lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: PCZUSIPJRVDHKJ-OIINQCNKSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 2181.58
Compound (SMILES): [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O)C1CC2CCCC(C2)C1
InChIKey: YHWWOAJOMPQXED-MUXVVJRASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using FAM-SAVLQ/SG-QXL520 as substrate measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 449.59, ALogP 2.55, HBA 5, HBD 3, PSA 113.6, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)cc1
InChIKey: CKMFOJUFMRCWJJ-NRFANRHFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS G12C mutant (unknown origin) assessed as inhibition constant incubated for 24 hrs by LC-MS analysis
Measurement: Ki = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 405.48, ALogP 4.02, HBA 7, HBD 2, PSA 117.83, QED 0.63
Compound (SMILES): C[C@H]1C(=O)N(C)C=C(c2cnn(C)c2)c2cc(C(CO)CO)ccc21
InChIKey: XRYCKSUJUPLGRF-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 341.41, ALogP 1.45, HBA 5, HBD 2, PSA 78.59, QED 0.88
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)nsc2C2CC2)cc1C(F)(F)F
InChIKey: ISPJXOBPPVRGGK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells assessed as transcriptional activity by measuring fluorescence intensity by luciferase reporter assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 607.48, ALogP 8.93, HBA 5, HBD 1, PSA 62.66, QED 0.21
Compound (SMILES): Cn1cc(Cc2ccccc2OCCN2CCNC(=O)C2)c(-c2cc(Cl)nc(N)n2)n1
InChIKey: QHVCRPGFEZENTM-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human ADCY10 assessed as cAMP accumulation preincubated for 15 mins followed by substrate addition using alpha-32P labelled ATP as substrate by sequential chromatographic analysis
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 441.92, ALogP 1.51, HBA 8, HBD 2, PSA 111.19, QED 0.53
Compound (SMILES): O=C1C2C3CCC(C3)C2C(=O)N1CC1CCCCC1CN1CCN(c2nsc3ccccc23)CC1
InChIKey: PQXKDMSYBGKCJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2AR (unknown origin) assessed as inhibition constant
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.69, ALogP 4.26, HBA 6, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): Oc1ccccc1-n1c(O)nnc1S
InChIKey: ZATUWIVMZMAPTI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in Escherichia coli BL21 (DE3) using [Lys(Ac)5/8/12/16]-histone H4 (1 to 21residues)-GGK as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 644000 nM (pChEMBL 3.190000057220459)
Descriptors: MW 209.23, ALogP 0.97, HBA 6, HBD 3, PSA 71.17, QED 0.61
Compound (SMILES): N#Cc1ccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)cc1
InChIKey: JCBKPNPCGNTAQN-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 576.6, ALogP 6.01, HBA 6, HBD 3, PSA 122.75, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ncc(C(=O)NCC(=O)O)c(O)n2)cc1
InChIKey: CRSUTHCPEITSEK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO production measured after 24 hrs by ELISA
Measurement: EC50 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 366.36, ALogP 0.11, HBA 7, HBD 4, PSA 158.58, QED 0.56
Compound (SMILES): Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(O)cc1C#N
InChIKey: VQYMUSWYTOBEJJ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escherichia coli BL21(DE3) cells using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 403.32, ALogP 3.22, HBA 6, HBD 2, PSA 108.11, QED 0.7
Compound (SMILES): COC(=O)c1cccc(Cc2cn(C)nc2-c2cc(Cl)nc(N)n2)c1
InChIKey: AYWBCMQVIQTKRU-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human ADCY10 assessed as cAMP accumulation preincubated for 15 mins followed by substrate addition using alpha-32P labelled ATP as substrate by sequential chromatographic analysis
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 357.8, ALogP 2.49, HBA 7, HBD 1, PSA 95.92, QED 0.57
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)Cc1ccc(O)cc1)CSSC2(C)C
InChIKey: PREQDDPQCXZODC-TZHKBYJCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat alpha3beta2 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential and measured for 1 to 5 days in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1873.97
Compound (SMILES): O=c1[nH]c(SCc2ccc(-c3ccc(S(=O)(=O)NC4CNC4)cc3)cc2F)nc2c1CCC2
InChIKey: AHALRFKYZMKVQQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using APMA and fTHP-15(FAM) as substrate preincubated for 30 mins followed by substrate addition by fluorescence microplate reader assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 486.59, ALogP 2.61, HBA 6, HBD 3, PSA 103.95, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1C(=O)O/C=C/c1ccccc1
InChIKey: YXTSIJPZJJERGQ-BYIUCRAPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate incubated for 30 mins by fluorescence based enzyme immunoassay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 374.44, ALogP 2.72, HBA 5, HBD 1, PSA 84.94, QED 0.63
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOCC4)snc3n2)cc1OC
InChIKey: WTTBURFWFGLEBN-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to GAK (unknown origin) by KINOMEscan analysis
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 357.44, ALogP 3.21, HBA 7, HBD 0, PSA 56.71, QED 0.71
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1CCC[C@H]1c1nc2cccc(Cl)c2c(=O)n1Cc1ccc(C(=O)NO)s1
InChIKey: CHXJAHBVIRGHIC-HNNXBMFYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 537.99, ALogP 2.45, HBA 12, HBD 4, PSA 189.07, QED 0.22
Compound (SMILES): NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(O)cc12
InChIKey: WCRNTENIQWCMOY-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition Assay: An established esterolytic assay for the measurement of Factor D activity and inhibition of Factor D activity was used (Kam, C. M.; McRae, B. J.; Harper, J. W.; Niemann, M. A.; Volanakis, J. E.; Powers, J. C. Human complement proteins D, C2, and B Active site mapping with peptide thioester substrates. J Biol. Chem. 1987, 262, 3444-3451). For this assay Z-Lys-SBzl, 1.29 mM (Kim, S.; Narayana, S. V. L; Volanakis, J. E. Mutational analysis of the substrate binding site of human complement Factor D. Biochemistry. 1994, 33, 14393-14399) was used as the substrate for Factor D (104 mM). Hydrolysis of this compound by Factor D liberated a free sulfhydryl group which is then reacted with 5,5′-dithiobis(2nitrobenzoic acid) producing an intense yellow color (Habeeb, A. F. S. A. Reaction of protein sulfhydryl groups with Ellman's Reagent. Methods in Enzymol. 1976, 25, 457-464.). The assays were performed in 96 well microtiter plates and rates of hydrolysis were monitored at 405 nm on a Biotek Synergy H1 plate reader. Hydrolysis rates were reported as change in mOD/min. The assay was conducted in 100 mM HEPES, 500 mM NaCl, pH 7.5 containing 10% DMSO in a final volume of 50 μL per well.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 473.89, ALogP 1.94, HBA 6, HBD 3, PSA 130.55, QED 0.46
Compound (SMILES): C#CCOc1ccc(/C=C2/SC(=O)NC2=O)cc1
InChIKey: PZFWQYDCHAHYKD-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 259.29, ALogP 2.02, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCCN(S(=O)(=O)N2CCC(C)CC2)CC1
InChIKey: LXPRAYGMSYYEJC-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 444.99, ALogP 2.86, HBA 4, HBD 1, PSA 82.19, QED 0.77
Compound (SMILES): O=c1[nH]c(SCc2ccc(-c3ccc(S(=O)(=O)N4CCNCC4)c(F)c3)cc2F)nc2c1CCC2
InChIKey: IAPPSKUDCWIYES-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using APMA and fTHP-15(FAM) as substrate preincubated for 30 mins followed by substrate addition by fluorescence microplate reader assay
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 518.61, ALogP 3.09, HBA 6, HBD 2, PSA 95.16, QED 0.38
Compound (SMILES): CC(C)c1ccc(COc2ccc3[nH]c(=O)oc(=O)c3c2)cc1
InChIKey: IPMOTHAZKSUNDL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 311.34, ALogP 3.18, HBA 4, HBD 1, PSA 72.3, QED 0.8
Compound (SMILES): CC/N=C1\CCc2c1n(C)c1ccc(OC(=O)NC)c(Cl)c21
InChIKey: KQUCCBKZVSQSCI-VXLYETTFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat AChE by Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 319.79, ALogP 3.31, HBA 4, HBD 1, PSA 55.62, QED 0.92
Compound (SMILES): COc1cc2cc(C(=O)CC(C)C(=O)O)[se]c2cc1OC
InChIKey: IZWDQUHPJLZFKJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP-1 cells harboring IRF-inducible luciferase reporter construct assessed as increase in ISG signalling incubated for 12 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 355.25
Compound (SMILES): COc1ccc(F)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1
InChIKey: IQTMHVQEQXAFBE-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 428.53, ALogP 1.37, HBA 5, HBD 1, PSA 82.19, QED 0.74
Compound (SMILES): COC(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: HPCWKCRJRWHTTG-HSJPWVCISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate incubated for 30 mins by fluorescence based enzyme immunoassay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 557.65, ALogP 3.42, HBA 6, HBD 2, PSA 114.04, QED 0.35
Compound (SMILES): CCOCC(Oc1c(C)cccc1C)N1CCN(c2ccccc2OC)CC1
InChIKey: XYELOBZSRUSVNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5-HT7R (unknown origin) assessed as inhibition constant
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 384.52, ALogP 3.88, HBA 5, HBD 0, PSA 34.17, QED 0.69
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nn(C)cc3c2)[nH]1
InChIKey: GSBGMIOHBWZCMF-NOZRDPDXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 504.68, ALogP 4.78, HBA 6, HBD 2, PSA 95.91, QED 0.37
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC/C=C/CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C
InChIKey: LECDVOKMLCQMEP-HPNRSYJASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 1543.68
Compound (SMILES): C#CCN1CCN(CN2C(=O)S/C(=C/c3ccc([N+](=O)[O-])cc3)C2=O)CC1
InChIKey: ZPBSNNWJMBOZCP-FOWTUZBSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 386.43, ALogP 1.84, HBA 7, HBD 0, PSA 87, QED 0.33
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CC2(CCN(S(=O)(=O)N3CCC(C)CC3)CC2)C1
InChIKey: RQBAXDFCDODHMK-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Activation of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.02, ALogP 3.26, HBA 4, HBD 1, PSA 82.19, QED 0.73
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C4CC4)nc3cc2F)o1
InChIKey: FYEBEZDMANQCNO-NAKRPHOHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 560.71, ALogP 6.73, HBA 6, HBD 1, PSA 88.33, QED 0.25
Compound (SMILES): CC(C)c1snc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2ccc(C(=O)O)s2)c(C(F)(F)F)n1
InChIKey: LRMVCMUMKLZSTO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells assessed as transcriptional activity by measuring fluorescence intensity by luciferase reporter assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 616.51, ALogP 8.63, HBA 7, HBD 1, PSA 75.55, QED 0.2
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(CCOC)c3ccc(C=O)nc23)ncc1C#N
InChIKey: YTWXCBAUNTZDRN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 422.45, ALogP 2.07, HBA 9, HBD 2, PSA 131.16, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC2C=CCC(C2)C1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: XMVDTWUKZMEFKE-WDZBCESNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using FAM-SAVLQ/SG-QXL520 as substrate measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 447.58, ALogP 2.33, HBA 5, HBD 3, PSA 113.6, QED 0.35
Compound (SMILES): CCOC(=O)Cn1ccc2cc(-c3cnc4ccc(C(=O)N5CCCCC5)cc4n3)ccc2c1=O
InChIKey: PUCPSQNYZKOCPP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 470.53, ALogP 3.8, HBA 7, HBD 0, PSA 94.39, QED 0.41
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C)c3cc(CN4CCN(C)CC4=O)c(C=O)nc23)ncc1C#N
InChIKey: CTAJIUHHCUXXNI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 504.55, ALogP 1.24, HBA 10, HBD 2, PSA 145.48, QED 0.32
Compound (SMILES): COc1ccc2c(c1)C(=O)c1cc(O)c(CO[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O
InChIKey: KNXKGEAKFPHQBB-YCFXWCHASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His-tagged recombinant human PTP1B expressed in Escherichia coli
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 594.52, ALogP -2.34, HBA 15, HBD 8, PSA 242.13, QED 0.14
Compound (SMILES): O=C(O)CNC(=O)c1nc(-c2cccc3ncccc23)ccc1O
InChIKey: DIURAOCBPHFCPT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B preincubated for 15 mins followed by substrate addition and measured after 5 mins using H3(21-44)K27Me3-GK-biotin peptide as substrate by AlphaScreen-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.31, ALogP 1.82, HBA 5, HBD 3, PSA 112.41, QED 0.67
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)nc1NC1CCN(c2ccccc2C#N)CC1
InChIKey: PORABIULAYKSHM-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MCF7 cells assessed as measuring phosphorylated S6K1 incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 574.71, ALogP 2.66, HBA 9, HBD 2, PSA 148.55, QED 0.45
Compound (SMILES): CCOc1ccc2c(c1)C(c1cnn(C)c1)=CN(C)C(=O)[C@@H]2C
InChIKey: YYAYEFOQKNFTPU-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 311.39, ALogP 2.78, HBA 4, HBD 0, PSA 47.36, QED 0.88
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O/C=C/c1ccccc1
InChIKey: IZWDOJCCQOOLPD-PDHYUIRDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate incubated for 30 mins by fluorescence based enzyme immunoassay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 545.68, ALogP 4.78, HBA 7, HBD 2, PSA 123.27, QED 0.19
Compound (SMILES): O=C(CS(=O)(=O)O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KUUUNCXOZVBGTQ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged human LMW-PTP expressed in Escherichia coli BL21 using pNPP as substrate incubated for 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 351.22, ALogP 2.55, HBA 3, HBD 2, PSA 83.47, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)COCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C
InChIKey: NXOOQBFFDXRNCK-LUIZJZQYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 1834.99
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@@H](NC(=O)CN)C(=O)N2)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: VVORNPTYPFGYRF-BEHPBXSPSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential and measured for 1 to 5 days in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1690.67
Compound (SMILES): CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@H](O[C@H]1OC(C(=O)N[C@H]2CCCCNC2=O)=C[C@H](O)[C@@H]1O)C(N)=O
InChIKey: BISOEENGZHMDEO-MSHAWMIOSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY assessed as reduction of dansylated lipid I formation using UDP-MurNAc-dansylpentapeptide as substrate incubated for 3 to 4 hrs by fluorescence based analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 569.52, ALogP -4.57, HBA 13, HBD 7, PSA 253.76, QED 0.16
Compound (SMILES): NC(=O)c1cnn(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(Br)n2)c1
InChIKey: MBAHBYCHRNGSHD-NSHDSACASA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as substrate preincubated for 15 mins followed by substrate addition and measured by colorimetric method based esterolytic assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 421.25, ALogP 0.77, HBA 6, HBD 2, PSA 123.21, QED 0.69
Compound (SMILES): CCn1cc(C(=O)Nc2cc(NCCOC)c(C#N)cn2)c2nc(C=O)ccc21
InChIKey: XWANDVUDGQKWIV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.42, ALogP 2.45, HBA 8, HBD 2, PSA 121.93, QED 0.45
Compound (SMILES): COc1cc(C(=O)OCCCN(CCCCCCOC(=O)c2c3ccccc3cc3ccccc23)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: VNORGXWIRIDDOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 775.9, ALogP 8.86, HBA 11, HBD 0, PSA 122.97, QED 0.03
Compound (SMILES): CC(C)c1snc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)CC2CCCC(C(=O)O)C2)c(C(F)(F)F)n1
InChIKey: KDHFBDPQJIGLBJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells assessed as transcriptional activity by measuring fluorescence intensity by luciferase reporter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 616.53, ALogP 8.56, HBA 6, HBD 1, PSA 75.55, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: XSGYTQYCETWUFS-PDMMKZSWSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 2207.62
Compound (SMILES): C[C@H]1Nc2ncc(C(N)=O)cc2[C@@H]1C
InChIKey: VOSBZPWKFAZMLN-PHDIDXHHSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT measured after 20 mins by luminescence based methyltransferase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 191.23, ALogP 1.1, HBA 3, HBD 2, PSA 68.01, QED 0.7
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: HEIISCYNPOUBFU-NBVRZTHBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 805.92, ALogP 7.37, HBA 14, HBD 0, PSA 150.66, QED 0.03
Compound (SMILES): CCCCc1cn(-c2ccc(NC(=O)Nc3ccccc3OC3CCCC3)cc2)nn1
InChIKey: UMXSERQQZIAXFJ-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of DDX3X (unknown origin) helicase activity
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.53, ALogP 5.58, HBA 5, HBD 2, PSA 81.07, QED 0.5
Compound (SMILES): CCCCCCCCNC(=O)Oc1cc(OC(=O)NCCCCCCCC)cc(OC(=O)NCCCCCCCC)c1
InChIKey: CBEDHAFPTXPNJQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 591.83, ALogP 9.03, HBA 6, HBD 3, PSA 114.99, QED 0.1
Compound (SMILES): NC(=O)c1cc2c(N)ncnc2cc1-c1ccc2c(c1)CCO2
InChIKey: YCOOAERXXWCTKI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase type 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BTU6
Assay: Inhibition of PI4K2A catalytic domain (unknown origin) assessed as enzyme residual activity incubated for 60 mins using ATP as substrate by ATP-Glo luminescent assay
Measurement: IC50 = 44200 nM (pChEMBL 4.360000133514404)
Descriptors: MW 306.33, ALogP 1.91, HBA 5, HBD 2, PSA 104.12, QED 0.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccc(C)cc3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UCITYMMGPLRDBD-INDKGIEWSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 2163.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RJIZZDCQTMNCNO-UVNNSYGWSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 2151.55
Compound (SMILES): CCNC(=O)Oc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1
InChIKey: XVBNHGKORCNSKJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 357.32, ALogP 2.69, HBA 7, HBD 4, PSA 129.23, QED 0.53
Compound (SMILES): C#CCN1CCN(CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)cc3)C2=O)CC1
InChIKey: IIEIYNASHHWCHJ-HAVVHWLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 447.56, ALogP 3.51, HBA 6, HBD 0, PSA 53.09, QED 0.48
Compound (SMILES): CC1(C(=O)O)CCCc2sc(N)c(C#N)c21
InChIKey: IITRDERXWQUMAG-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS G12V mutant (unknown origin) assessed as dissociation constant by HSQC NMR spectroscopy analysis
Measurement: Kd = 1160000 nM (pChEMBL 2.940000057220459)
Descriptors: MW 236.3, ALogP 1.88, HBA 4, HBD 2, PSA 87.11, QED 0.78
Compound (SMILES): O=C(CS(=O)(=O)O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: HAUOURWIFJAOTE-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged human LMW-PTP expressed in Escherichia coli BL21 using pNPP as substrate incubated for 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 317.3, ALogP 1.03, HBA 7, HBD 2, PSA 139.5, QED 0.49
Compound (SMILES): C=COC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C
InChIKey: MIGFVQZRSFAQAF-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate incubated for 30 mins by fluorescence based enzyme immunoassay
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 298.34, ALogP 1.19, HBA 5, HBD 1, PSA 84.94, QED 0.62
Compound (SMILES): Nc1ncc(-c2nc(N3C4CCC3COC4)nc(N3C4COCC3COC4)n2)c(C(F)F)n1
InChIKey: TXZDQMGQQGAAGN-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 462.46, ALogP 0.82, HBA 11, HBD 1, PSA 124.64, QED 0.69
Compound (SMILES): COc1cc(Cl)c(Oc2ccccc2C)cc1-n1c(=O)cc(C(F)(F)F)[nH]c1=O
InChIKey: BYUTZQUXYNGRJD-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escherichia coli BL21(DE3) cells using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 426.78, ALogP 4.31, HBA 5, HBD 1, PSA 73.32, QED 0.67
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](CCCNC(=N)N)C(=O)O)Cc1ccc(O)cc1)CSSC2(C)C
InChIKey: PREQDDPQCXZODC-MSHGDGGOSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential and measured for 1 to 5 days in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1873.97
Compound (SMILES): OCCc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4c3CC(c3ccccc3)N4)[nH]2)cc1
InChIKey: HWZKZVQTCPJXHU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 7.64 nM (pChEMBL 8.119999885559082)
Descriptors: MW 476.56, ALogP 6.19, HBA 4, HBD 3, PSA 73.83, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O
InChIKey: NPZJHXXYERTBSZ-VAIVRDDCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Binding affinity to N-terminal His-tagged recombinant human Tau40 expressed in Escherichia coli Rosetta (DE3) assessed as dissociation constant incubated for 0.5 hrs by fluorescence polarization assay
Measurement: Kd = 394.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 3780.16
Compound (SMILES): COc1ccccc1C(=O)CC(=O)c1ccc(C)cc1O
InChIKey: KBFVXXLQSIZKNK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human BT-549 cells
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 284.31, ALogP 3.16, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): CC(C)Cc1cn(-c2ccc(NC(=O)Nc3ccccc3F)cc2)nn1
InChIKey: MDVKCVDAQFOMGD-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of DDX3X (unknown origin) helicase activity
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 353.4, ALogP 4.25, HBA 4, HBD 2, PSA 71.84, QED 0.72
Compound (SMILES): COc1ccc2[nH]cc(CCC(=O)CCCCCCNC(=O)Oc3ccc4c(c3)CN3CCc5ccccc5C3N4C)c2c1
InChIKey: QWFVAMIJRYZDJQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 594.76, ALogP 6.92, HBA 6, HBD 2, PSA 86.9, QED 0.17
Compound (SMILES): O=c1[nH]c2ccc(OCc3cccc(Br)c3)cc2c(=O)o1
InChIKey: DRPPLXJKPGZDLL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 348.15, ALogP 2.82, HBA 4, HBD 1, PSA 72.3, QED 0.79
Compound (SMILES): CN(Cc1cccc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)nsc2C2CC2)nc1C(F)(F)F
InChIKey: NARHICHEGGNHMY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells assessed as transcriptional activity by measuring fluorescence intensity by luciferase reporter assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 608.47, ALogP 8.32, HBA 6, HBD 1, PSA 75.55, QED 0.21
Compound (SMILES): COc1ccccc1Cc1cn(C)nc1-c1cc(Cl)nc(N)n1
InChIKey: DICNOSVBYCAGKS-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human ADCY10 assessed as cAMP accumulation preincubated for 15 mins followed by substrate addition using alpha-32P labelled ATP as substrate by sequential chromatographic analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 329.79, ALogP 2.71, HBA 6, HBD 1, PSA 78.85, QED 0.74
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(CN3CCOCC3)ccc21
InChIKey: FVQPSHYOYRLSCD-CYBMUJFWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 286.38, ALogP 2.07, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Nc1ncc(-c2cnc3ccc(C(=O)N4CCCCC4)cc3n2)cn1
InChIKey: HRILHAMYTBQGSE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 334.38, ALogP 2.3, HBA 6, HBD 1, PSA 97.89, QED 0.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)N[C@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC1=O
InChIKey: OPLUBQHNGZBEFI-YHCKLZSLSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 2183.53
Compound (SMILES): NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CCCCC2)c2ccccc12
InChIKey: FJGMDRUIFWSULY-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition Assay: An established esterolytic assay for the measurement of Factor D activity and inhibition of Factor D activity was used (Kam, C. M.; McRae, B. J.; Harper, J. W.; Niemann, M. A.; Volanakis, J. E.; Powers, J. C. Human complement proteins D, C2, and B Active site mapping with peptide thioester substrates. J Biol. Chem. 1987, 262, 3444-3451). For this assay Z-Lys-SBzl, 1.29 mM (Kim, S.; Narayana, S. V. L; Volanakis, J. E. Mutational analysis of the substrate binding site of human complement Factor D. Biochemistry. 1994, 33, 14393-14399) was used as the substrate for Factor D (104 mM). Hydrolysis of this compound by Factor D liberated a free sulfhydryl group which is then reacted with 5,5′-dithiobis(2nitrobenzoic acid) producing an intense yellow color (Habeeb, A. F. S. A. Reaction of protein sulfhydryl groups with Ellman's Reagent. Methods in Enzymol. 1976, 25, 457-464.). The assays were performed in 96 well microtiter plates and rates of hydrolysis were monitored at 405 nm on a Biotek Synergy H1 plate reader. Hydrolysis rates were reported as change in mOD/min. The assay was conducted in 100 mM HEPES, 500 mM NaCl, pH 7.5 containing 10% DMSO in a final volume of 50 μL per well.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 499.97, ALogP 3.41, HBA 5, HBD 2, PSA 110.32, QED 0.49
Compound (SMILES): Cc1cc(O)c2cc(F)ccc2n1
InChIKey: BKXCHVFCJZJATJ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 1800000 nM (pChEMBL 2.75)
Descriptors: MW 177.18, ALogP 2.39, HBA 2, HBD 1, PSA 33.12, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZRNPGYPEHVEVCU-VEMJZKTMSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 2491.98
Compound (SMILES): COc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(O)CCN(C(C)=O)[C@@H]2N3)cc1
InChIKey: CFNXURINQVABPV-AZUAARDMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human whole red blood cells AChE using acetylthiocholine iodide as substrate incubated for 25 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.4, ALogP 2.5, HBA 6, HBD 3, PSA 100.13, QED 0.75
Compound (SMILES): O=C(O)CNC(=O)c1nc(Nc2ccc([N+](=O)[O-])cn2)ccc1O
InChIKey: AUTPWJQNUXXRBG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B preincubated for 15 mins followed by substrate addition and measured after 5 mins using H3(21-44)K27Me3-GK-biotin peptide as substrate by AlphaScreen-based assay
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 333.26, ALogP 0.65, HBA 8, HBD 4, PSA 167.58, QED 0.44
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2[N+](=O)[O-])s1)c1ccccc1S(=O)(=O)O
InChIKey: OSSLCCASOCEHQP-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Binding affinity to His-tagged full-length recombinant human DDX3X expressed in Escherichia coli assessed as inhibition constant in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.4, ALogP 2.61, HBA 8, HBD 2, PSA 152.39, QED 0.37
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)C=CN(C)C(=O)[C@@H]2C
InChIKey: JIIOBZVJZOTLTE-SNVBAGLBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 279.36, ALogP 2.03, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](Nc1c(N(C)O)c(=S)c1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: VWOPOYQMVVOTAG-QEJZJMRPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin) using DnpPro-Cha-Gly-Cys(Me)-His-Ala-Lys(Nma)-NH2 as substrate by fluorescence spectroscopy
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 432.55, ALogP 1.78, HBA 7, HBD 4, PSA 110.77, QED 0.33
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O)C(C)C
InChIKey: PPCVBRNWOFRKFV-BBOAGKTOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1624.62
Compound (SMILES): NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIKey: BAQRPTTXPKFDPA-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as substrate preincubated for 15 mins followed by substrate addition and measured by colorimetric method based esterolytic assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 620.03, ALogP 3.5, HBA 6, HBD 3, PSA 142.66, QED 0.34
Compound (SMILES): CC1=C(CC(=O)c2sccc2Br)C(=O)c2ccccc2C1=O
InChIKey: PDFKFXFZHYHCIS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human BT-549 cells
Measurement: IC50 = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 375.24, ALogP 4.48, HBA 4, HBD 0, PSA 51.21, QED 0.74
Compound (SMILES): N#Cc1cccc(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(Br)n2)c1
InChIKey: GFCSVBQGHZQNKJ-HNNXBMFYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as substrate preincubated for 15 mins followed by substrate addition and measured by colorimetric method based esterolytic assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 413.28, ALogP 2.89, HBA 4, HBD 1, PSA 86.09, QED 0.78
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)Cc1ccc(O)cc1)CSSC2(C)C
InChIKey: KJYPAFNUDKVSQB-DATCEBALSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential and measured for 1 to 5 days in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1846.9
Compound (SMILES): O=C(CS(=O)(=O)O)Nc1ccc(N2CCOCC2)c(Br)c1
InChIKey: OGEMZMYUTTZMCI-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: Q9D358
Assay: Inhibition of N-terminal His-tagged full length mouse LMW-PTP expressed in Escherichia coli BL21(DE3) by SDS PAGE based mass spectrometry analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 379.23, ALogP 1.11, HBA 5, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3O)SC2=S)c1
InChIKey: XWBBAAIGYNSDRW-ATVHPVEESA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Binding affinity to DDX3X (unknown origin) assessed as inhibition constant
Measurement: Ki = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 398.51, ALogP 3.93, HBA 5, HBD 2, PSA 69.64, QED 0.59