lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)nn3)ccc12
InChIKey: RYAALLGSEHCYCQ-VDHUWJSZSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase-B using relaxed pUC19 DNA as substrate after 1 hr by bromophenol blue dye based agarose gel electrophoresis method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 389.36, ALogP -0.12, HBA 10, HBD 3, PSA 140.07, QED 0.51
Compound (SMILES): O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4cc(Cl)ccc4Cl)ccc23)cc1
InChIKey: IBYPCUUFCQIBKH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 441.27, ALogP 4.91, HBA 4, HBD 4, PSA 107.11, QED 0.27
Compound (SMILES): CC1=Cc2ccc3c(c2C(=O)C1=O)CCC(C)(C)C3
InChIKey: LRBZTJGAGPLYED-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase 1 using o-nitrophenyl acetate as substrate
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 254.33, ALogP 3.37, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): O=C(NCCN1CCN(C(=O)c2ccco2)CC1)c1ccccn1
InChIKey: DQONCKCGJOYBOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 0.86, HBA 5, HBD 1, PSA 78.68, QED 0.88
Compound (SMILES): O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)nc1
InChIKey: IMMOUPYITUIBHH-KVWIHSIESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 762.71, ALogP 2.02, HBA 12, HBD 6, PSA 179.16, QED 0.14
Compound (SMILES): Cn1cc2c3c(c[nH]c(=O)c31)CN(CC1CC1)c1ccc(S(C)(=O)=O)cc1-2
InChIKey: ZVFNMMIXUGMFCY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR luciferase reporter incubated for 24 hrs by Bright-Glo luciferase reporter gene assay based BRD4 engagement assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 383.47, ALogP 2.67, HBA 5, HBD 1, PSA 75.17, QED 0.75
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OCc5ccc(/C=C/C(=O)Nc6ccccc6N)cc5)ccc34)n2)cn1
InChIKey: ITEFGYYJQVGKJH-GXDHUFHOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human His-tagged c-Met cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system using poly (Glu,Tyr)4:1 as substrate after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 613.68, ALogP 5.08, HBA 10, HBD 2, PSA 139.18, QED 0.15
Compound (SMILES): C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccccc2)CO1
InChIKey: BUDLPOJDPXTXBI-VHRBIJSZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for overnight by ELISA
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 262.38, ALogP 2.37, HBA 4, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): CCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: XFYZZRTVCLXMCM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 446.53, ALogP 3.63, HBA 6, HBD 2, PSA 85.25, QED 0.25
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cc3c(F)cccc3o2)c(N2CCCCCC2)nc1N
InChIKey: ITMHCPYYAUUUAC-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 411.44, ALogP 2.61, HBA 7, HBD 4, PSA 147.15, QED 0.38
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)/C1=C/Nc1ccc([N+](=O)[O-])cc1
InChIKey: ZSRSLMOFZGDWTE-GXDHUFHOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 324.3, ALogP 2.6, HBA 5, HBD 2, PSA 104.58, QED 0.39
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(C#Cc3ccc4ccccc4n3)cc2)n1
InChIKey: YQJGCTAJURKZFR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: In Vitro Enzymatic Assay: The PDE enzymatic reaction was carried out in assay buffer (20 mM Tris-HCl pH7.5, 10 mM MgCl2, 0.1% bovine serum albumin) containing enzyme and substrate. The PDE enzymes concentration ranged from 10 pM-250 pM, depending on each enzyme's specific activity. The substrate cyclic nucleotide (cAMP or cGMP) concentration used in the assay was 20 nM for PDE10, and 100 nM for other PDEs. The inhibitory effect of compound was determined by incubating various concentration of inhibitor in the enzymatic assay. Typically, compound was serial diluted in DMSO then further diluted in assay buffer. Next, the compound at varying concentration was mixed with PDE enzyme. The reaction was initiated by addition of cyclic nucleotide substrate, and incubated for 60 minutes at 29 C. The reaction was stopped by addition of lysis buffer from assay kit. The cAMP-d2 and anti-cAMP cryptate in the lysis buffer detected the level of cAMP left from the PDE hydrolysis reaction. The PDE activity is reversely correlated with the amount of cAMP left in the reaction and can be converted to the percent activity of an uninhibited control (100%).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 386.46, ALogP 5.1, HBA 4, HBD 0, PSA 43.6, QED 0.4
Compound (SMILES): CC1(C)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: CJCOTNMGGCNQIS-YSLHKSLUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 825.93, ALogP -1.61, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CN(CC(=O)NCc1cnc2scc(-c3ccc(Br)cc3)n12)C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIKey: TVQROIITAHEHKW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in kynurenine production using L-tryptophan incubated for 60 mins by Ehrlich's reagent based assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 542.42, ALogP 4.05, HBA 7, HBD 1, PSA 109.85, QED 0.27
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H]1C[C@H]1CCN3S(C)(=O)=O
InChIKey: HQHFICNBZSKHED-HIFRSBDPSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 428.49, ALogP 3.87, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3cc[nH]c3)c12
InChIKey: MDVLHEHJZJGBJV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 359.39, ALogP 4.39, HBA 5, HBD 2, PSA 92.62, QED 0.5
Compound (SMILES): O=C(O)COC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CC[C@H]21
InChIKey: NZKYOJJKTYMTRO-CBQOVEMMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 504.46, ALogP 4.75, HBA 5, HBD 1, PSA 96.38, QED 0.61
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)Oc3ccc(Br)cc3)cc12)C(=O)O
InChIKey: WGKRRJWRVSDOSN-QFIPXVFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate after 30 mins by fluorescence spectrometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 561.41, ALogP 5.35, HBA 6, HBD 3, PSA 134.94, QED 0.28
Compound (SMILES): FC(F)(F)c1ccc(NC(=S)NCCc2ccc3c(n2)NCCC3)cc1
InChIKey: FVQYSZRSVVVOHP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.44, ALogP 3.99, HBA 3, HBD 3, PSA 48.98, QED 0.7
Compound (SMILES): CCOc1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCN(C(=O)C(C)(C)C)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: ZXUCBMHZFOOEJW-PZGXJGMVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR2 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 590.77, ALogP 4.64, HBA 5, HBD 3, PSA 110.01, QED 0.34
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)cc1F
InChIKey: VFNHDIWHQGVWLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 360.41, ALogP 2.97, HBA 6, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): N#Cc1ccc(CN(CC(=O)NO)Cc2cccc(C(=O)O)c2)cc1
InChIKey: PBVCVYJAQNNUBM-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 339.35, ALogP 1.76, HBA 5, HBD 3, PSA 113.66, QED 0.52
Compound (SMILES): COC(=O)[C@]1(C)CCC[C@]2(C)c3cc4occc4cc3C[C@@H](OC(C)=O)[C@@H]12
InChIKey: NJFIIHKWGIDUPZ-UGESXGAOSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of 100 nM SAG-stimulated Gli1 (unknown origin)-mediated transcriptional activity expressed in mouse Shh Light2 cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 12530 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.45, ALogP 4.16, HBA 5, HBD 0, PSA 65.74, QED 0.74
Compound (SMILES): CCOc1ccc(-n2cc(C(=O)O)c(C(F)(F)F)n2)cc1C#N
InChIKey: PQAPUXCSLWCGQX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins followed xanthine substrate addition and measured every 1 mins for 10 mins by spectrophotometry
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 325.25, ALogP 2.86, HBA 5, HBD 1, PSA 88.14, QED 0.93
Compound (SMILES): Nc1nc(/C=C/CNC(=O)c2cc(Cl)c(Cl)[nH]2)c[nH]1
InChIKey: MYEOSEFRVAPSCL-OWOJBTEDSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Inhibition of human Kv1.1 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.15, ALogP 2.07, HBA 3, HBD 4, PSA 99.59, QED 0.7
Compound (SMILES): CCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIKey: XSAYCGVVGASIFW-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 357.24, ALogP 2.72, HBA 3, HBD 2, PSA 69.64, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)OC(N)=C1C(=O)N(CCc3c[nH]c4ccccc34)C(=O)CC12
InChIKey: WBPSRWKILRBCDW-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant His-tagged MIF tautomerase activity (unknown origin) using 4-HPP as substrate
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 387.44, ALogP 3.12, HBA 4, HBD 2, PSA 88.42, QED 0.68
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(S(C)(=O)=O)CC1
InChIKey: GFNBNCRQFXZWQL-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 674.82, ALogP 4.58, HBA 10, HBD 1, PSA 110.39, QED 0.27
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cnc1OC
InChIKey: HCDQNNHFLOPNLM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by mobility shift assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 487.94, ALogP 5, HBA 7, HBD 2, PSA 106.1, QED 0.38
Compound (SMILES): CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(Br)o2)cc1
InChIKey: HSKIPMKKNLKICW-UHFFFAOYSA-N
Target: Ribonuclease P protein component (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0H5
Assay: Inhibition of Staphylococcus aureus RnpA-mediated mRNA degradation after 15 to 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 440.32, ALogP 2.88, HBA 5, HBD 3, PSA 92.6, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCC(N(C)C)C3)c(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cnn(C)c3)nc2N(C)C1=O
InChIKey: VPOWOPVCLUEIIA-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 662.72, ALogP 5.25, HBA 9, HBD 2, PSA 114.76, QED 0.26
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: AJXDBLPSUPQKBJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.5, ALogP 4.44, HBA 8, HBD 2, PSA 119.24, QED 0.41
Compound (SMILES): Cc1ccc(OCc2nnc(C(=O)Nc3ccc(CCC(=O)O)cc3)s2)cc1
InChIKey: HZLRWEHSWJXRKH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 397.46, ALogP 3.7, HBA 6, HBD 2, PSA 101.41, QED 0.6
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cnnc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: XGGMESQNQLPMLU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 550.66, ALogP 5.61, HBA 7, HBD 2, PSA 109.34, QED 0.32
Compound (SMILES): Cn1ncc2c(NCCc3ccc(C(F)(F)F)cc3)nc(Cl)nc21
InChIKey: OTUCLGBXAPUODE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Binding affinity to PDE2 (unknown origin) by SPR analysis
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 355.75, ALogP 3.69, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): CCCNC(=O)c1cc(Oc2ccc(NC(=O)c3cc4cccnc4n(-c4ccccc4)c3=O)cc2)ccn1
InChIKey: WSIJRYOXDPXZPL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 9.89 nM (pChEMBL 8.010000228881836)
Descriptors: MW 519.56, ALogP 4.97, HBA 7, HBD 2, PSA 115.21, QED 0.3
Compound (SMILES): CC(=O)c1c(C)n(CC(=O)O)c2ccccc12
InChIKey: NYHOPWDTCWYJLH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Wistar rat eye lens assessed as reduction in NADPH consumption preincubated for 1 min followed by D,L-glyceraldehyde addition measured after 4 mins by spectrophotometric analysis
Measurement: IC50 = 169.1 nM (pChEMBL 6.769999980926514)
Descriptors: MW 231.25, ALogP 2.24, HBA 3, HBD 1, PSA 59.3, QED 0.82
Compound (SMILES): Cn1ncc2c(NC3(c4ccc(C(F)(F)F)cc4)CC3)nc(Cl)nc21
InChIKey: YIIMIHLIRATCLN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Binding affinity to PDE2 (unknown origin) by SPR analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 367.76, ALogP 4.14, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): O/N=C(/CC1c2ccccc2-c2cncn21)c1ccc(Cl)cc1
InChIKey: SSKXLTSERWKLHI-PGMHBOJBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 22720 nM (pChEMBL 4.639999866485596)
Descriptors: MW 323.78, ALogP 4.37, HBA 4, HBD 1, PSA 50.41, QED 0.44
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCC(N)=O
InChIKey: RYCHRJISOYAGJI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 405.52, ALogP 2.22, HBA 6, HBD 3, PSA 103.43, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC3(CC(=O)NO)COC3)cc2)c2ccccc2n1
InChIKey: JKPQOYLBDLARQS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.51, ALogP 2.07, HBA 7, HBD 3, PSA 126.85, QED 0.35
Compound (SMILES): CC(C)CCN[C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: DEFQAMZNXBZPPX-YHBQERECSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 469.63, ALogP 6.59, HBA 6, HBD 2, PSA 77.99, QED 0.3
Compound (SMILES): COCCOCOc1ccc(-c2ccc(C(=O)O)c(Cl)c2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: TWXULGBOVDXFIO-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 523.07, ALogP 7.72, HBA 4, HBD 1, PSA 64.99, QED 0.23
Compound (SMILES): Cc1ccc(C)c(OCc2nnc(C(=O)Nc3ccc(CCC(=O)O)cc3)s2)c1
InChIKey: YVRWNMHWWUQWJP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 411.48, ALogP 4, HBA 6, HBD 2, PSA 101.41, QED 0.58
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: UONFLWRPLUTSRT-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated with substrate for 10 mins followed by protein addition measured after 5 mins by spectrophotometric method
Measurement: IC50 = 7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 316.35, ALogP 2.92, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): S=c1ccc2ccccc2[se]1
InChIKey: KEUOBOGJFYLPFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 225.17
Compound (SMILES): CNCc1ccc(-c2ccncc2)s1
InChIKey: JSAZQLBHWDPNPA-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 229000 nM (pChEMBL 3.640000104904175)
Descriptors: MW 204.3, ALogP 2.53, HBA 3, HBD 1, PSA 24.92, QED 0.83
Compound (SMILES): Cc1ncccc1-c1cc(N2CC(N3CCN(C(=O)c4nccs4)CC3)CC2=O)ccc1F
InChIKey: GGCIWFMTRKGCPU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of His-tagged human MAGL expressed in Escherichia coli BL21(DE3) assessed as reduction in arachidonic acid production from 2-arachidonoylglycerol pre-incubated for 60 mins by mass spectrometry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 465.55, ALogP 3.22, HBA 6, HBD 0, PSA 69.64, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)c2ccccc2n3C(C)C)cc1
InChIKey: LHNSVGCMFRWZBI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 434.56, ALogP 5.1, HBA 4, HBD 1, PSA 68.17, QED 0.46
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCF)C5)ncc3F)cc2n1C(C)C
InChIKey: GZAGBRPFBCDRDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.53, ALogP 5.13, HBA 7, HBD 1, PSA 71.76, QED 0.41
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1O
InChIKey: HIFBSSYBGUNQLO-ISLYRVAYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 531.7, ALogP 6.42, HBA 6, HBD 3, PSA 92.71, QED 0.16
Compound (SMILES): Cc1ccoc1C(=O)NC(=S)NNC(=O)COc1ccc(C(C)C)cc1
InChIKey: WHUABLDZGFULJW-UHFFFAOYSA-N
Target: Ribonuclease P protein component (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0H5
Assay: Inhibition of Staphylococcus aureus RnpA-mediated mRNA degradation after 15 to 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.45, ALogP 2.43, HBA 5, HBD 3, PSA 92.6, QED 0.55
Compound (SMILES): CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: ZZRIXPIFLSPYMT-XRXSYTHDSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 697.68, ALogP 1.71, HBA 10, HBD 5, PSA 148.25, QED 0.21
Compound (SMILES): NC(=O)c1ccc(-c2cc(C(=O)[O-])cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cn1.[Na+]
InChIKey: DTJBCLSFLBJEHZ-UHFFFAOYSA-M
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 453.38, ALogP 3.81, HBA 6, HBD 2, PSA 123.99, QED 0.47
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CC(C)(C)C6)n3)nc2)CC1
InChIKey: WURCEOZSLIZNTF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 2075 nM (pChEMBL 5.679999828338623)
Descriptors: MW 518.62, ALogP 4.63, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)c(F)c2)cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1
InChIKey: CSESJNVNLCLDGP-IBGZPJMESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 640.73, ALogP 5.88, HBA 9, HBD 1, PSA 119.53, QED 0.31
Compound (SMILES): Cc1ccc(N(C)C(=O)c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)cc1
InChIKey: BFUVXHIKTHZHOZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 363.46, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.84
Compound (SMILES): Cc1nnc2sc(C(=O)N3CC(c4cccs4)C3)c(N)c2c1C
InChIKey: WTSFVAIONSXSOV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.47, ALogP 3.19, HBA 6, HBD 1, PSA 72.11, QED 0.77
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCNC(=O)C1CCNCC1
InChIKey: FTOOITIMGPNPHG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 474.63, ALogP 2.07, HBA 7, HBD 4, PSA 101.47, QED 0.29
Compound (SMILES): COc1cc(C)c(-c2cccc(COc3ccc4c(c3)S(=O)(=O)CC4CC(=O)O)c2)c(C)c1
InChIKey: OMWYZDOYSRBKAS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.56, ALogP 4.9, HBA 5, HBD 1, PSA 89.9, QED 0.53
Compound (SMILES): CNc1ccc2c(c1)[C@@H](NCCOc1cc(F)ccc1F)CCS2(=O)=O.Cl
InChIKey: ZBQKMYZRBNKIGW-NTISSMGPSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 382.43, ALogP 2.89, HBA 5, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCN(c3ccc(F)cc3)CC1)C2
InChIKey: LWGRHUWDGXJMLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 394.49, ALogP 2.54, HBA 4, HBD 1, PSA 38.82, QED 0.87
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(OCc4ccc(C(=O)NO)cc4)ccc3OCC)nc12
InChIKey: QMEBYZXYUDTQFQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 477.52, ALogP 3.37, HBA 8, HBD 3, PSA 131.36, QED 0.25
Compound (SMILES): CCCCn1cc(-c2cc(C(=O)OC)[nH]n2)c2ccccc21
InChIKey: UXBNVGVJBKZNRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human full-length carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 297.36, ALogP 3.62, HBA 4, HBD 1, PSA 59.91, QED 0.73
Compound (SMILES): [3H]CC([3H])OC(=O)[C@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@H]1c1ccc(F)cc1
InChIKey: ZYKGPZCLGUYTEM-DQPTWMPXSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Binding affinity to human VMAT2 expressed in HEK293 cell membranes by scintillation counting method based saturation binding assay
Measurement: Kd = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 439.49, ALogP 2.5, HBA 6, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): Cn1c(=O)n(CCN2CCN(c3ccc(OCCOC4CC4)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIKey: ZDTKVDOJSNWXML-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 559.63, ALogP 2, HBA 13, HBD 1, PSA 134.11, QED 0.25
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(NCNc2n[nH]c(=S)s2)cc1
InChIKey: KHMGVOCXUYJXMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.54, ALogP 2.94, HBA 9, HBD 4, PSA 111.8, QED 0.36
Compound (SMILES): N#Cc1ccc2[nH]c(-c3cccnc3)cc2c1
InChIKey: UQWVTAAQCNVHHH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19A1 (unknown origin) preincubated with NADPH followed by DBF substrate addition after 30 mins by fluorescence based assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 219.25, ALogP 3.1, HBA 2, HBD 1, PSA 52.47, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)CC2)c(C)c1
InChIKey: ORDYJLMIDYXYDC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 399.48, ALogP 2.34, HBA 8, HBD 2, PSA 109.5, QED 0.7
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
InChIKey: ZQFNDBISEYQVRR-LOSJGSFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: GRE Agonist Assay: A reporter cell line (ChagoK1 18:7:2 s4/GRE) was established by stable transfection of the human bronchogenic carcinoma cell line, ChaGo K1 (ATCC: HTB 168) with a MMTV-GRE-LacZ reporter construct. The generated cell line allows for identification of compounds showing agonist activity at the human glucocorticoid receptor (GR) via induction of LacZ gene expression. Ligand-activated GR binds to the Glucocorticoid Response Element (GRE) in the promoter of the LacZ gene and transcription is initiated. The resulting beta-galactosidase activity is measured through a colour reaction (change in absorbance).Cryo-preserved ChagoK1 18:7:2 s4/GRE cells were suspended in RPMI medium with 10% FBS, 1% NEAA and 1% sodium pyruvate, and seeded as 50000 cells/200 ul/well in 96-well plates and cultured at 37° C. with 5% CO2 and 95% humidity for 24 hours. 1 μl compound was added at different concentrations to the cells and incubated for another 24 hours. Cells were washed once in PBS and lysed with 50 μl of 0.1% Triton-X for 10 min at room temperature. 40 μl of reaction mixture (2.5 mM MgCl2, 0.1 M β-mercapto ethanol, 1.7 mg/ml ONPG and 42.5 mM sodium phosphate, pH 7.5), was added to each well and kept at 37° C. for 60 min. The reaction was then terminated by addition of 100 μl stop solution (300 mM glycine, 15 mM EDTA, pH 11.3, adjusted with NaOH). The plates were measured at 420 nm for absorbance in a SpectraMax reader (Molecular Device).The relative efficacy (% effect) of a compound is calculated based on the full agonist effect of dexamethasone: % Effect=((Sample abs−min abs)/(max abs−min abs))×100To calculate EC50, max, min and slope factor for each compound, a concentration response curve is fitted by plotting % Effect versus compound concentration using the 4 parameter logistic equation: y=A+(B−A)/(1+((10C)/x)D)Where A=min Y, B=max Y, C=log EC50 and D=Slope factor.
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.54, ALogP 4.64, HBA 6, HBD 1, PSA 78.15, QED 0.39
Compound (SMILES): Cc1cc(C(=O)NCc2ccncc2)nnc1N1CCC(Oc2ccc3c(c2)OCCO3)CC1
InChIKey: FPUAAXYCFWVNCX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M4 expressed in CHO-K1 cells coexpressing Galphaqi5 assessed as increase in acetylcholine-induced IP accumulation incubated for 16 to 20 hrs measured for 3.5 to 4 mins by FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 461.52, ALogP 2.93, HBA 8, HBD 1, PSA 98.7, QED 0.6
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4cncnc4)cc(Cl)cc32)cc(C)c1F
InChIKey: KEOZXANMXIKBDA-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S2 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 450.95, ALogP 4.36, HBA 6, HBD 1, PSA 58.87, QED 0.5
Compound (SMILES): CC1(C)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: KXCTVHIJPZQMDC-AGEXMYHWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 890.02, ALogP -0.07, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4ccnc(F)c4F)C3)ccc2n1
InChIKey: SVLSOTNRZIJTHB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 368.39, ALogP 3.14, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CNC(=O)[C@H]3CCCN3C(=O)CC[C@@H](C=O)NC(=O)[C@H](Cc3ccc(F)cc3)NC2=O)no1
InChIKey: DZLXODMCIHGDBX-BLKABHOGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), rhinovirus B14
UniProt: P03303
Assay: Inhibition of Human rhinovirus serotype 14 3C protease preincubated for 1 hr followed by Cys(PT14M)-Ala-Ile-Phe-Gln'Gly-Pro-Asp-Phe(4-NH2)-OH substrate addition measured after 1 hr by fluorescence lifetime readout assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 570.58, ALogP -0.47, HBA 8, HBD 4, PSA 179.81, QED 0.35
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC[C@H](N)C(=O)O)C2)c1
InChIKey: UFXGOSJSEDBXGF-LLNJOTLQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 557.66, ALogP 3.81, HBA 6, HBD 4, PSA 142.19, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(CCNC(=O)c2ccc(O)cc2F)cc1
InChIKey: ODGGKIJQNQXOKK-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.39, ALogP 3.8, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H]1O
InChIKey: DAKLRLIHCPJQIH-DGADGQDISA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to recombinant human galectin-3 expressed in Escherichia coli BL21 after 3 hrs
Measurement: EC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 430.44, ALogP -2.11, HBA 11, HBD 4, PSA 179.25, QED 0.38
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(O)cc2)cc1
InChIKey: CMCUYOUITXXJIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 374.48, ALogP 4.6, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)n2c(=O)oc3ccc(Cl)cc32)cc1
InChIKey: VQWHVAVQZGHRBR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.72, ALogP 3.34, HBA 5, HBD 1, PSA 73.47, QED 0.79
Compound (SMILES): CN(C)C(=O)c1ccc(OCCCCC[C@H]2CC[C@@]3(CCCCO3)CC2)cc1
InChIKey: SXCHNHMSEYRBGH-LSNLESRRSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 387.56, ALogP 5.46, HBA 3, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): Nc1ccc(CCCCCC(=O)N2CCOC2=O)cc1
InChIKey: GKSNAHCDWAUSHD-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.34, ALogP 2.35, HBA 4, HBD 1, PSA 72.63, QED 0.64
Compound (SMILES): Clc1ccc(-c2n[nH]c3c2CCNCC3)cc1
InChIKey: XUSGHUMBOMVJHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 247.73, ALogP 2.42, HBA 2, HBD 2, PSA 40.71, QED 0.81
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](N[C@H]2CCOC2=O)CC1
InChIKey: GDQTYFYNHJDRBD-ROKPMTFOSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 483.57, ALogP 4.86, HBA 8, HBD 2, PSA 104.29, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C(O)CN(C1CCC(c3ccccc3)CC1)CC2
InChIKey: USNRENBQWMCQQB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 366.46, ALogP 4.21, HBA 4, HBD 1, PSA 66.61, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(-c2cc(C(=O)[O-])cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1.[Na+]
InChIKey: HPJYMMAIJYSUME-UHFFFAOYSA-M
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 508.5, ALogP 5.85, HBA 5, HBD 2, PSA 97.11, QED 0.35
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: NVOAKRSOEWITFI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 503.52, ALogP 6.41, HBA 3, HBD 1, PSA 62.3, QED 0.35
Compound (SMILES): CSc1ccc(C(N)=O)cn1
InChIKey: ZVDPECSGNIQOCM-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT at 30 uM preincubated for 30 mins followed by nicotinamide substrate and SAM addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 168.22, ALogP 0.9, HBA 3, HBD 1, PSA 55.98, QED 0.67
Compound (SMILES): COC(=O)c1cc(-c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)o2)ccc1N
InChIKey: UEWHXICECAOPNW-OQLLNIDSSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 432.48, ALogP 2.99, HBA 8, HBD 2, PSA 123.07, QED 0.31
Compound (SMILES): Oc1ccc(CNC(=S)Nc2ccc3[nH]ccc3c2)cc1O
InChIKey: AWQPCPLQZJYSFM-UHFFFAOYSA-N
Target: Peroxidase (SINGLE PROTEIN), Raphanus sativus
UniProt: K7N5L9
Assay: Inhibition of horse radish peroxidase assessed as residual activity by amplex red dye based fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 313.38, ALogP 3.07, HBA 3, HBD 5, PSA 80.31, QED 0.38
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)c1
InChIKey: ZHLSGVQIUSXPCO-FKAPRUDGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 591.57, ALogP 4.52, HBA 5, HBD 1, PSA 106.4, QED 0.42
Compound (SMILES): COC(C)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIKey: YABIGLAUDNERGH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 344.87, ALogP 4.33, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): Cc1cccc(-c2noc3c2CCNCC3)c1
InChIKey: RTQQHWAYUSQYSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 228.29, ALogP 2.34, HBA 3, HBD 1, PSA 38.06, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cn1
InChIKey: ABSWGCNVJMJCLU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 490.53, ALogP 0.85, HBA 13, HBD 1, PSA 137.77, QED 0.36
Compound (SMILES): CCCCCCCCCCC/C=C/C(=O)N1CCCCCC1
InChIKey: APOQTQZXAWVQPK-SAPNQHFASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE assessed as inhibition constant for enzyme inhibitor complex preincubated for 20 mins followed by acetylthiocholine iodide substrate addition and measured for 30 mins at 1 min intervals by Ellman's method
Measurement: Ki = 9990 nM (pChEMBL 5)
Descriptors: MW 307.52, ALogP 5.87, HBA 1, HBD 0, PSA 20.31, QED 0.35