lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)c4cocn4)C3)ncnc21
InChIKey: PIGUHLRPVFFTQD-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 419.45, ALogP 1.93, HBA 10, HBD 1, PSA 127.75, QED 0.52
Compound (SMILES): COc1cc(Cl)c(C)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: SYYMUHFQKVKZDV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 433.96, ALogP 4.68, HBA 6, HBD 0, PSA 74.08, QED 0.6
Compound (SMILES): COc1c(-c2ccc(F)c(Cl)c2)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
InChIKey: YDBWUUASDAUHAT-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from FABP5 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 12820 nM (pChEMBL 4.889999866485596)
Descriptors: MW 517.94, ALogP 5.87, HBA 4, HBD 2, PSA 92.7, QED 0.32
Compound (SMILES): CC1(C)C[C@H]1C(=O)Nc1nc2ccc(Oc3ccc(F)c(NC(=O)Cc4cccc(C(F)(F)F)c4)c3)cc2s1
InChIKey: WANGYKOAXRTHJB-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of human wild type RIPK3 (M1 to Q307) expressed in bacterial system by kinomescan assay
Measurement: Kd = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 557.57, ALogP 7.41, HBA 5, HBD 2, PSA 80.32, QED 0.23
Compound (SMILES): COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(N)cc3)c2C)c1
InChIKey: BDHJMTYEOPCPKG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 374.42, ALogP 2.01, HBA 8, HBD 1, PSA 109.33, QED 0.68
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCC(=O)N5)CO3)c2n1
InChIKey: VSRUEFVCYYXLCL-LBDOCTSOSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 485.47, ALogP 0.94, HBA 10, HBD 3, PSA 136.95, QED 0.44
Compound (SMILES): C[C@](O)(Cn1ccc(-c2ccccc2)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: QTIQQQXWFXAXOL-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Methods: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagged AR-LBD was prepared and purified using a GST column. Recombinant AR-LBD was combined with [3H]mibolerone (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4, 1.5 mM disodium EDTA, 0.25 M sucrose, 10 mM sodium molybdate, 1 mM PMSF) to determine the equilibrium dissociation constant (Kd) of [3H]mibolerone. Protein was incubated with increasing concentrations of [3H]mibolerone with and without a high concentration of unlabeled mibolerone at 4° C. for 18 h in order to determine total and non-specific binding. Non-specific binding was then subtracted from total binding to determine specific binding and non-linear regression for the ligand binding curve with one site saturation was used to determine the Kd of mibolerone.Increasing concentrations of SARDs or DHT (range: 10−12 to 10−4 M) were incubated with [3H]mibolerone and AR-LBD using the conditions described above. Following incubation, the ligand bound AR-LBD complex was isolated using BiogelHT hydroxyapatite, washed and counted in a scintillation counter after adding scintillation cocktail.
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 413.4, ALogP 4.44, HBA 4, HBD 2, PSA 78.05, QED 0.65
Compound (SMILES): Cc1cccc(CN(CC2(c3ccccc3F)CCCC2)c2ccc(OCCn3cc(COCCOCCOc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)nn3)cc2)c1Cl
InChIKey: LDKOGDKHHNDSAU-FIQOJKKOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha Y537S mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1151.82
Compound (SMILES): Cn1cc(-c2cc(C(=O)NCC[C@H]3CNCCO3)cc(Cc3ccccc3)n2)nn1
InChIKey: TVDVZLKVJBJRCT-IBGZPJMESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 406.49, ALogP 1.58, HBA 7, HBD 2, PSA 93.96, QED 0.62
Compound (SMILES): CCN(c1ccccc1Br)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: CWAJAOBXFPHJDN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 697.65, ALogP 6.83, HBA 6, HBD 3, PSA 133.24, QED 0.16
Compound (SMILES): CN(C)C(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: CXPLMLJTOIYBIV-VSHIBTARSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 566.11, ALogP 2.85, HBA 10, HBD 3, PSA 147.74, QED 0.32
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4ccc5cnccc5c4)n3c2)cc1)N1CCOCC1
InChIKey: TVPNRZPKPMXWJO-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK2 (1 to 465 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 434.5, ALogP 4.69, HBA 5, HBD 0, PSA 59.73, QED 0.41
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(C(C)C3CCOCC3)c12
InChIKey: PEQAEWZTFCCINX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal 6His-tagged BRD4-BD1 Y390A mutant (1 to 477 residue) expressed in Escherichia coli incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.49, ALogP 4.15, HBA 7, HBD 1, PSA 95.17, QED 0.53
Compound (SMILES): CCOC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccc(Cl)cc1
InChIKey: PSCVBIJISQVNJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 154.7 nM (pChEMBL 6.809999942779541)
Descriptors: MW 368.84, ALogP 2.7, HBA 5, HBD 2, PSA 98.49, QED 0.76
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNCCN1CCN(C(=O)CC2CCN(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
InChIKey: FBDCWRDVRHCAFM-MQBHJHSHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 830.99, ALogP -0.33, HBA 11, HBD 8, PSA 254.5, QED 0.06
Compound (SMILES): Cc1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCCC#N)c2)s1
InChIKey: JZOIEFIDJQJNID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 386.48, ALogP 5.04, HBA 6, HBD 1, PSA 75.22, QED 0.43
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2n1
InChIKey: MTZDGHNXQDFUTD-PSMUNZOPSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 482.34, ALogP 3.52, HBA 7, HBD 2, PSA 85.73, QED 0.53
Compound (SMILES): CC(=O)Nc1nc(CN2CC(C(N)=O)Oc3ccccc32)cs1
InChIKey: NMRHSUDMRBBQLJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 332.39, ALogP 1.35, HBA 6, HBD 2, PSA 97.55, QED 0.88
Compound (SMILES): COc1ccc(-c2cccnc2)cc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: ZUWIDXQQAIMZRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 396.41, ALogP 3.11, HBA 6, HBD 2, PSA 104.11, QED 0.64
Compound (SMILES): O=C(N/C=C/C=C/c1ccc2c(c1)OCO2)Nc1cccc(C(=O)O)c1
InChIKey: VBFRPCZVSFPEEW-OGIGCNPZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki = 67200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 352.35, ALogP 3.46, HBA 4, HBD 3, PSA 96.89, QED 0.72
Compound (SMILES): Cc1cc(CO)nc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)c1
InChIKey: KEDSMDCNCYBPFD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in presence of [35S]GTPgammaS by Topcount reader
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 342.19, ALogP 2.73, HBA 5, HBD 4, PSA 99.17, QED 0.51
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCCCCOc3cccc2c3)cc1OC
InChIKey: AFNJECWRDDBTHD-KLBQNTFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 743.94, ALogP 8.62, HBA 9, HBD 0, PSA 101.99, QED 0.21
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1N[C@H]1CC[C@H](O)CC1
InChIKey: OGZCYMKYBPJTCU-SHTZXODSSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 391.4, ALogP 3.69, HBA 6, HBD 3, PSA 93.86, QED 0.72
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCCC3)s2)c1
InChIKey: VHVDCFXFNAMIPR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 526.68, ALogP 4.8, HBA 8, HBD 1, PSA 93.65, QED 0.45
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2cccc(F)c2[nH]1
InChIKey: RQGQKJDVKJFNBW-AWEZNQCLSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 468.22, ALogP 3.04, HBA 3, HBD 4, PSA 102.42, QED 0.43
Compound (SMILES): O=c1c2c(F)cccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CCC2)n1-c1ccccc1
InChIKey: BBQREODNXAHUCT-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full length His-tagged p110beta expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 441.47, ALogP 4.14, HBA 7, HBD 2, PSA 101.38, QED 0.43
Compound (SMILES): CNc1cc(Oc2cc(C)c(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2C)ncn1
InChIKey: UEOWFEBVIKGTDJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide substrate incubated for 90 mins by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.42, ALogP 5.59, HBA 5, HBD 3, PSA 88.17, QED 0.49
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3OC)C(=O)NC2=O)c(OC)c1
InChIKey: AVXJTJARHISNHM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 354.36, ALogP 2.19, HBA 6, HBD 2, PSA 85.89, QED 0.77
Compound (SMILES): C[C@H](C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)ccc3F)ccc2O1)C(=O)O
InChIKey: YZHKXNOTUMKJLP-KDOFPFPSSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR-gamma expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.49, ALogP 5.72, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(Oc3cc(NC)ncn3)cc2)c1
InChIKey: FJUSMFQKFHWCSX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide substrate incubated for 90 mins by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 363.42, ALogP 4.52, HBA 5, HBD 3, PSA 88.17, QED 0.6
Compound (SMILES): Nc1nc(Cl)c2c(n1)N(Cc1cc3c(cc1Br)OCO3)C(=O)C2
InChIKey: WPXZHBZPULXOAK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal HSP90alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1097 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.62, ALogP 2.29, HBA 6, HBD 1, PSA 90.57, QED 0.78
Compound (SMILES): Cc1[nH]nc(Nc2ncnc3cc(OCCCN4CCN(C(=O)c5cnc(N6CCN(C[C@H]7CN[C@H](C)CN7CC(=O)N7CC(C)(C)c8c7cc(Cc7ccc(F)cc7)c(=O)n8C)[C@H](C)C6)nc5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
InChIKey: UBVFSVDGHDABFK-KENLXIIISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human His-thr XIAP BIR3 (241 to 356) domain expressed in Escherichia coli measured after 105 mins in dark by time-resolved fluorescence laser-equipped multimode plate reader
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1144.44
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(C(C)C)c1
InChIKey: OUOLUJJUTKLZTN-GRSHGNNSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GAL4-DBD-fused PPARgamma ligand binding domain (unknown origin) expressed in HEK293T cells by spectra-fluorophotometry analysis
Measurement: Kd = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 336.41, ALogP 5.75, HBA 1, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2c1CC(C(F)(F)F)CC2
InChIKey: RBXFOVQKVXUOEG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 425.34, ALogP 5.19, HBA 3, HBD 2, PSA 70.25, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)OC(C)C)c1
InChIKey: YXMQYIZUPKQHRP-OAQYLSRUSA-N
Target: Eukaryotic translation initiation factor 2 subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05198
Assay: Inhibition of eIF2alpha (unknown origin) assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 455.46, ALogP 4.15, HBA 6, HBD 3, PSA 114.54, QED 0.48
Compound (SMILES): CC(=O)NCCC1CCc2ccc3nc(Cc4ccccc4)oc3c21
InChIKey: TZPKUNCVRHYVFS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 334.42, ALogP 3.97, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CC12CC3CC(C)(C1)CC(NS(=O)(=O)c1ccc(/C=C/C(=O)NO)cc1)(C3)C2
InChIKey: CQPIEFONMMNTCA-VMPITWQZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 404.53, ALogP 3.23, HBA 4, HBD 3, PSA 95.5, QED 0.4
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)N2CC[C@H](OC)C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: AWOSHOXWJZWZLO-KVUQKWMSSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20s proteasome beta 5c subunit using suc-WLA-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 606.4 nM (pChEMBL 6.21999979019165)
Descriptors: MW 580.68, ALogP 1.63, HBA 7, HBD 3, PSA 138.6, QED 0.31
Compound (SMILES): Cc1oc(/C=C/c2ccc(OCCCN3CCCC3)cc2)cc(=O)c1O
InChIKey: JLUPRGCLOPDKDV-JXMROGBWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation incubated for 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.43, ALogP 3.69, HBA 5, HBD 1, PSA 62.91, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)NCCN1CCN(CCCCC2CCN(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.O=C(O)C(F)(F)F
InChIKey: QTECJQOZTQHYKR-UBJXRDOQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.2291 nM (pChEMBL 9.640000343322754)
Descriptors: MW 674.89, ALogP 2.12, HBA 8, HBD 6, PSA 176.15, QED 0.09
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(-n5ccc6ncccc6c5=O)cc4)CC3)c2c1
InChIKey: QGUBOPJCHFVENQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Human 5-HT1A Receptor Binding Assay: Human HEK-293 cell homogenates (36 μg protein) were incubated at 22° C. for 60 minutes with 0.3 nM [3H]8-0H-DPAT (Perkin-Elmer) in the absence or presence of the test compound in a buffer solution containing 50 mM Tris-HCl (pH 7.4), 10 mM MgSO4, 0.5 mM EDTA and 2 μg/ml aprotinine.The non-specific binding value was determined by incubating the same mixture in the presence of 10 μM 8-OH-DPAT, which was used as the standard reference compound and tested in each experiment at several concentrations to obtain a competition curve.Following the incubation, the samples were filtered rapidly under vacuum through glass fiber filter (GF/B, Packard) presoaked with 0.3% PEI and rinsed several times with ice-cold 50 mM Tris-HCl using a 96-sample cell harvester (Unifilter, Packard). The filters were dried and the retained radioactivity was measured in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard). The experimental results were expressed as a percent inhibition of the control radioligand specific binding.Data AnalysisBinding assay of [3H] 8-OH-DPAT (0.3 nM) with 5-HT1A receptor in human HEK-293 cell was tested by scintillation proximity assay of membrane. The test compounds were required to be tested at least three times in the case of the concentration thereof being greater than 6 log, and the obtained data were subjected to a nonlinear regression analysis via a curve of Hill equation, to obtain IC50 value, and then calculated by ChengPrusoff equation to obtain Ki value, and Ki was the inhibition constant.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 488.6, ALogP 4.49, HBA 6, HBD 1, PSA 80.95, QED 0.38
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(Cc1ccccc1)C(=O)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: UXYKNAHMVVRQER-HTXWFFSLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in HEK293 cells assessed as inhibition of glucogon-induced cAMP production
Measurement: IC50 = 267.4 nM (pChEMBL 6.570000171661377)
Descriptors: MW 3014.33
Compound (SMILES): COC(=O)/C=C/C(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: PPARMNRYVUWAPD-CFGKVWFZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound KRAS G12C mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS-mediated nucleotide exchange pretreated with KRAS for 20 hrs followed by incubation with SOS (564 to 1049 residues) and GTP for 30 mins and later incubated with GST-tagged cRAF (1 to 149 residues) for 10 mins by AlphaLISA assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 619.1, ALogP 4.83, HBA 9, HBD 0, PSA 110.52, QED 0.22
Compound (SMILES): CN(CCC=C1c2ccccc2-c2ccccc21)C(CCO)C(=O)NCc1ccc(F)cc1
InChIKey: KWEXLOGIZOTABQ-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 444.55, ALogP 4.63, HBA 3, HBD 2, PSA 52.57, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(NCC(=O)N/N=C2\C(=O)N(C(=O)c3ccccc3)c3ccccc32)cc1
InChIKey: YUAVPJJQZISOOM-MEFGMAGPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 477.5, ALogP 1.45, HBA 7, HBD 3, PSA 151.03, QED 0.36
Compound (SMILES): CN(CCCCOc1ccc2c(c1)NC(=O)CC2)CC1CC1c1cccc(Cl)c1Cl
InChIKey: LXDJWOAQVNGSEK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 447.41, ALogP 5.77, HBA 3, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Cl)n3)n2)C[C@@H]1O
InChIKey: RZAVZYBRGRFZIG-MRRJBJDNSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 507.96, ALogP 0.77, HBA 11, HBD 3, PSA 175.21, QED 0.28
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: VVQFSZLHAOOPPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) by cell free assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 548.55, ALogP 3.68, HBA 9, HBD 1, PSA 111.35, QED 0.39
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C(C)(F)F)n1)CN(C)CC2
InChIKey: QVBLNESWDRSUKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 catalytic domain (1 to 346 residues) using His-tagged SLP76 as substrate assessed as reduction in substrate phosphorylation preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 468.51, ALogP 4.17, HBA 7, HBD 3, PSA 105.4, QED 0.48
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)sc2c1
InChIKey: AWMVITFYNBJOTG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at His-tagged human FXR LBD assessed as induction of coactivator SRC-1 peptide recruitment measured after 30 mins by plate reader analysis
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 571.46, ALogP 7.44, HBA 7, HBD 1, PSA 92.35, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(CNCCOc2cccc3c2CC(=O)N3Cc2ccccc2)C1
InChIKey: NKZAARTZOVUBBE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 479.62, ALogP 4.39, HBA 5, HBD 1, PSA 71.11, QED 0.57
Compound (SMILES): Cn1cc(-c2c(-c3ccccc3)nc(N)n3nc(Cc4ncccc4F)nc23)ccc1=O
InChIKey: ZSELLWZFERGIPM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2bR expressed in CHO-K1 cells assessed as inhibition of cAMP accumulation preincubated for 30 mins followed by adenosine addition and measured for 30 mins by HTRF assay
Measurement: IC50 = 6.97 nM (pChEMBL 8.15999984741211)
Descriptors: MW 427.44, ALogP 2.86, HBA 8, HBD 1, PSA 103.99, QED 0.47
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(C(=O)NO)ccc1Cl
InChIKey: IBKKTRVUMQNSHW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 376.8, ALogP 3.31, HBA 5, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YIFYGPPLHVPKOD-SKGSPYGFSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in HEK293T cells co-expressing CRE-controlled gene reporter firefly luciferase assessed as relative luminescence measured after 15 mins
Measurement: EC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1162.37
Compound (SMILES): O=C(CCCc1cc2ccccc2[nH]1)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: WUZKCOPCMADHEJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 386.45, ALogP 3.79, HBA 4, HBD 2, PSA 79.78, QED 0.55
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1F
InChIKey: LHWABYLWRJNIIY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 374.35, ALogP 3.43, HBA 4, HBD 1, PSA 70.69, QED 0.76
Compound (SMILES): CCOCn1cnc2c(-c3nc4c(Cl)cc(OC)cc4s3)cc(C)cc2c1=O
InChIKey: JMGLHIPTUWXXQE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 106.7 nM (pChEMBL 6.96999979019165)
Descriptors: MW 415.9, ALogP 4.64, HBA 7, HBD 0, PSA 66.24, QED 0.47
Compound (SMILES): CC(=O)N1CCCN(c2cccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)c2)CC1
InChIKey: JISLYHZGPUPOHU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 427.51, ALogP 3.82, HBA 6, HBD 2, PSA 90.04, QED 0.51
Compound (SMILES): CN(C)C(=O)[C@H]1CC[C@@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC1
InChIKey: DKDRWYCDBWRACT-KDYLLFBJSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 446.48, ALogP 4.04, HBA 6, HBD 2, PSA 93.94, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2ccc(Br)cc2)cc1
InChIKey: RBXABKBBGBVXSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 398.28, ALogP 1.82, HBA 4, HBD 3, PSA 101.29, QED 0.69
Compound (SMILES): COc1ccc(-c2c3oc(=O)c(C(=O)O)cc3cc3cc(C(=O)O)c(=O)oc23)cc1
InChIKey: PXEIGYMKOKMIOT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.32, ALogP 2.97, HBA 7, HBD 2, PSA 144.25, QED 0.38
Compound (SMILES): COc1cccc(CNc2cc3c(=O)n4c(nc3cc2C)CCC4)c1O
InChIKey: YWVUFDZNTCBLDO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 16180 nM (pChEMBL 4.789999961853027)
Descriptors: MW 351.41, ALogP 2.98, HBA 6, HBD 2, PSA 76.38, QED 0.76
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(C)c(=O)n([C@H]3CC[C@@H](NC(=O)C4CCCC4)CC3)c2n1
InChIKey: KKNIZILPMRKBCZ-PLQXJYEYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of recombinant full-length human TTK using MBP as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay relative to control
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 573.74, ALogP 4.39, HBA 9, HBD 2, PSA 104.62, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)C1(N2CCCC2=O)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: BZTIQVPFGTXSNZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate by Cornish-Bowden plot analysis
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 391.47, ALogP 3.1, HBA 3, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): CCN(CC)Cc1ccc2cc(COC(=O)Nc3c(F)cc(C(=O)NO)cc3F)ccc2c1
InChIKey: DMVJLNPNMRXUCQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase substrate by fluorescent microplate reader assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.48, ALogP 4.83, HBA 5, HBD 3, PSA 90.9, QED 0.33
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]nc(Cl)c3c2c2c1CCCCC2
InChIKey: FMVRUFVKKNNMQL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 405.81, ALogP 5.44, HBA 3, HBD 2, PSA 70.25, QED 0.41
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccccc4)cc(C(=O)NCC#N)cc3s2)c(Cl)c1Cl
InChIKey: KTDQGQFRRTZMBJ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 514.39, ALogP 5.32, HBA 6, HBD 3, PSA 119.9, QED 0.29
Compound (SMILES): O=C(O)c1cc2cc3cc(C(=O)O)c(=O)oc3c(O)c2oc1=O
InChIKey: ZZIRZFOBUDJXAR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 318.19, ALogP 1, HBA 7, HBD 3, PSA 155.25, QED 0.46
Compound (SMILES): C[C@H](Cc1ccccc1)Oc1ccc(-c2nnn(C[C@@H](N)CC(=O)O)n2)cc1
InChIKey: KXEKRRRRNMXMJG-PBHICJAKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 15 mins followed by ionophore stimulation and measured after 15 hrs by EIA assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 381.44, ALogP 2.15, HBA 7, HBD 2, PSA 116.15, QED 0.58
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCC(C(=O)NO)CC3)cc2)ncc1Cl
InChIKey: CNAYNQWGHVWOQT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 1.095 nM (pChEMBL 8.960000038146973)
Descriptors: MW 510, ALogP 3.69, HBA 8, HBD 5, PSA 131.51, QED 0.23
Compound (SMILES): COc1ccc(C(=O)Nc2cccc([C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)cc1
InChIKey: ABNVITYPBOODBU-ZGELKJLSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat delta opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 5715 nM (pChEMBL 5.239999771118164)
Descriptors: MW 606.76, ALogP 6.35, HBA 6, HBD 1, PSA 69.26, QED 0.32
Compound (SMILES): O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)c1cncc(NC(=O)c2ccnc3[nH]ccc23)c1
InChIKey: RXSPMQWZEIHVDM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 503.01, ALogP 4.51, HBA 5, HBD 3, PSA 103.01, QED 0.34
Compound (SMILES): Cc1ccc(CN2CCN([C@H]3CCCC[C@@H]3NS(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: YLZOEYZPTAYOIS-ZEQRLZLVSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Activation of human TRPML2-YFP expressed in HEK293 cells incubated for 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 427.61, ALogP 3.4, HBA 4, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C4CCN(CC(=O)O)CC4)CC3)cc12
InChIKey: IPEXWMRLQXTKEW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LANCE ULight TR-FRET kinase assay reagents (PerkinElmer, Waltham, Mass.). Compounds were directly added in 100% DMSO to white low volume assay plates (Perkin Elmer Proxiplate 6008289) using a Labcyte Echo acoustic dispenser. Assay reagents in serine/threonine kinase assay buffer containing 20 mM HEPES, 10 mM MgCl2, 100 mM Na3VO4, and 0.0075% Triton X-100. were added for final reaction mixture concentrations of 1000 μM ATP, 100 nM U-light MBP peptide (Perkin Elmer TRF0109M) and reaction initiated with 4 nM CDK9/Cyclin T1 (Carna Biosciences 04-110). The kinase reaction was carried out for 30 minutes before addition of stopping buffer to a final of 20 mM EDTA and 0.5 nM of LANCE Ultra Europium anti-phospho-MBP antibody (PerkinElmer TRF0201M) in LANCE detection buffer (PerkinElmer CR97-100). The reaction was equilibrated for 1 hour and the signal read in the Perkin Elmer Envision in TR-FRET mode (excitation at 320 nm and emission at 615/665 nm).
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 464.54, ALogP 4.02, HBA 5, HBD 2, PSA 81.69, QED 0.57
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NCCc2nnn[nH]2)nn1C1CCCC1
InChIKey: JVVFYCVTLHIGJD-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human AGTRL1 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 7301 nM (pChEMBL 5.139999866485596)
Descriptors: MW 593.73, ALogP 2.92, HBA 10, HBD 3, PSA 152.18, QED 0.26
Compound (SMILES): O=C(Nc1ccccc1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: ZBIGPENTNOAEDO-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 404.4, ALogP 3.06, HBA 7, HBD 2, PSA 93.44, QED 0.53
Compound (SMILES): CCN(c1ccccc1Cl)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: JDMIBYKRXNXICV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 2833.33 nM (pChEMBL 5.550000190734863)
Descriptors: MW 653.2, ALogP 6.72, HBA 6, HBD 3, PSA 133.24, QED 0.16
Compound (SMILES): O=C(O)CCNC(=S)NCC/C=C/c1cc(NCCc2ccccc2)ccc1[N+](=O)[O-]
InChIKey: WSBLLVZVPZIPSH-XBXARRHUSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 28773.98 nM (pChEMBL 4.539999961853027)
Descriptors: MW 442.54, ALogP 3.59, HBA 5, HBD 4, PSA 116.53, QED 0.17
Compound (SMILES): COc1cc2nc(NC3CC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC.O=C(O)C(F)(F)F
InChIKey: NDSGSTXTTGUGQD-UHFFFAOYSA-N
Target: Inactive serine/threonine-protein kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: P49842
Assay: Inhibition of recombinant human STK19 assessed as NRAS phosphorylation in presence of 10 uM ATP
Measurement: IC50 = 35.46 nM (pChEMBL 7.449999809265137)
Descriptors: MW 385.51, ALogP 3.51, HBA 7, HBD 2, PSA 71.54, QED 0.76
Compound (SMILES): COc1cc(CN2CCCCC2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XJPIMYAKYUJUQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin)
Measurement: Ki = 67.7 nM (pChEMBL 7.170000076293945)
Descriptors: MW 481.61, ALogP 5.61, HBA 6, HBD 0, PSA 50.97, QED 0.37
Compound (SMILES): COc1ccc(C(C)=O)cc1NC(=O)c1cc(C(=O)NO)ccc1OC
InChIKey: OVBVBEVZAIJAKB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using ZMAL as substrate incubated for 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 358.35, ALogP 2.28, HBA 6, HBD 3, PSA 113.96, QED 0.41
Compound (SMILES): NC[C@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1)c1nccs1
InChIKey: DICWHYNSYYFXSE-AWEZNQCLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase by colorimetric assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 346.84, ALogP 3.22, HBA 4, HBD 3, PSA 83.8, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)c1cnc2cc(O)c(O)cc2c1
InChIKey: KKDBOZHHWYKASH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 280.28, ALogP 2.9, HBA 4, HBD 3, PSA 82.45, QED 0.63
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ccnc3ccc-2cc13
InChIKey: DYGXXDWUBBWKAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured by LanthaScreen assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 526.58, ALogP 3.71, HBA 8, HBD 2, PSA 128.1, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CN(C(=O)CO)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: MQGIYQGDYVKOSI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 540.44, ALogP 2.42, HBA 6, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): Cn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4C4CC4)c3c2)c2cc[nH]c2c1=O
InChIKey: OGEUONPNSKKQER-RUZDIDTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of binding of N-terminal His-tagged human full length recombinant BRD4 (2 to 1362 residues) expressed in baculovirus-infected Sf9 cells with acetylated histone H4 peptide (1 to 21) preincubated for 30 mins followed by H4 ligand addition and measured after 30 mins AlphaScreen assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 539.64, ALogP 3.73, HBA 9, HBD 2, PSA 114.09, QED 0.34
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)NS(=O)(=O)c1cccc(C#N)c1
InChIKey: RZKUTDYTXUUDOU-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 682.87, ALogP 6.36, HBA 8, HBD 1, PSA 119.81, QED 0.2
Compound (SMILES): CNC(=O)CCCCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: ZLJFPDJEZABMJB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as a substrate pretreated for 15 mins followed by substrate addition
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 422.49, ALogP 2.89, HBA 9, HBD 3, PSA 150.77, QED 0.35