lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC[C@H]2CCCNC2)cc1
InChIKey: SGEXQIUVSGWABP-MSLLRLGPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 547.72, ALogP 3.04, HBA 7, HBD 3, PSA 117.2, QED 0.35
Compound (SMILES): CC(=O)N[C@H]1/C(=N/NC(=O)Nc2ccc(C)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: VMKQTBUHEWWXTF-PSAFMVFHSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Competitive inhibition of N-terminal His-tagged human OGA using pNP-GlcNAc as chromogenic substrate assessed as inhibition constant by measuring liberation of nitrophenol preincubated with enzyme followed by substrate addition by Dixon plot analysis
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 366.37, ALogP -0.95, HBA 7, HBD 6, PSA 152.51, QED 0.38
Compound (SMILES): CCOc1cc2c(cc1OCCCF)CCN1CC(CC(C)C)C(O)CC21
InChIKey: SWKIVYUIDZKJOG-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat brain incubated for 30 mins by liquid scintillation spectrometry analysis
Measurement: IC50 = 56.58 nM (pChEMBL 7.25)
Descriptors: MW 379.52, ALogP 4.15, HBA 4, HBD 1, PSA 41.93, QED 0.69
Compound (SMILES): C#CCCCCOc1ccc(-c2oc3ccccc3c(=O)c2OCc2cccc(C(=O)OC)c2)cc1
InChIKey: YWAKBNWCYOZOGG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 482.53, ALogP 6.01, HBA 6, HBD 0, PSA 74.97, QED 0.16
Compound (SMILES): COc1ccc(-c2ccc(OCc3ccccc3)c(F)c2)cc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: CCACBAPOIYADMO-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 519.53, ALogP 5.43, HBA 6, HBD 2, PSA 100.45, QED 0.3
Compound (SMILES): CCOC(=O)C1=C(CN2CCC3(CC2)CNC(=O)C3)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: IUXWWILCKWHYQC-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid protein in HBV infected in human HepDES19 cells assessed as inhibition of viral replication incubated for 3 days by strand preferential qPCR analysis
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 576.49, ALogP 3.56, HBA 8, HBD 2, PSA 95.92, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc3occ(CNC4CCNC4)c3cc2-c2ccc(C#N)cc2)c(F)c1
InChIKey: YSBGZDHINUNSJV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 425.51, ALogP 5.54, HBA 4, HBD 2, PSA 60.99, QED 0.44
Compound (SMILES): Fc1cnc(Nc2ccc(-c3ccsc3)cn2)nc1Nc1cccc(C(F)(F)F)c1
InChIKey: KRNIWFJLEHEGRG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 431.42, ALogP 6.25, HBA 6, HBD 2, PSA 62.73, QED 0.37
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2CCN3C(=O)C2CCCC2)c(=O)[nH]1
InChIKey: AKNLORRCUVZTRM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 394.2 nM (pChEMBL 6.400000095367432)
Descriptors: MW 568.72, ALogP 4.5, HBA 5, HBD 2, PSA 94.74, QED 0.44
Compound (SMILES): Cc1cc2c(c(-c3nn4cc(C)nc4s3)c1)CCN(C)C2=O
InChIKey: QJLCTFMPYPNQCV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 312.4, ALogP 2.7, HBA 5, HBD 0, PSA 50.5, QED 0.69
Compound (SMILES): CNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(C(=O)NCc3ccc(C(F)(F)F)cc3)CC2)n1
InChIKey: FBYPKVYBECOZQX-RHKCVOJBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for 30 mins by fluorescence based assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 541.62, ALogP 5.43, HBA 7, HBD 4, PSA 103.86, QED 0.27
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(F)c3Cl)ccc2O1
InChIKey: FAGXMDPMHLPWTF-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 561.91, ALogP 6.13, HBA 4, HBD 1, PSA 83.91, QED 0.29
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(-c4ccccc4C)c(=O)oc3c2)CCCC1
InChIKey: SVTONBVOYSEICO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.52, ALogP 6.78, HBA 3, HBD 0, PSA 39.44, QED 0.44
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@@H]3CNC[C@@H](F)C3)cn2)c1
InChIKey: CPBXJSPVZIPJMX-IRXDYDNUSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of DGAT2 in human hepatocytes using [14C]-glycerol as substrate preincubated for 15 mins followed by substrate addition and measured after 3 hrs by thin layer chromatography
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.46, ALogP 2.55, HBA 8, HBD 2, PSA 111.15, QED 0.58
Compound (SMILES): Cc1c(N2CC[C@@H](C3(N)CC3)C2)c(F)cc2cc(C(N)=O)c(=O)n(C3CC3)c12
InChIKey: UNHCYVLSOPVNDQ-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG after 60 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.46, ALogP 2.2, HBA 5, HBD 2, PSA 94.35, QED 0.84
Compound (SMILES): O=C(Oc1cccc2c1C(=O)C=CC2=O)c1ccccc1
InChIKey: RMNMUVXBOYSHJV-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of DNA topoisomerase 1 (unknown origin)
Measurement: IC50 = 90560 nM (pChEMBL 4.039999961853027)
Descriptors: MW 278.26, ALogP 2.84, HBA 4, HBD 0, PSA 60.44, QED 0.63
Compound (SMILES): O=C(O)CCCCCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
InChIKey: LCQWFDRUSGPRTF-ICGSVKGVSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 465.5, ALogP 0.72, HBA 10, HBD 5, PSA 167.39, QED 0.28
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccccc3)c(C3CCCCC3)c2[nH]1
InChIKey: WCGAKRFLBHIMPG-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 307.4, ALogP 4.05, HBA 3, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): O=C(C[C@@H]1Cc2cc(Cl)c3[nH]c(=O)n(CC(F)(F)F)c3c2CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: VBZBTVHQXALNAJ-HNNXBMFYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 674, ALogP 3.9, HBA 7, HBD 2, PSA 129.09, QED 0.31
Compound (SMILES): COc1ccc(-c2nnn(CCN)n2)cc1
InChIKey: FHPKDNRSYHKLSG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentration 9 nM using Arg-AMC as substrate preincubated for 15 mins followed by substrate addition and measured every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 219.25, ALogP 0.31, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): CC(C)COc1ccc(-c2ncccn2)cc1C#N
InChIKey: GXMWTTABXXQZMY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition measured for every 30 sec by spectrophotometric analysis
Measurement: IC50 = 1611 nM (pChEMBL 5.789999961853027)
Descriptors: MW 253.31, ALogP 3.05, HBA 4, HBD 0, PSA 58.8, QED 0.84
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)C1
InChIKey: MHGMKTVDZXADNH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 439.48, ALogP 3.17, HBA 5, HBD 2, PSA 105.72, QED 0.47
Compound (SMILES): N#Cc1nc2cc(Cl)ccc2o1
InChIKey: PNCPFMQXBPUCMF-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 178.58, ALogP 2.35, HBA 3, HBD 0, PSA 49.82, QED 0.62
Compound (SMILES): Cn1cc(-c2n[nH]c3cc(Br)ccc23)cn1
InChIKey: PIXKDRYQDMPECX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 277.12, ALogP 2.73, HBA 3, HBD 1, PSA 46.5, QED 0.74
Compound (SMILES): CNc1nc(NCc2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2)nc(N2CCN(C)CC2)n1
InChIKey: XONSMPLUPHZHKW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for 30 mins by fluorescence based assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 514.56, ALogP 3.23, HBA 8, HBD 3, PSA 98.31, QED 0.42
Compound (SMILES): O=C(NCCCN1CCCC1)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIKey: QXQPBOWAKDEJBR-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 508.59, ALogP 5.6, HBA 4, HBD 1, PSA 48.47, QED 0.4
Compound (SMILES): O=C(NCCS(=O)(=O)O)c1ccc(COc2ccc(C(F)(F)F)cc2Cl)cc1
InChIKey: IQJAEAUVRZQGPT-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 437.82, ALogP 3.56, HBA 4, HBD 2, PSA 92.7, QED 0.65
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cccc(F)c1
InChIKey: WVHOELHMCDQTOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 17630 nM (pChEMBL 4.75)
Descriptors: MW 380.26, ALogP 5.19, HBA 1, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CC(O)C[Se]c2ccccc2)cc1
InChIKey: BMFFFZXPNNWEAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 98.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 449.29
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(C3CC3)cc2F)c1
InChIKey: KWKRSBLELBGGSQ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 418.39, ALogP 4.62, HBA 4, HBD 2, PSA 72.94, QED 0.59
Compound (SMILES): COC(=O)N[C@H]1CCC[C@@H]2CC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cc4)[nH]3)N2C1=O
InChIKey: UNBVOQXPDWSDET-WNOZARMSSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1b NS5A infected in HuH-7-Luc/Neo-ET cells assessed as reduction in viral replication measured by Luciferase reporter gene assay
Measurement: EC50 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 736.87, ALogP 6.12, HBA 8, HBD 4, PSA 174.64, QED 0.16
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccccn4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: WLJALOYLOJDZQW-BVSLBCMMSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 490.65, ALogP 4.92, HBA 7, HBD 2, PSA 96.17, QED 0.49
Compound (SMILES): Cc1cc2nc3n(c(=O)c2cc1NCc1ccc(Cl)cc1O)CCC3
InChIKey: OYJAEYRVAJZLSF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 355.83, ALogP 3.62, HBA 5, HBD 2, PSA 67.15, QED 0.75
Compound (SMILES): CCC[C@@H](c1nc2ccc(Br)cc2c(=O)n1CC)N1CCN[C@@H](C)C1
InChIKey: CCSYRVYORQUIJU-GUYCJALGSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 407.36, ALogP 3.31, HBA 5, HBD 1, PSA 50.16, QED 0.83
Compound (SMILES): Cc1c(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nc12
InChIKey: IEZRNQOKFRKCBG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 773.82, ALogP 5.42, HBA 11, HBD 2, PSA 146.46, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(N(c2cc(N3CCc4cc(S(C)(=O)=O)ccc43)ncn2)C(F)(F)F)CC1
InChIKey: CEAZLLQAUWMAMF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element-luciferase reporter gene incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 541.6, ALogP 4.3, HBA 8, HBD 0, PSA 95.94, QED 0.53
Compound (SMILES): Cc1ccc(-c2ccc3c(C(=O)NCC4CCNCC4)c[nH]c3c2)cc1
InChIKey: UEDPOOKKDGHBEY-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 48900 nM (pChEMBL 4.309999942779541)
Descriptors: MW 347.46, ALogP 3.87, HBA 2, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): N=C(N)NCCCCCCCC(=O)NCCCC[C@H](NC(=N)N)C(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2
InChIKey: XVLJJEOPGFKNIW-XIJSCUBXSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 KP-5mvcR gp120 interaction with CD4 in human TZM-bl cells assessed as decrease in viral entry by MTT assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 746.4, ALogP 2.64, HBA 7, HBD 10, PSA 243.44, QED 0.04
Compound (SMILES): C[C@H](n1cnnc1-c1cccc(NC(=O)c2cccc3cccnc23)n1)C(F)(F)F
InChIKey: FBHUNJDTZCDBGA-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using myelin basic protein as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.38, ALogP 4.26, HBA 6, HBD 1, PSA 85.59, QED 0.54
Compound (SMILES): O=C(O)c1ccc2c(Br)n[nH]c2c1
InChIKey: PKOJMSAMIIFLSC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 > 770000 nM (pChEMBL 3.114000082015991)
Descriptors: MW 241.04, ALogP 2.02, HBA 2, HBD 2, PSA 65.98, QED 0.8
Compound (SMILES): Cc1ccc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)cc1
InChIKey: PMQSLNUHHZIGAS-QFIPXVFZSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 543.44, ALogP 5.26, HBA 5, HBD 2, PSA 92.79, QED 0.31
Compound (SMILES): NC(=O)Cn1nnc2cc(-c3c[nH]c4ccccc34)ccc21
InChIKey: WWMNIVQWMHWOTB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.31, ALogP 2.06, HBA 4, HBD 2, PSA 89.59, QED 0.61
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NCCCNC3CC3)n2)cn1
InChIKey: NJYOFODRFANOQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 270.3 nM (pChEMBL 6.570000171661377)
Descriptors: MW 377.37, ALogP 3.06, HBA 7, HBD 3, PSA 98.55, QED 0.61
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCC)C(=O)O)C(=O)NCCOCCOCC(=O)O)C(=O)O
InChIKey: ISTMKUBIPAMNNQ-QXUSSCGESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of GLP1R (unknown origin) CRE-bla expressed in CHO-K1 cells assessed as receptor potency incubated for 1 hrs by time resolved fluorescence resonance energy transfer immunoassay
Measurement: EC50 = 0.0142 nM (pChEMBL 10.850000381469727)
Descriptors: MW 914.19, ALogP 5.53, HBA 10, HBD 8, PSA 275.86, QED 0.03
Compound (SMILES): CCN(C(=O)C1CCCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: CGPYNUFKDCQMSV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 198.7 nM (pChEMBL 6.699999809265137)
Descriptors: MW 598.79, ALogP 5.66, HBA 5, HBD 2, PSA 94.74, QED 0.33
Compound (SMILES): O=C(N[C@@H](CO)C(=O)O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: LNERQUMZXIEUHP-AWEZNQCLSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.77, ALogP 3.11, HBA 4, HBD 3, PSA 95.86, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: JXFDIAVOJUVWHA-APTYEVGVSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of 125I-glucagon from human GCGR expressed in HEK293 cells membranes incubated for 6 hrs by liquid scintillation counting method
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 3143.49
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(OCc4ccc(Cl)cc4Oc4ccccc4)C3)C[C@H]2N1
InChIKey: LDQPCFUWDSJVGK-RTWAWAEBSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant MAGL (unknown origin) using 4-Nitrophenlyacetate as substrate incubated for 15 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 471.94, ALogP 3.04, HBA 5, HBD 1, PSA 80.34, QED 0.72
Compound (SMILES): O=C(O)c1cccc(COc2ccc3ccccc3c2)c1F
InChIKey: AFRBSLMBYGTOAA-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 296.3, ALogP 4.26, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CN(C(=O)CN3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: UFCSFQQMMHEHHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 660.68, ALogP 2.78, HBA 11, HBD 1, PSA 134.9, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
InChIKey: IHALTRUUKGOSOZ-DOCZMJICSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to recombinant His-tagged Cbl-b (unknown origin) (39 to 368 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by biofilm interference assay
Measurement: Kd = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 742.72, ALogP -1.57, HBA 10, HBD 9, PSA 304.09, QED 0.07
Compound (SMILES): C[C@]1(C(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H]2Cc3ccc(cc3)OCCCCCCCC(=O)N3CCC[C@H]3C(=O)N2)CO1
InChIKey: NJKVKCIEAJWIAP-GDDXUJBHSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S proteasome LMP2 using Ac-PAL-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 167.7 nM (pChEMBL 6.78000020980835)
Descriptors: MW 595.78, ALogP 4.25, HBA 6, HBD 2, PSA 117.34, QED 0.48
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(CO)c(O)cc(C)c2O1)CCC=C1COC(c2ccc([N+](=O)[O-])cc2)OC1
InChIKey: LTUITXBTMRLDBU-CFBAFLTESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 591.75, ALogP 8.09, HBA 7, HBD 2, PSA 111.29, QED 0.15
Compound (SMILES): COc1ncnc(-c2ccc(-c3cc4nnn(C5CC(C)(C)NC(C)(C)C5)c4nn3)c(O)c2)n1
InChIKey: ZNSFSXYSTJPUPK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by ELISA-based MSD electrochemiluminescence assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 461.53, ALogP 2.94, HBA 11, HBD 2, PSA 136.65, QED 0.47
Compound (SMILES): CCCCC1(c2cc(O)c3cc(Cc4ccncc4)c(=O)oc3c2)CCCCC1
InChIKey: ZTXOFKJAKDHIQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 391.51, ALogP 5.88, HBA 4, HBD 1, PSA 63.33, QED 0.53
Compound (SMILES): CC1(CCC(=O)N2CCc3ccccc3C2)NC(=O)NC1=O
InChIKey: UIUVEDUDHUPZFS-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 301.35, ALogP 0.95, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2Cl)C1
InChIKey: GJBNPTURVKFXRG-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of recombinant human GST-tagged BTK (2 to 659 end residues) expressed in baculovirus expression system assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate measured every 2 mins for 2 hrs in presence of ATP by microplate reader assay
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 574.06, ALogP 6.33, HBA 6, HBD 2, PSA 103.87, QED 0.26
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Cc1cn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]/c1=N\OCc1ccccc1
InChIKey: SZUGHDUOIRIMNR-YKZNYDHQSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by microplate reader method
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 521.36, ALogP -0.53, HBA 10, HBD 6, PSA 213.13, QED 0.18
Compound (SMILES): COc1ccc(-c2ccc3c(c2)[nH]c2cnc(NC(=O)C4CC4)cc23)cc1
InChIKey: MJQVTTPZMXIUJF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.41, ALogP 4.74, HBA 3, HBD 2, PSA 67.01, QED 0.55
Compound (SMILES): CC1(C)CC(=O)N(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)C1
InChIKey: ZXDDBAXAXVBWFC-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.43, ALogP 2.57, HBA 7, HBD 1, PSA 84.65, QED 0.73
Compound (SMILES): O=C(Nc1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12)c1cccnc1
InChIKey: JEBMRMANCAOUHT-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 405.39, ALogP 2.46, HBA 8, HBD 2, PSA 106.33, QED 0.53
Compound (SMILES): CN1C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1
InChIKey: PQNUOWCLSQXVPA-COQAPAFSSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1156.38
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(F)cc3)ncnc12
InChIKey: WBOJNPOFWWQXBX-QGZVFWFLSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residues) expressed in Sf21 cells using FITC-AHA-AKRRRLSSLRA-OH as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 365.41, ALogP 2.73, HBA 5, HBD 2, PSA 84.14, QED 0.7
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1.Cl
InChIKey: QRIQYJXARQJMMJ-BQAIUKQQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 551.73, ALogP 4.72, HBA 7, HBD 2, PSA 97.72, QED 0.4
Compound (SMILES): COc1ccc2occ(/C=C/c3ccccc3)c(=O)c2c1
InChIKey: VPFZEPJEKJPRKK-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins measuring increase in emission signal at 400 nm multimode plate reader assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 278.31, ALogP 3.97, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)ccc(F)c2OCCOc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: BBIVCWWQPMOKAC-MSOLQXFVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated KRAS G12C/C51S/C80L/C118S mutant (unknown origin) pretreated for 60 mins followed by recombinant SOS addition by SOS-catalyzed nucleotide exchange-based TR-FRET analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 637.09, ALogP 5.28, HBA 9, HBD 0, PSA 102.68, QED 0.28
Compound (SMILES): COc1ccc([C@H](C)NC(=O)c2cnc3ccc(-c4cnn(C)c4)cn23)cc1
InChIKey: XFBQGNNACTXBPY-AWEZNQCLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 375.43, ALogP 3.23, HBA 6, HBD 1, PSA 73.45, QED 0.58
Compound (SMILES): NC1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIKey: BWFNOCLZALFPLG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 463.9, ALogP 4.96, HBA 7, HBD 3, PSA 91.99, QED 0.49
Compound (SMILES): CC(C)c1ccccc1-c1cn(CCOc2cccc3ccccc23)c2cccc(-c3ccccc3C(=O)O)c12
InChIKey: XGXMFIZJBFLLNN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mc1-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 525.65, ALogP 9.03, HBA 3, HBD 1, PSA 51.46, QED 0.22
Compound (SMILES): COc1cc(NC(=O)CCC(C)C)ccc1-c1cnco1
InChIKey: VSLWLKNJZZJPPK-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 288.35, ALogP 3.72, HBA 4, HBD 1, PSA 64.36, QED 0.88
Compound (SMILES): CC(O)(CCCCCCO)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: TZQMDXPSIZYUCJ-HKIFLSDQSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Agonist activity at SMO in mouse NIH3T3 cells incubated for 2 hrs by Bright-Glo luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.66, ALogP 5.62, HBA 3, HBD 3, PSA 60.69, QED 0.37
Compound (SMILES): O=C(Cc1cccc(Cl)c1Cl)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIKey: RAEHJMDFGJYCKW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 462.69, ALogP 5.71, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): O=C(N[C@H]1CCOC1)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(F)c2)ccn1
InChIKey: IXQMRIBKBYNIJK-FQEVSTJZSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 435.47, ALogP 4.16, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2nc3ccc(Cl)cc3s2)cc1
InChIKey: KAYAQNNUWCPCKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 629.2 nM (pChEMBL 6.199999809265137)
Descriptors: MW 410.91, ALogP 2.33, HBA 6, HBD 3, PSA 114.18, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)[C@H](Cc1ccsc1)N(C=O)CC2
InChIKey: IDPBHPSBOJLGQV-HNNXBMFYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.41, ALogP 3.06, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: MGAKLHGEHYMSSJ-OALUTQOASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 554.56, ALogP -1.44, HBA 9, HBD 4, PSA 206.96, QED 0.18
Compound (SMILES): Cn1nnc2ccc(-c3c[nH]c4ccccc34)c(N)c21
InChIKey: MSXKMWFQAJPRGJ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 263.3, ALogP 2.7, HBA 4, HBD 2, PSA 72.52, QED 0.52
Compound (SMILES): O=C(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)n1ccc2cccnc21
InChIKey: JXBDCZIEHGTKCP-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 transfected in COS7 cells using pNP-TMP as substrate incubated for 35 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.32, ALogP 1.89, HBA 7, HBD 1, PSA 124.2, QED 0.57
Compound (SMILES): COC(=O)C(Nc1cccc(S(N)(=O)=O)c1)C(=O)c1ccc(OC)cc1
InChIKey: QHZSAEVPTLNXTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2547 nM (pChEMBL 5.590000152587891)
Descriptors: MW 378.41, ALogP 1.18, HBA 7, HBD 2, PSA 124.79, QED 0.42
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCC(=O)NCc4cn(-c5ccccc5)nn4)CC[C@]3(C)CC[C@]12C
InChIKey: VWIZACSHBLPYME-YXZQVLARSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 664.85, ALogP 7.05, HBA 8, HBD 2, PSA 123.41, QED 0.32
Compound (SMILES): O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12
InChIKey: CKFVSFXLFRDJNT-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of wild type ERAP1 (unknown origin) using L-Rho-Succ-FKARKF as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by flourescence assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 449.87, ALogP 5.24, HBA 3, HBD 2, PSA 79.54, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1
InChIKey: QEUHUJQIFXSYGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 413.46, ALogP 1.68, HBA 5, HBD 1, PSA 113.92, QED 0.7
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C1COc2ccccc2C1
InChIKey: PKTXNUGRYLONCX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN- 5B1-4 insect cells using kynuramine as substrate preincubated for 10 mins in presence of substrate followed by enzyme addition and measured every minute for 30 mins by spectrophotometry analysis
Measurement: IC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 287.75, ALogP 3.53, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: OJYNVDARYSMONI-UGLAUGGJSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1452.71
Compound (SMILES): COc1cc(COc2ccc(C(F)(F)F)cc2Cl)cc(C(=O)O)c1
InChIKey: YVSVUCQFXITJDH-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 360.71, ALogP 4.64, HBA 3, HBD 1, PSA 55.76, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(-c2cn3c(nc4ccccc43)c(N)n2)cc1
InChIKey: VFGDBVCXJFYULL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human recombinant A2A receptor expressed in human HEK293 cell membrane preincubated for 5 mins and measured after 1.5 hrs by radioligand competition binding assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 316.41, ALogP 4.43, HBA 4, HBD 1, PSA 56.21, QED 0.56
Compound (SMILES): CC(C)(NC[C@@H](O)[C@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: HTRWHSIODNCCFP-JHOUSYSJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 492.71, ALogP 6.3, HBA 3, HBD 3, PSA 44.29, QED 0.21
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CC=C(c4ccccc4)CC3)c(O)cc(O)c12
InChIKey: ZJKKQVGAKVFNRG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 139.5 nM (pChEMBL 6.860000133514404)
Descriptors: MW 441.48, ALogP 4.87, HBA 6, HBD 3, PSA 94.14, QED 0.42
Compound (SMILES): COC(=O)c1cccc(C#Cc2ccccc2Nc2ncnc3ccc(Cl)nc23)c1
InChIKey: JHJUWQZTSIFWBX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MKN1 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.85, ALogP 4.61, HBA 6, HBD 1, PSA 77, QED 0.3
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Nc4c(F)cccc4OC)c(F)cc32)cs1
InChIKey: DSFZMDKHAONJTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.44, ALogP 4.48, HBA 6, HBD 2, PSA 68.18, QED 0.51
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccc3)cc2)c(C(N)=O)n1N
InChIKey: NDHHSDNAJZXRBK-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 458.52, ALogP 2.85, HBA 6, HBD 3, PSA 136.34, QED 0.39
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1CC1CCOCC1
InChIKey: FSLWHKLPLFINQQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.51, ALogP 4.44, HBA 8, HBD 0, PSA 84.43, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(-c4ccccc4)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: GXQBOOFNAQBFPW-YKQZZPSBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 534.61, ALogP 7.41, HBA 5, HBD 1, PSA 82.06, QED 0.24
Compound (SMILES): O=C(NCc1ncc(F)cc1F)c1cnc(N2CCC(N3CCCC4(CC4)C3)C(F)C2)s1
InChIKey: LKPAKMYDZQMMOO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of human alpha 2C adrenergic receptor expressed in CHO-K1 cells coexpressing Gaq and aequorin assessed as suppression of noradrenaline-induced intracellular calcium release by bioluminescence assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 465.55, ALogP 3.54, HBA 6, HBD 1, PSA 61.36, QED 0.73
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2)c(-c2cccc(Cl)c2)o1
InChIKey: LYHGWQGVYBHAFU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 327.77, ALogP 4.68, HBA 3, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C#N)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: LOJVVUQLHLHRMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) by LC-MS analysis
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 438.5, ALogP 3.91, HBA 9, HBD 0, PSA 101.07, QED 0.41
Compound (SMILES): NC(=O)c1cnc(NC2CCCCC2)nc1N[C@@H]1CCC[C@H](O)C1
InChIKey: WBXFOEOHNIQXIB-OLZOCXBDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 333.44, ALogP 2.04, HBA 6, HBD 4, PSA 113.16, QED 0.66