lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(C)C)C(C)C)C(N)=O
InChIKey: MFGQTRHCVKIVNV-MKZAOQATSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2069.47
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3cccc(F)c3)c(=O)c3ccccc32)cc1
InChIKey: YPSQQRVXHGHJKA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 13170 nM (pChEMBL 4.880000114440918)
Descriptors: MW 433.44, ALogP 2.71, HBA 6, HBD 2, PSA 93.33, QED 0.36
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3cc(C=O)n(C)n3)c3c(N)ncnc32)C1
InChIKey: RWXMDUDUQFCLOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62689
Assay: Inhibition of JAK2 in Lewis rat T cells assessed as reduction in ConA/CD3/CD28-induced cell proliferation measured after 72 hrs by alamar blue staining based fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 380.41, ALogP 0.97, HBA 9, HBD 1, PSA 124.82, QED 0.53
Compound (SMILES): CC1=NC(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(C)cc23)CN1
InChIKey: FVOJXOIBWGXZFD-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 (E23 to H252 residues) using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 371.44, ALogP 3.39, HBA 5, HBD 1, PSA 63.46, QED 0.77
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCc1ccc(Cl)cc1Cl
InChIKey: RVVNSERURHURPE-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 451.74, ALogP 5.63, HBA 3, HBD 2, PSA 71.19, QED 0.38
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: PABBZSXQTRHQCR-UVNKIDNGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2648.05
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIKey: GVOISEJVFFIGQE-YCZSINBZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC measured after 30 mins
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 506.57, ALogP 3.43, HBA 6, HBD 2, PSA 90.46, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2ccnc3cc(S(C)(=O)=O)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: ZBFAFNVXJWKOSP-ZBFHGGJFSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 522.55, ALogP 2.75, HBA 8, HBD 0, PSA 101.29, QED 0.52
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CC=C[C@@H]3CCC[C@H]32)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: FPBOQZJWZBGQBT-VUXCNYFZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of human full length N-terminal His-tagged/C-terminal FLAG tagged FKBP51 expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by competitive fluorescence polarization assay
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 605.73, ALogP 5.76, HBA 7, HBD 1, PSA 111.6, QED 0.24
Compound (SMILES): NS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2cc[nH]c2c1
InChIKey: WWTZCUBJPLJNNS-CQSZACIVSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 389.41, ALogP 2, HBA 4, HBD 2, PSA 105.49, QED 0.71
Compound (SMILES): Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CNS(=O)(=O)CCc1ccccc1
InChIKey: QKSJVTLSJOQVME-PMACEKPBSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells assessed as reduction in LPA-induced calcium influx incubated for 20 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 499.59, ALogP 3.73, HBA 7, HBD 2, PSA 131.62, QED 0.43
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIKey: PIQJYPZOKVMGBL-CUPIEXAXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 753.91, ALogP 6.36, HBA 8, HBD 5, PSA 186.67, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: KMOWQMPTNJYRHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 648.68, ALogP 6.01, HBA 8, HBD 1, PSA 93.23, QED 0.16
Compound (SMILES): CN(C)CCSc1nc2c(sc3ccccc32)c(=O)[nH]1
InChIKey: NCTIVNWXNLVFJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5HT7 receptor expressed in CHO-K1 cells incubated for 40 mins in presence of serotonin by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.43, ALogP 2.79, HBA 5, HBD 1, PSA 48.99, QED 0.59
Compound (SMILES): COc1ccc(N2CN=c3s/c(=C/c4ccccc4Cl)c(=O)n3C2)cc1
InChIKey: NDETYSMVHRUDDM-LICLKQGHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 385.88, ALogP 2.46, HBA 6, HBD 0, PSA 46.83, QED 0.7
Compound (SMILES): Clc1ccc(Cn2c(CCc3c[nH]cn3)nnc2Cc2c[nH]c3ccccc23)cc1Cl
InChIKey: CRCUUEFBOHENTJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF from recombinant human SST2A receptor expressed in CHOK1 cell membranes after 90 mins by gamma counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.36, ALogP 5.21, HBA 4, HBD 2, PSA 75.18, QED 0.36
Compound (SMILES): C[C@@H](C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)CCC(=O)O)C(=O)O
InChIKey: OFCQCSHBABYJSE-LIRRHRJNSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 417.89, ALogP 4.01, HBA 3, HBD 3, PSA 103.7, QED 0.54
Compound (SMILES): N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1ccc(Cl)c(F)c1
InChIKey: DTMOVDKRYMJNHN-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 350.78, ALogP 4.85, HBA 3, HBD 1, PSA 59.04, QED 0.68
Compound (SMILES): O=C1N/C(=N/c2cccc(Cl)c2)S/C1=C1\C(=O)Nc2ccc(I)cc21
InChIKey: IPGMJSWQKCJPGC-YPKPFQOOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant human full-length JNK3 using ATF2 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 481.7, ALogP 4.16, HBA 4, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)N2CCNCC2)c1-c1ccccn1
InChIKey: BUFXCNVHSXFTPL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of polyHis tagged full length recombinant PI3Kalpha (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 497.54, ALogP 2.9, HBA 9, HBD 3, PSA 145.74, QED 0.38
Compound (SMILES): Cc1cccc([C@@H](C)Nc2nc(C)nc3ccc(-c4ccn(CC(=O)N(C)C)c(=O)c4)cc23)c1
InChIKey: HLBWSONSKXIOKT-GOSISDBHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 455.56, ALogP 4.34, HBA 6, HBD 1, PSA 80.12, QED 0.47
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN(Cc5cn(CCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(C(=O)OC)c7)cc6)nn5)c5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: RVPVENSJPFLUOP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1200.27
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2ncc3c(Nc4cnn(C)c4)ncnc32)c1
InChIKey: BXALORHPMUZMFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 870.4 nM (pChEMBL 6.059999942779541)
Descriptors: MW 374.41, ALogP 2.48, HBA 8, HBD 2, PSA 102.55, QED 0.5
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(C#Cc4cccnc4)c3n2)cc1OC
InChIKey: RPJDELGPVRIORQ-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of tracer 222 from GST-tagged recombinant human AAK1 catalytic domain (1 to 510 amino acids) expressed in insect cells shaken for 30 secs and incubated for 1 hr by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 9.27 nM (pChEMBL 8.029999732971191)
Descriptors: MW 356.39, ALogP 3.44, HBA 5, HBD 1, PSA 72.92, QED 0.57
Compound (SMILES): Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CNC(=O)OCc1ccc(F)cc1
InChIKey: UUMHJPCDTVHVQC-HKUYNNGSSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells assessed as reduction in LPA-induced calcium influx incubated for 20 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 483.5, ALogP 4.63, HBA 7, HBD 2, PSA 123.78, QED 0.48
Compound (SMILES): CN1CC(n2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)C1
InChIKey: OPAGJVUYAVISMN-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 372.82, ALogP 2.51, HBA 7, HBD 2, PSA 102.21, QED 0.73
Compound (SMILES): Cc1nc(N2CCN3CCOC[C@@H]3C2)cc(-n2ncc3cnc(C4(C#N)CC5(CC5)C4)cc32)n1
InChIKey: ZWEPCKBSNPYEGB-IBGZPJMESA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human LRRK2 G2019S mutant pre-incubated for 15 mins before fluorescein-labeled peptide substrate LRRKtide addition and measured after 90 mins by LRRK2 Km ATP LanthaScreen assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.55, ALogP 2.38, HBA 9, HBD 0, PSA 95.99, QED 0.59
Compound (SMILES): C[C@@H]1O[C@H](CNS(=O)(=O)c2ccco2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: OORUBZVVNQNRQA-CNYIRLTGSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 307.32, ALogP -1.57, HBA 7, HBD 4, PSA 129.23, QED 0.53
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccc(C)nn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
InChIKey: ZVDNCAHJFCPNCN-GXTWGEPZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 449.45, ALogP 1.6, HBA 10, HBD 3, PSA 131.13, QED 0.4
Compound (SMILES): Cn1c(C(=O)NC2(c3ccc(CO)cc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIKey: SOTJPDGLCOSZOR-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) using 140 nM of PHGDH and 3-PG as substrate incubated for 20 mins in presence of NAD+, PSAT1, PSPH by diaphorase and resazurin dye based fluorescence assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.28, ALogP 3.63, HBA 4, HBD 2, PSA 63.49, QED 0.7
Compound (SMILES): C[C@H](C[C@H](O)C(=O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@]3(C)[C@@]2(C)CC1
InChIKey: ROFMZFXCOWGIJS-UGCLRKKVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 504.71, ALogP 3.97, HBA 6, HBD 4, PSA 115.06, QED 0.42
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CC1CCC(F)(F)CC1
InChIKey: LLRHTANZFASYNZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human RORgammat LBD expressed in pGL4.31 transfected HEK293T cells assessed as inhibition of RORGgammat driven transcriptional activity after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 542.03, ALogP 5.69, HBA 7, HBD 1, PSA 85.95, QED 0.34
Compound (SMILES): Nc1ncccc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: HKGOEGXWFVXTFB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by caliper assay
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 297.32, ALogP 1.66, HBA 5, HBD 3, PSA 110, QED 0.79
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JWCMNXVFQPHTFP-IAVTWPGASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2874.47
Compound (SMILES): COc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc(-c3cncs3)cc2)C2CCC2)c(Cl)c1
InChIKey: APRCULKIVDYADT-SUHJSEOXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 528.07, ALogP 8.33, HBA 4, HBD 1, PSA 59.42, QED 0.18
Compound (SMILES): COc1ccc(C[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccccc2)cc1
InChIKey: FLILQIHLGUFGSZ-NSVAZKTRSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 692.13, ALogP 3.12, HBA 7, HBD 7, PSA 216.02, QED 0.09
Compound (SMILES): CN(C)c1cc(F)c2c(c1)N(C)C(=O)C21CCN(c2nc3c(c(=O)[nH]2)CCCN3C)CC1
InChIKey: ACORHZMZJPXEAA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 440.52, ALogP 1.87, HBA 6, HBD 1, PSA 75.78, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](/C=C(\F)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)Cc1ccccc1)C(=O)O
InChIKey: PIWHQGKTKYHXSW-KOGWVKCLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor (unknown origin)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 556.64, ALogP 1.82, HBA 6, HBD 6, PSA 170.85, QED 0.19
Compound (SMILES): COCc1nnc(N2C3CCC2CC(Oc2ccc(F)cc2Cl)C3)n1-c1ccc(OC)nc1
InChIKey: OEBYNIJDIHVLDB-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cells assessed as decrease in calcium flux measured after 10 mins in presence of vasopressin by Fluo-4 dye based microplate reader based assay
Measurement: IC50 = 1227 nM (pChEMBL 5.909999847412109)
Descriptors: MW 473.94, ALogP 4.19, HBA 8, HBD 0, PSA 74.53, QED 0.51
Compound (SMILES): C[C@H]1COCCN1c1ccnc(-c2cccc(O)c2)n1
InChIKey: YZDUIDVVJAJJQQ-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 271.32, ALogP 2.07, HBA 5, HBD 1, PSA 58.48, QED 0.91
Compound (SMILES): COc1ccc2c(c1)/C(=C/C(=O)O)C(=O)N2
InChIKey: CYYUUCFZMXQHBV-YVMONPNESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 219.2, ALogP 1.12, HBA 3, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ncc(-c3ccc(F)cc3)cc2Cl)C1
InChIKey: YDZRHEBFSNARLZ-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 344.78, ALogP 2.83, HBA 4, HBD 1, PSA 69.02, QED 0.87
Compound (SMILES): CCC(=O)N1CC[C@H](Oc2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2C)C1
InChIKey: FNVWNEUAJWLQEM-QRWLVFNGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 501.55, ALogP 5.41, HBA 6, HBD 2, PSA 93.37, QED 0.44
Compound (SMILES): Cc1c(NC(=O)c2cc(CN(C)CC(O)CO)cn3cnnc23)cccc1-c1ccccc1
InChIKey: SSWKJNCEBUNBPU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 = 374.6 nM (pChEMBL 6.429999828338623)
Descriptors: MW 445.52, ALogP 2.74, HBA 7, HBD 3, PSA 102.99, QED 0.39
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: FJXMWWNWPHZPCH-ZGBXWYHFSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum N-terminal His-tagged falcipain-3 (33 residues) expressed in Escherichia coli M15 pREP4 using Z-Leu-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 740.95, ALogP 4.27, HBA 7, HBD 4, PSA 152.94, QED 0.14
Compound (SMILES): Oc1ccc(-c2ccc(CNCCc3c[nH]c4ncc(F)cc34)o2)cc1
InChIKey: VTRMFVAGEAFJTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 351.38, ALogP 4, HBA 4, HBD 3, PSA 74.08, QED 0.46
Compound (SMILES): Cc1cn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c2ccc(F)cc12
InChIKey: DAXZYVGQYZDTFR-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 419.38, ALogP 4.37, HBA 4, HBD 2, PSA 78.05, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(CNS(=O)(=O)c3cc4ccccc4[nH]3)cc2)cc1
InChIKey: FYXKMGKZCSZGMU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 440.55, ALogP 3.72, HBA 4, HBD 2, PSA 96.1, QED 0.48
Compound (SMILES): CCCC(=O)c1c(O)c(C=O)c(O)c(Cc2c(O)c(C=O)c(O)c(C(=O)CCC)c2O)c1O
InChIKey: PTWHATXGAQINJZ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/California/04/2009 (H1N1) neuraminidase expressed by HEK293 cells incubated for 1 hr using 4-MU-NANA substrate by spectrofluorometric assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 460.44, ALogP 3.1, HBA 10, HBD 6, PSA 189.66, QED 0.23
Compound (SMILES): COc1cccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2C#N)c1OCC(=O)O
InChIKey: QLBLOBVMDOZLSJ-AATRIKPKSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 343.3, ALogP 0.58, HBA 6, HBD 3, PSA 145.27, QED 0.7
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2S(=O)(=O)N1
InChIKey: IUFVBLNYWMTPOB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 242.21, ALogP 0.21, HBA 4, HBD 3, PSA 112.57, QED 0.65
Compound (SMILES): CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)C(C2CC2)C2=C(CCCC2=O)N1
InChIKey: RCGRAAAGKIIADZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 391.3, ALogP 4.84, HBA 3, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): Cc1cc(OC2CCCOC2)cc(C(=O)Nc2ccccn2)n1
InChIKey: PLBWBQFOCOXEBG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 313.36, ALogP 2.6, HBA 5, HBD 1, PSA 73.34, QED 0.94
Compound (SMILES): COc1ccc(-c2cnc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)o2)cc1OC
InChIKey: VQELGAQACFTWGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 432.36, ALogP 4.51, HBA 8, HBD 0, PSA 84.43, QED 0.44
Compound (SMILES): Cc1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@@H]2c1ccccc1
InChIKey: DIKZWBAANZCKMW-QGZVFWFLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization incubated for 30 mins measured after 180 seconds by calcium-4 dye based FLIPR assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 420.82, ALogP 4.5, HBA 4, HBD 0, PSA 51.02, QED 0.61
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccccc1-c1nnc(SCc2ccccc2)o1
InChIKey: URELNCVQYCCURB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in oxidized TMPD using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 437.55, ALogP 4.51, HBA 6, HBD 1, PSA 85.09, QED 0.41
Compound (SMILES): O=C(COc1ccccc1C(F)(F)F)Nc1cccnc1
InChIKey: XOAYCQHFRKXHAG-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 296.25, ALogP 3.12, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): C[C@H](NC(=O)c1c(-c2ccccc2)nnn1Cc1ccccc1)c1ccc(C(=O)O)cc1
InChIKey: ANEVKALVINGSCS-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 646.6 nM (pChEMBL 6.190000057220459)
Descriptors: MW 426.48, ALogP 4.18, HBA 5, HBD 2, PSA 97.11, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1ccc(Oc2ccccc2)cc1
InChIKey: DRVQAPPKJMZKCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of tracer 222 binding to recombinant human His-tagged TAK1 (437 to 504 residues) expressed in baculovirus expression system using tyrosine-4 peptide as substrate incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 597.72, ALogP 7.3, HBA 8, HBD 3, PSA 94.65, QED 0.14
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: BKUQTGVUEXYHNZ-URDULTFTSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 2430.82
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(c2cccc(Cl)c2)C3)n(C)c1=O
InChIKey: HJXMNEXKEFWFHF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of recombinant rat MAO-B preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 345.79, ALogP 1.11, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(CN2CCOCC2)cc1C.O=C(O)C(F)(F)F
InChIKey: XXTBEWKQJIVIDC-NJWRWCCFSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 827.87, ALogP 4.36, HBA 11, HBD 5, PSA 226.28, QED 0.03
Compound (SMILES): Cl.NCCOCCOCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChIKey: PXZONYKKMPYQJQ-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells assessed as reduction in S-adenosyl-L-homocysteine production preincubated for 15 mins followed by 1.5 uM of tRNALeu(CAG) substrate and SAM addition and measured after 45 mins by MTase-Glo assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 445.55, ALogP 1, HBA 8, HBD 4, PSA 131.36, QED 0.29
Compound (SMILES): O=C1NC(=O)/C(=C/c2cncnc2)S1
InChIKey: VMFIXAMUQTYOKA-BHQIHCQQSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 207.21, ALogP 0.8, HBA 5, HBD 1, PSA 71.95, QED 0.69
Compound (SMILES): O=C(C/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12
InChIKey: XNUUWFFIBCAUMR-VOTSOKGWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of His-tagged full length human recombinant GSK3beta using [YRRAAVPPSPSLSRHSSPHQ-(pS)EDEEE] substrate and pre-incubarted for 20 mins before [gamma-33P]ATP addition and measured after 2 hrs by radiometric kinase assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 420.52, ALogP 5.47, HBA 2, HBD 3, PSA 73.57, QED 0.33
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C(N)=O)c(F)c2)[nH]n1
InChIKey: MGNZSIKQOCJNLD-HUUCEWRRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in Escherichia coli assessed as maximum reduction in metabolite formation using coumarin based substrate by fluorescence assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 452.49, ALogP 2.98, HBA 6, HBD 3, PSA 135.76, QED 0.49
Compound (SMILES): CC1=NN(c2cc(F)c(O)c(F)c2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2C(F)(F)F)o1
InChIKey: OOLPYEGJCIWPCF-YBEGLDIGSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using biotinylated histone H3 (1 to 21 residues) as substrate measured after 90 mins in presence of Acetyl CoA by AlphaLISA assay
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 476.4, ALogP 6.37, HBA 4, HBD 1, PSA 66.04, QED 0.35
Compound (SMILES): CCCCCCSc1nc(C)cc(O)n1
InChIKey: BVHSWWDTJRBRKS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 226.34, ALogP 3.16, HBA 4, HBD 1, PSA 46.01, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)n1c2c(c3ccccc31)C[C@H]1C(=O)NC[C@@H]2N1C(=O)CC1CCC(F)(F)CC1
InChIKey: OQRHZPSWCKDTME-PMACEKPBSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulator activity at human GLP-1R expressed in PSC-HEK293 cells in presence of EC20 level of GLP1(9-36)NH2 incubated for 30 mins by HTRF cAMP assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.55, ALogP 4.56, HBA 5, HBD 1, PSA 80.64, QED 0.67
Compound (SMILES): NCCC(=O)Nc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: DAPDVSFUCKLAKR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 389.42, ALogP 1.42, HBA 8, HBD 3, PSA 133.33, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIKey: XFFVMBYEMXWPBG-UHFFFAOYSA-N
Target: Putative nitroreductase (SINGLE PROTEIN), Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)
UniProt: Q4A0P1
Assay: Binding affinity to Staphylococcus saprophyticus nitroreductase NtrB
Measurement: Ki = 895.67 nM (pChEMBL 6.050000190734863)
Descriptors: MW 485.33, ALogP 4.71, HBA 12, HBD 2, PSA 239.76, QED 0.31
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(Cc2ccc([N+](=O)[O-])cc2)s1)c1ccc(O)c(O)c1
InChIKey: IBFSEYHSISBJMX-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP in plasma (unknown origin) assessed as reduction in phospholipid transfer from phospholipid liposome to HDL measured after 1 hr
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 447.47, ALogP 4.97, HBA 7, HBD 3, PSA 125.59, QED 0.22
Compound (SMILES): C#CCSc1nc(Sc2nnnn2CCN(C)C)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIKey: WSVQEZQRWDGIQG-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 63.51 nM (pChEMBL 7.199999809265137)
Descriptors: MW 456.99, ALogP 3.09, HBA 10, HBD 0, PSA 96.41, QED 0.22
Compound (SMILES): C[C@@H](NC(=O)c1ccc(CC2CCN(Cc3cccc4c3OCO4)CC2)cc1)c1ccc(Br)cc1
InChIKey: MDYGGCZTDLXSKV-HXUWFJFHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 17380 nM (pChEMBL 4.760000228881836)
Descriptors: MW 535.48, ALogP 6.12, HBA 4, HBD 1, PSA 50.8, QED 0.4
Compound (SMILES): C#CCN(C)Cc1ccc(Br)cc1
InChIKey: CZHICGIAKKAMAP-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 238.13, ALogP 2.51, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): NC(=O)C1CCC(c2nc(-c3ccccn3)nc3c2CN(Cc2ccccc2)CC3)CC1
InChIKey: SQAVFBMALIMUKC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin)
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 427.55, ALogP 3.86, HBA 5, HBD 1, PSA 85, QED 0.67
Compound (SMILES): CC1=C(C(=O)OCC(F)(F)F)C(c2ccco2)NC(=O)N1
InChIKey: BDMVUGLUNORBMC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant A2B receptor expressed in human HEK293 cell membranes incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 304.22, ALogP 2.01, HBA 4, HBD 2, PSA 80.57, QED 0.84
Compound (SMILES): Fc1cccc(-n2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)c1
InChIKey: AVUPAIPHIXRHMN-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 395.4, ALogP 4.29, HBA 6, HBD 1, PSA 77.21, QED 0.48
Compound (SMILES): N#CN1CCOC(C(=O)Nc2cc(-c3ccccc3)on2)C1
InChIKey: QOIBOYWEMWVPJI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 298.3, ALogP 1.46, HBA 6, HBD 1, PSA 91.39, QED 0.86
Compound (SMILES): COC1CCC(C[C@H](NC(=O)c2cnc(C)s2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)CC1
InChIKey: OUKLKIJRUHICGG-VKBNMSTMSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 675.92, ALogP 3.42, HBA 9, HBD 4, PSA 169.58, QED 0.21
Compound (SMILES): COc1cccc(-n2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)cn2)c1
InChIKey: HVUGMMMJQLBHLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 24130 nM (pChEMBL 4.619999885559082)
Descriptors: MW 448.5, ALogP 3.93, HBA 6, HBD 2, PSA 102.32, QED 0.45
Compound (SMILES): CCCN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: AFOBSLRUWBFFIX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1161.4 nM (pChEMBL 5.929999828338623)
Descriptors: MW 468.64, ALogP 5.63, HBA 6, HBD 0, PSA 43.18, QED 0.25
Compound (SMILES): N#CN1CCC(NC(=O)Nc2cccc(Cc3ccccc3)c2)C1
InChIKey: ZLVROHQQCMMBIY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 320.4, ALogP 2.95, HBA 3, HBD 2, PSA 68.16, QED 0.85
Compound (SMILES): N#Cc1ccc2cnc(NC(=O)[C@H]3CN(C#N)CCO3)cc2c1
InChIKey: WNLVUPQQPFQTOE-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 307.31, ALogP 1.23, HBA 6, HBD 1, PSA 102.04, QED 0.84
Compound (SMILES): CCOc1c(Cl)cc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1Cl
InChIKey: CSCGMTDVIBYMPG-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.2, ALogP 4.81, HBA 5, HBD 1, PSA 85.45, QED 0.69
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(-c3ccc4c(c3)[C@@H](O)[C@H](O)C=C4)nc2c1
InChIKey: HKZZBEHFBMIUKL-SJLPKXTDSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Activation of human utrophin-1 in mouse mdx myoblasts by H2K-mdx utrnA-luc assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 371.41, ALogP 2.71, HBA 6, HBD 2, PSA 100.63, QED 0.73
Compound (SMILES): CN1CCC(NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)CC1=O
InChIKey: MIXUMTKYLQJBNN-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 505.58, ALogP 4.28, HBA 7, HBD 2, PSA 105.04, QED 0.37
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1ccc2c(c1)CCN2CC(F)(F)F
InChIKey: SWQANANRXVTIHY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 536.56, ALogP 4.61, HBA 7, HBD 2, PSA 98.3, QED 0.37
Compound (SMILES): Cn1ccc(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cc4ccn(C)c4)s3)s2)c1
InChIKey: ZNLIEEDMRCOXFB-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA preincubated for 15 to 30 mins followed by substrate addition and measured after 3 to 4 hrs by GDH-EZMTT reagent-based GDH coupled assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 530.71, ALogP 2.95, HBA 11, HBD 2, PSA 119.62, QED 0.27