.9, HBA 10, HBD 4, PSA 151.98, QED 0.19
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cccnn1
InChIKey: ARJLZIQJKVTPEU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 504.48, ALogP 4.48, HBA 9, HBD 1, PSA 130.75, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccncn1
InChIKey: KQHRBDBWQHZROV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 504.48, ALogP 4.48, HBA 9, HBD 1, PSA 130.75, QED 0.41
Compound (SMILES): COc1ccc2c(c1)nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: ZAEMYFFMEAIBNS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.45, ALogP 1.83, HBA 10, HBD 0, PSA 90.66, QED 0.58
Compound (SMILES): COc1ccc2nc(C(F)F)n(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2c1
InChIKey: JPFCWDRTNCFWON-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 447.45, ALogP 1.83, HBA 10, HBD 0, PSA 90.66, QED 0.58
Compound (SMILES): COc1ccc2c(c1)nc(C)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: PYOBCYYRODZSOR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 411.47, ALogP 1.2, HBA 10, HBD 0, PSA 90.66, QED 0.63
Compound (SMILES): COc1ccc2nc(C)n(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2c1
InChIKey: VHSSLGBFNUZSPO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 411.47, ALogP 1.2, HBA 10, HBD 0, PSA 90.66, QED 0.63
Compound (SMILES): CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: OCUOOPBMSRLORM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 409.49, ALogP 2.01, HBA 9, HBD 0, PSA 81.43, QED 0.65
Compound (SMILES): COc1ccc2c(c1)nc(C(C)C)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: MBYHRKYXXULHCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 439.52, ALogP 2.02, HBA 10, HBD 0, PSA 90.66, QED 0.59
Compound (SMILES): COc1ccc2nc(C(C)C)n(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2c1
InChIKey: VGHPEXHAAUGVIL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 439.52, ALogP 2.02, HBA 10, HBD 0, PSA 90.66, QED 0.59
Compound (SMILES): Cl.N=C(N)Nc1ccc(O)cc1
InChIKey: IFHCVRXNEVZWKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow assay
Measurement: Ki = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 151.17, ALogP 0.7, HBA 2, HBD 4, PSA 82.13, QED 0.27
Compound (SMILES): Cl.N=C(N)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: XSMKDMWPIUVIMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 242.3, ALogP -0.64, HBA 3, HBD 4, PSA 122.06, QED 0.41
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2cccc(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: AABXXZMFZZDFMA-SUYFBKLISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 492.48, ALogP 1.49, HBA 11, HBD 1, PSA 151.73, QED 0.3
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2ccc(O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: BVSYFLLFDCLRSV-CPPXKNBNSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 492.48, ALogP 1.49, HBA 11, HBD 1, PSA 151.73, QED 0.3
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2cccc(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: AABXXZMFZZDFMA-OJAPUXPCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 492.48, ALogP 1.49, HBA 11, HBD 1, PSA 151.73, QED 0.3
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2ccc(O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: BVSYFLLFDCLRSV-WHYFJZPVSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 492.48, ALogP 1.49, HBA 11, HBD 1, PSA 151.73, QED 0.3