lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC(=O)CN3CC(CF)C3)cc2F)N1CC(F)(F)CO
InChIKey: TXVCQLXSONGYHE-PVPMGCCUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 536.55, ALogP 4.25, HBA 4, HBD 3, PSA 71.6, QED 0.38
Compound (SMILES): COc1cccc2oc(=O)c(S(N)(=O)=O)cc12
InChIKey: CVMZHVIFOAOFSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5756 nM (pChEMBL 5.239999771118164)
Descriptors: MW 255.25, ALogP 0.45, HBA 5, HBD 1, PSA 99.6, QED 0.79
Compound (SMILES): CSc1ccccc1NC1=C(c2ccccc2Cl)C(=O)NC1=O
InChIKey: QOPMGOKMDUADMG-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 344.82, ALogP 3.54, HBA 4, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): COc1cc(OC)cc(N(CCNC2CC2)c2ccc3ncc(-c4cnn(C)c4)c(=O)n3c2)c1
InChIKey: HNHYKMOSINMUHV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 460.54, ALogP 3, HBA 9, HBD 1, PSA 85.92, QED 0.41
Compound (SMILES): [O-][n+]1c(CBr)c(CBr)[n+]([O-])c2ccccc21
InChIKey: DQKNFTLRMZOAMG-UHFFFAOYSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of PRDX1 (unknown origin) in presence of cofactor A/cofactor B/NADPH incubated for 25 mins
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 347.99, ALogP 1.9, HBA 2, HBD 0, PSA 53.88, QED 0.47
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3ccc(Cl)cc3)[C@@H]1CO2
InChIKey: QWSLRVUGOHVJKP-IFMALSPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 430.93, ALogP 3.69, HBA 5, HBD 1, PSA 60.03, QED 0.68
Compound (SMILES): COc1ccc(CNc2cc3c(=O)n4c(nc3cc2C)CCC4)c(O)c1
InChIKey: OYIGHVWTUBUKDT-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 351.41, ALogP 2.98, HBA 6, HBD 2, PSA 76.38, QED 0.76
Compound (SMILES): O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-])OCCc1cccc(Cl)c1.[Na+]
InChIKey: KFXRRXAEEYFQAA-FCSMXUNPSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His-tagged SARS-CoV-2 Main protease BetaCoV/Wuhan/WIV04/2019 expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQ/SGFRKME(Edan) as substrate followed by compound addition by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 532.02, ALogP 0.99, HBA 7, HBD 5, PSA 171.13, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc5ccccc5cn4)n3)cc1)CC2
InChIKey: INPSPUYFMISQQP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MCF7 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 11.5 nM)
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 671.76, ALogP 5.77, HBA 11, HBD 1, PSA 125.75, QED 0.18
Compound (SMILES): COc1ccc(C(=O)O)cc1OC[C@@H](C)Oc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIKey: MMAUJIFOEHPQTP-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 430.5, ALogP 4.87, HBA 6, HBD 2, PSA 102.29, QED 0.55
Compound (SMILES): COc1ccc(-n2cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nn2)cc1
InChIKey: AHZPABLWMIVXCR-QFBILLFUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 356.38, ALogP 3.2, HBA 5, HBD 1, PSA 51.97, QED 0.74
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4c(=O)n(C)c(C(C)C)nc34)sc2c1
InChIKey: KQQMNGVZJNHQBP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.93, ALogP 5.3, HBA 6, HBD 0, PSA 57.01, QED 0.46
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3cc(-c4cnn(CCN(C)C)c4)ccn23)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: BQODGOMHYSMCGK-QGZVFWFLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 568.63, ALogP 5.75, HBA 8, HBD 1, PSA 90.68, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)C1CC(O)(C#N)C(CC(C)C)CN1CC2
InChIKey: DGLPXLLFZLJOLW-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 344.46, ALogP 2.92, HBA 5, HBD 1, PSA 65.72, QED 0.85
Compound (SMILES): c1ccc2c(-c3ccc4nnn(CCN5CCNCC5)c4c3)c[nH]c2c1
InChIKey: RBVHLCAWUKSDHN-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 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 346.44, ALogP 2.48, HBA 5, HBD 2, PSA 61.77, QED 0.6
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: BAPOZHUCUVYSIB-CVGILMMLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Partial agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 806.97, ALogP 3.88, HBA 6, HBD 8, PSA 221.39, QED 0.04
Compound (SMILES): CCCCc1oc2ccc(NS(=O)(=O)c3cccnc3)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: SQOSVCYFBAMNPZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 619.83, ALogP 7.87, HBA 7, HBD 1, PSA 101.74, QED 0.08
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: LUTZGHOWHQSXSA-ZPAWJIGKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 882.8, ALogP 3.33, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C2CC(F)(F)C2)n1
InChIKey: VALHFEBMDQQHJF-UHFFFAOYSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 389.37, ALogP 2.3, HBA 8, HBD 1, PSA 99.75, QED 0.72
Compound (SMILES): Cc1ccc2cccc(S(=O)(=O)N3CCN(c4nccc5sccc45)CC3)c2n1
InChIKey: KLZSXJJLMWSGOR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2-BCRP cells preincubated for 30 mins followed by Hoechst 33342 addition and measured at 60 secs time interval for 120 mins by fluorescence assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.55, ALogP 3.66, HBA 6, HBD 0, PSA 66.4, QED 0.5
Compound (SMILES): CN1CCN(c2nc(N)nc(CCCOc3cccc(Cl)c3Cl)n2)CC1
InChIKey: LESXVBRTQORAMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 397.31, ALogP 2.52, HBA 7, HBD 1, PSA 80.4, QED 0.75
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)NC(Cc3ccccc3)(c3ccccc3)C2=O)cc1
InChIKey: HROGTKPATVOLHY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 415.45, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: TZENZVMDGYSHOM-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 = 862.1 nM (pChEMBL 6.059999942779541)
Descriptors: MW 375.49, ALogP 2.36, HBA 4, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): CCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCc1ccc(O)c(O)c1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: JCHTZIZMGLMUJT-LBNVMWSVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 556.68, ALogP 3.23, HBA 7, HBD 4, PSA 136.4, QED 0.22
Compound (SMILES): CCOC(=O)c1ccnc(-c2ccnn2C)c1
InChIKey: GGMNHTQTSRWIBA-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.25, ALogP 1.66, HBA 5, HBD 0, PSA 57.01, QED 0.75
Compound (SMILES): CCOc1nc2ccc(OC)cc2n1CCNC(=O)C1CCC1
InChIKey: QIOYUWITBFJOES-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in CHO cells incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 1, PSA 65.38, QED 0.85
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2[C@@H]2CCOC2)n1
InChIKey: SCYJLANTBOIPFX-LLVKDONJSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 369.39, ALogP 1.3, HBA 9, HBD 1, PSA 108.98, QED 0.72
Compound (SMILES): O=C(Cn1cc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)cn1)Nc1cccc(C(F)(F)F)c1F
InChIKey: KFJJIPIRJWHNIJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 486.43, ALogP 4.57, HBA 5, HBD 3, PSA 104.7, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cccc(Cl)c2)[C@@H]1C
InChIKey: SKRMHANVZWEHPB-SLQAJWMNSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 587.08, ALogP 6.63, HBA 7, HBD 1, PSA 105.09, QED 0.25
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOCc1ccc(Cl)cc1
InChIKey: YUWZWQQUVGTWHK-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using 1% starch as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance method
Measurement: IC50 < 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 295.73, ALogP 2.97, HBA 5, HBD 0, PSA 70.19, QED 0.47
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4scc(-c5cnc6ccccc6c5)c4n3)cc2)CC1
InChIKey: RPLPWQYHADAKPV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 466.61, ALogP 5.79, HBA 7, HBD 1, PSA 57.18, QED 0.35
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(Br)cc(C(=O)O)c2)c1=O
InChIKey: LQKFJSHRYWSHQP-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 475.34, ALogP 1.47, HBA 7, HBD 2, PSA 110.56, QED 0.63
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)c2)C[C@@H]1O
InChIKey: NLYVIEPYNMFUDJ-GGPKGHCWSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 471.54, ALogP 1.33, HBA 9, HBD 3, PSA 149.43, QED 0.4
Compound (SMILES): CCc1cc(Nc2nc(N[C@@H](C)C3CCCCC3)nc3ccccc23)n[nH]1
InChIKey: GUNNUJMAJVZQNH-AWEZNQCLSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 364.5, ALogP 5.04, HBA 5, HBD 3, PSA 78.52, QED 0.57
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(-c3n[nH]c4cc(F)ccc34)c2)cc1
InChIKey: UVTORBVTBSZTAK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 381.43, ALogP 4.48, HBA 3, HBD 2, PSA 74.85, QED 0.55
Compound (SMILES): CCOC(=O)C1=C(CN2CCC3(CC2)CNC3=O)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: QTTYXJNHSPTAIV-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 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 562.46, ALogP 3.17, HBA 8, HBD 2, PSA 95.92, QED 0.42
Compound (SMILES): Cl.Nc1cccc2c(S(=O)(=O)NC3CC3c3ccccc3)cccc12
InChIKey: UVGPOUDOUGHOKA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.43, ALogP 3.26, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4C[C@@H]5CCCC[C@@H]5N4)cc3)cc21
InChIKey: DLVKZTSJPKNQKL-CMOCDZPBSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human cathepsin C
Measurement: IC50 = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 444.54, ALogP 3.27, HBA 6, HBD 2, PSA 100.06, QED 0.63
Compound (SMILES): NCCN1CCN(CC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QSWAMTSDRBJUFI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 519.65, ALogP 1.07, HBA 7, HBD 3, PSA 114.25, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIKey: AAQUEQYOKSKIDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 443.57, ALogP 2.83, HBA 6, HBD 0, PSA 70.16, QED 0.58
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: GUBZKNSUJVFLNU-SKAFCOJJSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1772.1
Compound (SMILES): CN(C)CCN(C)c1ccc2cc(C(=O)Nc3cc(-c4cccs4)ccc3N)cnc2c1
InChIKey: DNMPOKUSUGUIPK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 preincubated for 10 mins followed by tripeptide substrate addition and measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 445.59, ALogP 4.8, HBA 6, HBD 2, PSA 74.49, QED 0.4
Compound (SMILES): O=C(O)c1cccc(COc2ccccc2Cl)c1F
InChIKey: DZGIPBIUPRNVSI-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 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 280.68, ALogP 3.76, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(N)=O)NC1=O
InChIKey: IYBIYXYTXFGOBO-QUFBWFRHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 2192.48
Compound (SMILES): CC(CCc1ccccc1Cl)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: AIHHGGYTNAEJGG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 386.88, ALogP 3.53, HBA 4, HBD 4, PSA 85.35, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCc2cnco2)cc1
InChIKey: AADDHFWCNRZHEV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 289.29, ALogP 2.17, HBA 5, HBD 2, PSA 93.46, QED 0.82
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)CC1
InChIKey: ZQLILUVVXPRXLE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Covalent inhibition of CDK4 (unknown origin) using histone H1 as substrate incubated for 10 mins in presence of [gamma-32P]ATP by radioactivity based kinase assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 501.59, ALogP 3.39, HBA 9, HBD 1, PSA 113.32, QED 0.4
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)c2ccc3c(c2)OCCO3)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc2ccccc2)CCc2ccccc2)cc1
InChIKey: AWPGRJIMHKDGDB-VFCIBZHASA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 658.75, ALogP 5.44, HBA 7, HBD 2, PSA 120.03, QED 0.18
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(NC3CCNCC3)c2)ncc1C(F)(F)F
InChIKey: SEJNHWFKLKHFJT-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 = 100.6 nM (pChEMBL 7)
Descriptors: MW 392.39, ALogP 2.71, HBA 8, HBD 4, PSA 110.58, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: YKKQNQFDUDELMG-XIGRRNGOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to P38alpha MAPK (unknown origin) using Smad3 as substrate incubated for 1 hr in presence of ATP by ELISA based competitive binding potency assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2237.63
Compound (SMILES): CCCOc1cc2c(cc1OC)CC(CC1(F)CCN(Cc3ccc(F)cc3)CC1)C2=O
InChIKey: FZVRBQIFQKHCHE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 443.53, ALogP 5.37, HBA 4, HBD 0, PSA 38.77, QED 0.55
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCCCCC5)n4c3c2)c1
InChIKey: GCHBEJBYMQHZEM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 391.43, ALogP 5.62, HBA 5, HBD 0, PSA 55.97, QED 0.45
Compound (SMILES): COc1cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c(CC=C(C)C)c1OC)C=CC(C)(C)O4
InChIKey: TVZRVTUAWYCXHH-BQYQJAHWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86-413) (unknown origin) expressed in Escherichia coli BL21 assessed as using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 506.55, ALogP 5.68, HBA 7, HBD 1, PSA 104.43, QED 0.24
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(-n3cc(CO)nn3)cc2)cc1
InChIKey: KBWRMNFEDLRQDN-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.57, ALogP 2.72, HBA 9, HBD 3, PSA 124, QED 0.36
Compound (SMILES): CN1CC[C@@H](Nc2cc3c(-c4cnn(C)c4)n[nH]c3cc2Cl)C1
InChIKey: BMXFYHZEYCIVFI-LLVKDONJSA-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 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 330.82, ALogP 2.73, HBA 5, HBD 2, PSA 61.77, QED 0.77
Compound (SMILES): c1ccc(CNCC[C@@H]2CCC[C@H](c3ccccc3)O2)cc1
InChIKey: KCBHKHSZASKQOF-VQTJNVASSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured after 120 mins by solid scintillation counting method
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 295.43, ALogP 4.48, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2csc3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2csc3ccccc23)NC(=O)[C@@H](N)CC(=O)NC1=O
InChIKey: VLJRECLZTAVZDK-RPQURDNOSA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1586.93
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)CN)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H](O)CC(O)(C(F)(F)F)C(F)(F)F
InChIKey: SUSKSVMPORSBKV-OTFGRFGBSA-N
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 (unknown origin) by sensor chip immobilization based surface plasmon resonance analysis
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 541.57, ALogP 5.04, HBA 5, HBD 3, PSA 92.78, QED 0.26
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2ccn3S(=O)(=O)c2cccc(F)c2)CC1
InChIKey: YHTOMGVKYVMOOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.5, ALogP 3.32, HBA 6, HBD 0, PSA 58.44, QED 0.51
Compound (SMILES): CCOc1ccc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc3cccc(F)c23)cn1
InChIKey: ILWNTKASMVFCPG-ZDUSSCGKSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.44, ALogP 5.01, HBA 7, HBD 2, PSA 84.85, QED 0.43
Compound (SMILES): CNC(=O)c1cc2c(cc1F)C[C@@]1(C2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C(C)C
InChIKey: GYLMJPQITNEESX-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 504.51, ALogP 3.96, HBA 4, HBD 1, PSA 76.44, QED 0.51
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIKey: VOAVBNDXAXMDDN-VIFPVBQESA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 395.35, ALogP 2.46, HBA 8, HBD 1, PSA 99.75, QED 0.71
Compound (SMILES): O=C(O)c1ccc(Cl)cc1-c1cccc2c1ccn2CCCOc1cccc2ccccc12
InChIKey: KGDQVKRMGYAUAI-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 455.94, ALogP 7.28, HBA 3, HBD 1, PSA 51.46, QED 0.26
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](N4CCN(C(C)=O)CC4)C3)c3ncnc(N)c23)ccc1Cl
InChIKey: UNYPIMGHSNYOJD-CALCHBBNSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 454.96, ALogP 3.21, HBA 7, HBD 1, PSA 89.51, QED 0.65
Compound (SMILES): Cc1cc(C(C)NC(=O)c2[nH]cc(-c3n[nH]c4cc(C(F)(F)F)ccc34)c2C)no1
InChIKey: PBISLSMCEUHNNE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.39, ALogP 4.67, HBA 4, HBD 3, PSA 99.6, QED 0.45
Compound (SMILES): Cc1cc2sncc2cc1NCc1ncc(Cl)s1
InChIKey: KDJXXRCZWSZKLV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 295.82, ALogP 4.33, HBA 5, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(C)(C)c1cccc(CNCC(O)CNCCC(c2ccccc2)c2ccccc2)c1
InChIKey: QEVPSMYJQDNACG-UHFFFAOYSA-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 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 430.64, ALogP 5.25, HBA 3, HBD 3, PSA 44.29, QED 0.36
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)cc4F)CC3)noc2c1
InChIKey: VWHFISHLSCXQIT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 471.55, ALogP 4.59, HBA 6, HBD 0, PSA 50.97, QED 0.45
Compound (SMILES): NC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)c2cc3ccccc3s2)c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: PKYGKDQHCBXOKJ-LJAQVGFWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 549.65, ALogP 5.37, HBA 5, HBD 3, PSA 110.52, QED 0.22
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCCN2CCN(CC)CC2)c(I)c1
InChIKey: JSXFDCNCVPFOAD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 700.4, ALogP 6.62, HBA 5, HBD 0, PSA 45.92, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)N/N=C(\CC(=O)c3cccs3)C(F)(F)F)c2-c2ccc(F)cc2)cc1
InChIKey: JHRZSHPXDGLECD-VUTHCHCSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 580.55, ALogP 3.7, HBA 9, HBD 2, PSA 149.4, QED 0.14
Compound (SMILES): CC1(C)CC1C(=O)Nc1nc2ccc(Oc3ccc(F)c(NC(=O)Cc4cccc(C(F)(F)F)c4)c3)cc2s1
InChIKey: WANGYKOAXRTHJB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human wild type RIPK1 (M1 to K305) expressed in bacterial system by kinomescan assay
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 557.57, ALogP 7.41, HBA 5, HBD 2, PSA 80.32, QED 0.23
Compound (SMILES): COC(=O)c1cn(-c2ccccc2)c2ccccc12
InChIKey: WVGAXYQYTMLRNQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: EC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 251.28, ALogP 3.42, HBA 3, HBD 0, PSA 31.23, QED 0.65
Compound (SMILES): O=C1C=CC(=O)c2c(Oc3cccs3)cccc21
InChIKey: KMCDATUKVKKSFC-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of DNA topoisomerase 1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.28, ALogP 3.48, HBA 4, HBD 0, PSA 43.37, QED 0.83
Compound (SMILES): C[C@H]1CC(=O)N(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)C1
InChIKey: SYVUXQLYNUSVAB-NSHDSACASA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 382.4, ALogP 2.18, HBA 7, HBD 1, PSA 84.65, QED 0.74
Compound (SMILES): O=C(NO)c1ccc(NCc2nc(-c3ccccc3Cl)nn2-c2ccccc2)cc1
InChIKey: NXKIURPJALKRRH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 184.6 nM (pChEMBL 6.730000019073486)
Descriptors: MW 419.87, ALogP 4.32, HBA 6, HBD 3, PSA 92.07, QED 0.32
Compound (SMILES): O=C(O)c1cc(C(=O)O)c2c(c1)C(=O)c1ccccc1C2=O
InChIKey: QTLAPAJQZWTXED-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.23, ALogP 1.86, HBA 4, HBD 2, PSA 108.74, QED 0.75
Compound (SMILES): N#Cc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
InChIKey: LLRCONPADPLLDY-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.35, ALogP 4.27, HBA 4, HBD 2, PSA 94.04, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5cc(C)ccc5o4)n3)cc1)CC2
InChIKey: WLHUTPWOPQKVSP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MCF7 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 11.5 nM)
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 702.77, ALogP 5.63, HBA 12, HBD 1, PSA 143.07, QED 0.18
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3ccccc3c1)nn2CCCCCCC(=O)NO
InChIKey: UBVRXRRHIZDQEY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 405.46, ALogP 3.08, HBA 8, HBD 3, PSA 131.84, QED 0.23
Compound (SMILES): CN(C)c1nccn2c(-c3ccnc(N)n3)c(-c3ccccc3)nc12
InChIKey: LELKNWROXAPJEO-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1 epsilon expressed in baculovirus infected Sf9 cells using RRKHAAIGSpAYSITA as substrate
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 331.38, ALogP 2.5, HBA 7, HBD 1, PSA 85.23, QED 0.62
Compound (SMILES): O=C1NCc2c1cc(NCCCN1CCOCC1)cc2-c1cccc(O)c1
InChIKey: GMHNLXIYCCPNNP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by HTRF assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 367.45, ALogP 2.44, HBA 5, HBD 3, PSA 73.83, QED 0.68
Compound (SMILES): O=C1O[C@@H](C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)Cc2ccccc21
InChIKey: ZJOXWRFJOUWUKX-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin)
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 478.57, ALogP 2.29, HBA 7, HBD 1, PSA 95.6, QED 0.58
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3[nH]c(-c4cnn(CC)c4C)nc23)C1
InChIKey: PMZWEZMMEBJPOE-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 368.45, ALogP 1.97, HBA 7, HBD 2, PSA 104.62, QED 0.71
Compound (SMILES): COc1cc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)cc1Cl
InChIKey: ASLADTXOLVSOER-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 449.96, ALogP 4.38, HBA 7, HBD 0, PSA 83.31, QED 0.57
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cc(C#N)[nH]n1
InChIKey: VOZGBQOWDIVFIL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.38, ALogP 3.41, HBA 4, HBD 3, PSA 110.25, QED 0.61
Compound (SMILES): COc1ccc(OC)c(-n2c3c(cc(-c4nc(-c5ccc(Cl)cc5)cs4)c2=O)C(=O)NCC3)c1
InChIKey: HDISYKFGQYTXNL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 493.97, ALogP 4.58, HBA 7, HBD 1, PSA 82.45, QED 0.44
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Nc3ncc4ccn(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: JECZPVPRJJYJME-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 incubated for 40 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 485.59, ALogP 3.61, HBA 8, HBD 3, PSA 108.2, QED 0.38
Compound (SMILES): CC(O)c1ccc(CNS(=O)(=O)c2cc(C(=O)O)c(NCc3ccco3)cc2Cl)cc1
InChIKey: DBOGAQDZECLNCJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization measured after 1 hr by ELISA
Measurement: IC50 = 68500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 464.93, ALogP 3.78, HBA 6, HBD 4, PSA 128.87, QED 0.38
Compound (SMILES): Nc1nc2cc(C[C@@H]3CC[C@@]4(O)[C@@H]3O[C@@H](n3ccc5c(N)ncnc53)[C@@H]4O)ccc2cc1F
InChIKey: SWEJAYJJBMNHQE-IPJNOFJESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 450.47, ALogP 1.93, HBA 9, HBD 4, PSA 145.33, QED 0.37
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NCC3CCNCC3)n2)cn1
InChIKey: IWCWSSARZVRMHD-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 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 377.37, ALogP 2.92, HBA 7, HBD 3, PSA 98.55, QED 0.74
Compound (SMILES): CC(Oc1ccc(F)cc1Cl)C1CCN(C(=O)[C@H]2C[C@]3(COC(=O)N3)C2)CC1
InChIKey: RXCYCKJENKBPPV-CBGQLJJTSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 410.87, ALogP 3.37, HBA 4, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): NC(=O)CCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: UHICZWOCIUCFRM-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 13390 nM (pChEMBL 4.869999885559082)
Descriptors: MW 403.27, ALogP 3.45, HBA 4, HBD 2, PSA 90.01, QED 0.66
Compound (SMILES): Fc1cc(-c2cccc(OCc3ccccc3)c2)ccc1CO[C@H]1C[C@@H](N=C=S)C1
InChIKey: BKMOKTUPRISDSA-QUPDYRNUSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 99.8 nM (pChEMBL 7)
Descriptors: MW 419.52, ALogP 6.22, HBA 4, HBD 0, PSA 30.82, QED 0.32
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)c1cccc(OC)c1
InChIKey: YAHOGGKCGYUJBD-KCHLEUMXSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of PTL (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 488.71, ALogP 8.04, HBA 5, HBD 0, PSA 61.83, QED 0.14
Compound (SMILES): Cc1cc(-c2ccco2)nn1S(=O)(=O)Oc1ccccc1
InChIKey: FVRPJLVMXBTYQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 304.33, ALogP 2.62, HBA 6, HBD 0, PSA 74.33, QED 0.74
Compound (SMILES): Cn1cc(-c2ccn3c(-c4ccc(-c5cccc(C(F)(F)F)c5)s4)cnc3c2)cn1
InChIKey: PEBCKPZEQJZPFB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 424.45, ALogP 6.15, HBA 5, HBD 0, PSA 35.12, QED 0.35
Compound (SMILES): CCCCc1c2cc(-c3ccnc(Nc4ccc5c(N6CCOCC6)c(C(C)=O)c(=O)oc5c4)n3)ccc2nn1C
InChIKey: JMJVJBLTWBOIBV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 552.64, ALogP 5.26, HBA 10, HBD 1, PSA 115.38, QED 0.2
Compound (SMILES): CC(N)(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: BYYBSAXSQZOPPS-OZIPQWNZSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 552.08, ALogP 2.42, HBA 10, HBD 4, PSA 170.52, QED 0.29