lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)C(F)(F)F)cn2C(=O)c1ccc(Cl)cc1
InChIKey: LOPOBSJDASSEKN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 50130 nM (pChEMBL 4.300000190734863)
Descriptors: MW 474.84, ALogP 3.5, HBA 6, HBD 1, PSA 94.47, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)O)n2C(=O)c1ccc(Cl)cc1
InChIKey: NDOLIIHMVOZCMD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 14450 nM (pChEMBL 4.840000152587891)
Descriptors: MW 371.82, ALogP 4.32, HBA 4, HBD 1, PSA 68.53, QED 0.72
Compound (SMILES): CCc1c(CCC(=O)O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: JBMSOEFHPCTJTH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 385.85, ALogP 4.57, HBA 4, HBD 1, PSA 68.53, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)NS(C)(=O)=O)n2C(=O)c1ccc(Cl)cc1
InChIKey: PLYKGAOPLXCEPT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 448.93, ALogP 3.31, HBA 6, HBD 1, PSA 94.47, QED 0.62
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 C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 53650 nM (pChEMBL 4.269999980926514)
Descriptors: MW 383.83, ALogP 4.18, HBA 4, HBD 1, PSA 68.53, QED 0.74
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1
InChIKey: TVQVEBXIMQEOQV-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from rat alpha3beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
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-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from rat alpha3beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
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/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nACHR expressed in HEK293 cells assessed as stimulation of 86Rb+ efflux after 2 hrs by liquid scintillation counting analysis
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
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; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from rat alpha3beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
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/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Desensitization of human alpha4beta2 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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; 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 = 3700 nM (pChEMBL 5.429999828338623)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Deltorphin from DOR in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: IC50 = 5.37 nM (pChEMBL 8.270000457763672)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Deltorphin from DOR in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: IC50 = 1.778 nM (pChEMBL 8.75)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Deltorphin from DOR in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Deltorphin from DOR in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: IC50 = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 922.05, ALogP -0.34, HBA 11, HBD 11, PSA 313.27, QED 0.04
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: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells
Measurement: Ki = 7476 nM (pChEMBL 5.130000114440918)
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 Mycobacterium tuberculosis InhA S94A
Measurement: Ki = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 540.57, ALogP 1.18, HBA 10, HBD 4, PSA 177.04, QED 0.32
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 Plk1-PBD in HEK293A cells expressing HA-EGFP-Plk1 using 3,3',5,5'-tetramethylbenzidine substrate solution as substrate by ELISA
Measurement: IC50 = 36790 nM (pChEMBL 4.429999828338623)
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 Y1230H mutant (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 471.54, ALogP 3.16, HBA 7, HBD 1, PSA 106.84, QED 0.41
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-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase-8 (unknown origin)
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
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-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49662
Assay: Inhibition of caspase-4 (unknown origin)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
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), Rattus norvegicus
UniProt: O08562
Assay: Inhibition of rat NaV1.7 by cell based whole cell voltage clamp method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
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 measured on day 4 by beta arrestin-recruitment mediated luciferase reporter gene assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 821.91, ALogP 5.98, HBA 4, HBD 2, PSA 66.76, QED 0.25
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 epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon using alpha-casein as substrate after 30 mins in presence of [gamma-32P]-ATP by Cherenkov counting method
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase-8 (unknown origin)
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 (unknown origin)
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
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 9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ES08
Assay: Inhibition of rat TASK3 expressed in (FRT) epithelial cells by chamber based electrophysiology assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.6, ALogP 4.93, HBA 5, HBD 0, PSA 66.4, QED 0.51
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 M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Patch Clamp Assay: For patch clamp experiments, HEK293 cells are stably transfected with canine TRPM8 and cultured in DMEM supplemented with 10% fetal bovine serum, 100 units/ml penicillin, 100 μg/ml streptomycin and 1 mg/ml G418. Cells are maintained at 37° C. and in 5% CO2.The extracellular solution contains (in mM): NaCl, 132; EGTA, 1; KCl, 5.4; MgCl2, 0.8; HEPES, 10; glucose, 10; pH=7.4. Recordings are performed using the conventional whole-cell patch clamp technique, 1-2 days after plating cells onto glass coverslips at densities appropriate for single cell recording. Currents are amplified by a patch clamp amplifier and filtered at 2 kHz (Axopatch 200B, Molecular Devices, Union City, Calif.). Menthol (100 μM) is applied to the cell at 0.5 ml/min via a gravity-fed perfusion system. Recordings involving menthol activation are performed at 22° C.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 523.53, ALogP 6.46, HBA 4, HBD 1, PSA 74.68, QED 0.29
Compound (SMILES): Cc1nocc1C(=O)Nc1ccc(-c2ccccc2OC(F)(F)F)c(N)n1
InChIKey: LJBDZHNZGFGQNL-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in SHSY5Y cells by IonWorks Quattro selectivity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.31, ALogP 3.78, HBA 6, HBD 2, PSA 103.27, QED 0.72
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F
InChIKey: BZHXHYQSHOIRAH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 1365 nM (pChEMBL 5.869999885559082)
Descriptors: MW 530.91, ALogP 6, HBA 7, HBD 1, PSA 94.07, QED 0.31
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: KUEGRSXKAHKHIA-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human NaV1.2 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from human placental cytosolic17beta-HSD1 after 10 mins by cell-free assay
Measurement: IC50 = 6728 nM (pChEMBL 5.170000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from human placental cytosolic17beta-HSD1 after 10 mins by cell-free assay
Measurement: IC50 = 7616 nM (pChEMBL 5.119999885559082)
Descriptors: MW 337.44, ALogP 5.01, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl
InChIKey: PTHJVFQTMJMDKU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Competitive inhibition of CYP1A2 (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): 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Displacement of ephrin-B1-Fc from EphB2 receptor Fc ectodomain (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
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)c1ccc([C@@](O)(C(N)=O)C(F)(F)F)s1
InChIKey: AQHKFYHHIIOAEO-BMLIUANNSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 549.49, ALogP 3.04, HBA 6, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): On1ncc2cc(CCc3nn[nH]n3)ccc21
InChIKey: YGDLGRHJAGOPII-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to beta catenin ARD (142 to 686 residues) (unknown origin) assessed as dissociation constant by VP-ITC method
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
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: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of beta catenin/recombinant GST tagged Tcf4 protein protein interaction in human HCT-116 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 534.52, ALogP 2.9, HBA 10, HBD 4, PSA 151.98, QED 0.19
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 492.48, ALogP 1.49, HBA 11, HBD 1, PSA 151.73, QED 0.3
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: AKXOYOOJKIDBRC-VRJZYCAVSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: AKXOYOOJKIDBRC-IKFDLSNFSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: CRGUBQLNLWTCPK-JYLBPROKSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)C(F)(F)F)cn2C(=O)c1ccc(Cl)cc1
InChIKey: LOPOBSJDASSEKN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 474.84, ALogP 3.5, HBA 6, HBD 1, PSA 94.47, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)O)n2C(=O)c1ccc(Cl)cc1
InChIKey: NDOLIIHMVOZCMD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 371.82, ALogP 4.32, HBA 4, HBD 1, PSA 68.53, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)NS(C)(=O)=O)n2C(=O)c1ccc(Cl)cc1
InChIKey: PLYKGAOPLXCEPT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 448.93, ALogP 3.31, HBA 6, HBD 1, PSA 94.47, QED 0.62
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 C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.83, ALogP 4.18, HBA 4, HBD 1, PSA 68.53, QED 0.74
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1
InChIKey: TVQVEBXIMQEOQV-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nACHR expressed in HEK293 cells assessed as stimulation of 86Rb+ efflux after 2 hrs by liquid scintillation counting analysis
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
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-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Desensitization of human alpha4beta2 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Desensitization of human alpha4beta2 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Desensitization of human alpha4beta2 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
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; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
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; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from rat alpha3beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Deltorphin from DOR in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Deltorphin from DOR in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Deltorphin from DOR in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 922.05, ALogP -0.34, HBA 11, HBD 11, PSA 313.27, QED 0.04
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO-K1 cells
Measurement: Ki = 1662 nM (pChEMBL 5.78000020980835)
Descriptors: MW 465.4
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 Y1230C mutant (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.54, ALogP 3.16, HBA 7, HBD 1, PSA 106.84, QED 0.41
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-10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92851
Assay: Inhibition of caspase-10 (unknown origin)
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
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-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase-8 (unknown origin)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK295 cells at holding potential of -125 mV with test potentials to -10 mV by whole cell voltage clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CX3CL1-stimulated CX3CR1 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 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 821.91, ALogP 5.98, HBA 4, HBD 2, PSA 66.76, QED 0.25
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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Inhibition of caspase-9 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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-10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92851
Assay: Inhibition of caspase-10 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Inhibition of caspase-9 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  140 nM (pChEMBL 6.854000091552734)
Descriptors: MW 468.6, ALogP 4.93, HBA 5, HBD 0, PSA 66.4, QED 0.51
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: Agonist activity at human TRMP8 expressed in HEK293 cells measured after 24 hrs of menthol activation by patch clamp assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 523.53, ALogP 6.46, HBA 4, HBD 1, PSA 74.68, QED 0.29
Compound (SMILES): Cc1nocc1C(=O)Nc1ccc(-c2ccccc2OC(F)(F)F)c(N)n1
InChIKey: LJBDZHNZGFGQNL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in SHSY5Y cells by FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.31, ALogP 3.78, HBA 6, HBD 2, PSA 103.27, QED 0.72
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: KUEGRSXKAHKHIA-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
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: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 479.54, ALogP 3, HBA 4, HBD 1, PSA 69.72, QED 0.61
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl
InChIKey: PTHJVFQTMJMDKU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Antagonist activity at CCR1 in mouse WEHI274.1 cells assessed as inhibition of CCL3/MIP-1alpha-induced chemotaxis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 451.28, ALogP 3.87, HBA 5, HBD 0, PSA 50.6, QED 0.71
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54762
Assay: Displacement of ephrin-B1-Fc from EphB1 receptor Fc ectodomain (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
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)c1ccc([C@@](O)(C(N)=O)C(F)(F)F)s1
InChIKey: AQHKFYHHIIOAEO-BMLIUANNSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of PPARbeta (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.49, ALogP 3.04, HBA 6, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): On1ncc2cc(CCc3nn[nH]n3)ccc21
InChIKey: YGDLGRHJAGOPII-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta catenin (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of human beta-Catenin/GST-tagged TCF4 (unknown origin) protein-protein interaction incubated for 2 hrs by ELISA assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 534.52, ALogP 2.9, HBA 10, HBD 4, PSA 151.98, QED 0.19
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 492.48, ALogP 1.49, HBA 11, HBD 1, PSA 151.73, QED 0.3
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: AKXOYOOJKIDBRC-VRJZYCAVSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: AKXOYOOJKIDBRC-IKFDLSNFSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: CRGUBQLNLWTCPK-JYLBPROKSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)O)n2C(=O)c1ccc(Cl)cc1
InChIKey: NDOLIIHMVOZCMD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition Assay: Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. S-tetralol was used since it is also a substrate of the highly related AKR1C1 and AKR1C2 enzymes. Inhibition of AKR1C1 and AKR1C2 is undesirable in the context of prostate cancer since they are involved in the elimination of DHT (see FIG. 1B; see also Rizner et al, 2003; Steckelbroeck et al. 2004). All assays were performed at Km so that IC50 values across enzyme forms were comparable.An exemplary screening strategy was against homogeneous recombinant AKR1C3 and its highly related enzyme AKR1C2 to generate full dose-response curves and IC50 values.
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 371.82, ALogP 4.32, HBA 4, HBD 1, PSA 68.53, QED 0.72
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 C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition Assay: Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. S-tetralol was used since it is also a substrate of the highly related AKR1C1 and AKR1C2 enzymes. Inhibition of AKR1C1 and AKR1C2 is undesirable in the context of prostate cancer since they are involved in the elimination of DHT (see FIG. 1B; see also Rizner et al, 2003; Steckelbroeck et al. 2004). All assays were performed at Km so that IC50 values across enzyme forms were comparable.An exemplary screening strategy was against homogeneous recombinant AKR1C3 and its highly related enzyme AKR1C2 to generate full dose-response curves and IC50 values.
Measurement: IC50 = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 383.83, ALogP 4.18, HBA 4, HBD 1, PSA 68.53, QED 0.74
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1
InChIKey: TVQVEBXIMQEOQV-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Desensitization of human alpha4beta2 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
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-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
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; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
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/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 = 5.1 nM (pChEMBL 8.289999961853027)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Desensitization of human alpha4beta2 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 292.81, ALogP 2.89, HBA 3, HBD 1, PSA 34.15, QED 0.5
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK-293 cells
Measurement: Ki = 6.51 nM (pChEMBL 8.1899995803833)
Descriptors: MW 465.4
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 N1100Y mutant (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.54, ALogP 3.16, HBA 7, HBD 1, PSA 106.84, QED 0.41
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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Inhibition of caspase-9 (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Inhibition of caspase-9 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7 by whole cell voltage clamp method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CX3CL1-stimulated CX3CR1 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 821.91, ALogP 5.98, HBA 4, HBD 2, PSA 66.76, QED 0.25
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-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase-8 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Inhibition of caspase-9 (unknown origin)
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
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-10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92851
Assay: Inhibition of caspase-10 (unknown origin)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PubChem BioAssay. SAR Analysis for the identification of selective inhibitors of the two-pore domain potassium channel TASK1 in hERG expressing cells: FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  7680 nM (pChEMBL 5.114999771118164)
Descriptors: MW 468.6, ALogP 4.93, HBA 5, HBD 0, PSA 66.4, QED 0.51