lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(C)(C)C#N)cc21
InChIKey: AXPRORADGAMMJF-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 452.56, ALogP 4.62, HBA 5, HBD 2, PSA 90.94, QED 0.43
Compound (SMILES): CN1CCc2ccc(OCCCN3CCC(O)C3)cc2C1=O
InChIKey: MCTLRAJYVRLAPA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]-mepyramine from histamine H1 receptor in guinea pig cerebellum homogenates incubated for 60 mins by Cheng and Prusoff equation analysis by scintillation counting analysis
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 304.39, ALogP 1.15, HBA 4, HBD 1, PSA 53.01, QED 0.83
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc(Cl)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: SGFJDXOROBCVGW-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 489.02, ALogP 2.33, HBA 7, HBD 3, PSA 124.16, QED 0.47
Compound (SMILES): CC(C)c1c(-c2cccc(OC(F)(F)F)c2)[nH]c2c(C#N)cnn2c1=O
InChIKey: VVIDVTNEXASXHT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 362.31, ALogP 3.58, HBA 5, HBD 1, PSA 83.18, QED 0.77
Compound (SMILES): Cc1nnc2c3ccccc3c(N[C@@H](C)[C@H](c3ccccc3)N(C)C)nn12
InChIKey: MSFPLTWUFWOKBX-IFXJQAMLSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of biotinylated peptide binding to human GST-tagged PCAF bromodomain expressed in Escherichia coli Rosetta (DE3) measured after 15 hrs by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 360.47, ALogP 3.69, HBA 6, HBD 1, PSA 58.35, QED 0.59
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3cn(Cc4ccccc4)nn3)cc2)S1
InChIKey: GBIPKCKGILNKEW-ZDLGFXPLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 392.44, ALogP 3.23, HBA 7, HBD 1, PSA 86.11, QED 0.65
Compound (SMILES): COc1ccc(Cl)c(CN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)c1F
InChIKey: SUHGLLSPECQCGH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 407.83, ALogP 1.65, HBA 8, HBD 0, PSA 74.29, QED 0.66
Compound (SMILES): O=C(c1c(O)cncc1Cl)N1CCC2(CCC2)C1
InChIKey: FZBJQJZCOXAHHQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.73, ALogP 2.46, HBA 3, HBD 1, PSA 53.43, QED 0.85
Compound (SMILES): COc1ccccc1-c1cc(=O)c(O)c(C(=O)O)[nH]1
InChIKey: JMFVWVDXTAZECR-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 261.23, ALogP 1.45, HBA 4, HBD 3, PSA 99.62, QED 0.78
Compound (SMILES): COc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1CC(C)C
InChIKey: YPARYGRFZSFFRQ-IXSXPGEMSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at forskolin-stimulated CFTR F508del mutant in human NHBE cells after 18 to 24 hrs in presence of GLPG1873 by voltage-clamp based assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 620.71, ALogP 6.46, HBA 6, HBD 1, PSA 98.19, QED 0.34
Compound (SMILES): CN(C)CCCn1cc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1
InChIKey: CHJVONPMGZMTMG-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 388.86, ALogP 2.98, HBA 7, HBD 2, PSA 102.21, QED 0.64
Compound (SMILES): OCc1ccc(-c2cnc3ccc(-c4cccc(F)c4)nn23)cc1
InChIKey: WMOXYZNZHDALDO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 2959 nM (pChEMBL 5.53000020980835)
Descriptors: MW 319.34, ALogP 3.69, HBA 4, HBD 1, PSA 50.42, QED 0.63
Compound (SMILES): Cc1c(C(=O)N2CCC3CN(C(=O)OC(C)(C)C)CC32)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SVRUYQVZKCXTMO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 453.5, ALogP 1.6, HBA 8, HBD 1, PSA 117.83, QED 0.63
Compound (SMILES): N#Cc1ccccc1NC(=O)c1ccc(Cc2c[nH]c3nc(N)[nH]c(=O)c23)cc1
InChIKey: WAVUBBWBRXZLDW-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 384.4, ALogP 2.55, HBA 5, HBD 4, PSA 140.45, QED 0.43
Compound (SMILES): CC(=O)Nc1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIKey: GZCKMNDVVNIYSK-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 513.6, ALogP 7.02, HBA 4, HBD 2, PSA 76.26, QED 0.24
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: OVBCXRKZMKYQAC-MYXIDGKQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1723.06
Compound (SMILES): Cc1cn(-c2cc(Nc3nccc4c(C#Cc5nn(C(C)C)c6ncnc(N)c56)cccc34)cc(C(F)(F)F)c2)cn1
InChIKey: NFIQFIOBFMDWIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant His-tagged BRAF V600E mutant (unknown origin) (444-723 residues) expressed in Escherichia coli BL21(DE3)-RIL using MEKK97R as substrate assessed as reduction in phosphorylation incubated for 20 mins by immunoblot assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 567.58, ALogP 6.19, HBA 9, HBD 2, PSA 112.36, QED 0.24
Compound (SMILES): O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(Br)cc2F)c1
InChIKey: ALDRLQIZZCYOKY-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.25, ALogP 4.92, HBA 4, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NC[C@H](C)c3ccc(N4CC5CCC(C4)N5)c(C#N)c3)sc2n1
InChIKey: IUDBVIYRVHSGCE-TZYSRNFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: Each assay was performed in a final volume of 20 μL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2) (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.01% Prionex (0.22 μM filtered, Sigma # G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at −20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at −20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 μM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin-Rhodamine 110, R&D Systems # U-555) concentration was 25 nM with [Ub-Rh110]<<Km. 10 μL of 2× enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2×Ub-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 μL of 2×Ub-Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 461.6, ALogP 2.93, HBA 8, HBD 3, PSA 119.96, QED 0.53
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cncnc4)cc3s1)CCNC2
InChIKey: LAUNUXLCRZYKDH-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 494.65, ALogP 3.69, HBA 9, HBD 3, PSA 101.06, QED 0.31
Compound (SMILES): O=C(O)c1ccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)C[C@@H](c3ccccc3)O2)cc1
InChIKey: IWZSLCAIFMJGGT-OEMFJLHTSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 18 to 24 hrs by CSE-HRP assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 521.52, ALogP 5.52, HBA 5, HBD 2, PSA 94.09, QED 0.44
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc3c(c1)c1ccccc1n3CC1CC1)n2CC1CC1
InChIKey: LCIYNNZEVFQQJY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 435.53, ALogP 6.33, HBA 4, HBD 1, PSA 60.05, QED 0.34
Compound (SMILES): Cl.O=S(=O)(/C=C/c1ccc(F)nc1)c1ccc(OCCCN2CCOCC2)cc1
InChIKey: JJZSNUCSODFFNT-TWNLEINFSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.48, ALogP 2.77, HBA 6, HBD 0, PSA 68.73, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O
InChIKey: MFKLOEDZFIHHDL-BMXRCHLZSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1573.83
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C(=O)NCCCN
InChIKey: KUPICWMHHWUGOL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 484.65, ALogP 1.37, HBA 9, HBD 3, PSA 111.88, QED 0.48
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(N)cc21
InChIKey: ZWMJMTNSODRNLX-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 343.43, ALogP 3.92, HBA 4, HBD 2, PSA 64.07, QED 0.55
Compound (SMILES): CCNC(=S)NC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC.Cl
InChIKey: XQRKPDCGMBDONR-NRQLCLFFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 578.78, ALogP 2.37, HBA 5, HBD 5, PSA 128.59, QED 0.27
Compound (SMILES): CCN(C(=O)N(C)C)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1
InChIKey: OYGULRZSBOLZIQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 2a JFH1 NS5B RNA dependent RNA polymerase infected in human HuH7 replicon cells after 3 days by luciferase reporter gene assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 650.71, ALogP 5.99, HBA 7, HBD 2, PSA 129.9, QED 0.2
Compound (SMILES): CC(=O)OCCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: GRWPFHWDFNZJSU-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 535.02, ALogP 3.51, HBA 8, HBD 1, PSA 120.77, QED 0.33
Compound (SMILES): O=S(=O)(c1cnc2ccccc2c1)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: BVCAZXWCTTVCCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 389.48, ALogP 3.8, HBA 5, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc(-c4ccccc4)co3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GBILVPWJPHQTMO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.51, ALogP 3.19, HBA 8, HBD 1, PSA 114.32, QED 0.43
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: LJUSMSPTDKGAFT-LMNHVJTASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in CHO-K1 cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 445.65, ALogP 5.73, HBA 3, HBD 1, PSA 40.54, QED 0.59
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)NC(C)(C)C
InChIKey: OQKYXCHAWIMGIG-YFNKSVMNSA-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 761.78, ALogP 2.74, HBA 11, HBD 7, PSA 280.21, QED 0.04
Compound (SMILES): O=c1[nH]c(-c2cc(Br)ccn2)nc2ccsc12
InChIKey: FRPABOFEHAGNQY-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 308.16, ALogP 2.81, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): CN1CCC(c2cccc3c2CCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: QMGAQVMXBWMZJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 356.49, ALogP 3.25, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCn5ccnc5C4)cc3)sc2n1
InChIKey: NQVBDYGRJBRCDY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.55, ALogP 3.38, HBA 7, HBD 2, PSA 89.07, QED 0.5
Compound (SMILES): Cc1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)ccn1
InChIKey: WZYSLGBCMSEWCH-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 451.89, ALogP 4.13, HBA 7, HBD 2, PSA 92.93, QED 0.46
Compound (SMILES): CCOc1ccc2c(-c3ccc(OC)nc3)c(CO)n(Cc3ccccc3Cl)c2c1
InChIKey: FGKJAFNLSUMPLE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 422.91, ALogP 5.3, HBA 5, HBD 1, PSA 56.51, QED 0.44
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4nc(C)c(-c5ncc(C)o5)c4[nH]3)ccc21
InChIKey: XHCSUMMHRLWCPT-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 3.33, HBA 7, HBD 1, PSA 94.01, QED 0.52
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2ccccc2Cl)O1
InChIKey: IAYVUQJOKDFLAL-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5A transfected in HEK293 cells assessed as potentiation of L-glutamate-induced calcium release incubated for 10 mins by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 374.83, ALogP 4.66, HBA 3, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: WRXRCDCZKADEPR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 484.43, ALogP 6.04, HBA 3, HBD 0, PSA 43.37, QED 0.38
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccn2)CC1
InChIKey: ZZKFQWISNWOXAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from recombinant human D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 450.61, ALogP 4.13, HBA 5, HBD 0, PSA 56.75, QED 0.48
Compound (SMILES): CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCNC2
InChIKey: UIUBQKUZGSSGLM-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 432.59, ALogP 4.53, HBA 6, HBD 3, PSA 66.05, QED 0.51
Compound (SMILES): Cc1nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c2cc1N
InChIKey: VDWMOYTZOGDQNL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.55, ALogP 2.15, HBA 7, HBD 4, PSA 109.3, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CC(C(=O)Nc1ccccc1F)N=C2c1ccccc1
InChIKey: QYPKAMIHWGABOJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human U937 cells using [3H] cAMP as substrate incubated for 30 mins
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 458.53, ALogP 5.56, HBA 4, HBD 1, PSA 59.92, QED 0.53
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(NCCNC(=O)OC(C)(C)C)nc3n2)cc1Br
InChIKey: WOBTXJCSVQBVQS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 492.37, ALogP 4.11, HBA 8, HBD 2, PSA 99.01, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)O)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: OMSHWSXMMLIOPJ-WDZYDWCHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3529.93
Compound (SMILES): O=c1cc2n(cc1O)CCN(S(=O)(=O)c1ccccc1)C2
InChIKey: QYCRMNNHDUFITM-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human MB-COMT expressed in HEK293 cells using dopamine as substrate and SAM as cofactor preincubated for 30 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.34, ALogP 0.76, HBA 5, HBD 1, PSA 79.61, QED 0.89
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)CO)c3)c2cc1C1CCOCC1
InChIKey: WFPOAESUBMOJOG-OAHLLOKOSA-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 457.52, ALogP 5.1, HBA 6, HBD 2, PSA 76.5, QED 0.51
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)c2)cc1
InChIKey: BVRLDWAVDIENKW-QPJJXVBHSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 532.61, ALogP 5.07, HBA 7, HBD 4, PSA 127.93, QED 0.2
Compound (SMILES): CCCCNS(=O)(=O)c1cccc(C(=O)N/N=C2\CCc3cccc(O)c32)c1
InChIKey: BYABBQAPJZHRKQ-OQKWZONESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.49, ALogP 2.55, HBA 5, HBD 3, PSA 107.86, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2CCC3(CCOC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZXONQFNBOSSCFR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.4, ALogP 0.77, HBA 7, HBD 1, PSA 97.52, QED 0.72
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIKey: SBGDHJQZWJCENG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 405.47, ALogP 3.9, HBA 4, HBD 1, PSA 58.36, QED 0.72
Compound (SMILES): CN(C)Cc1ccc(CCN2CCn3cc(Cc4ccc(F)cc4)cc3C2=O)cc1
InChIKey: HFBPXBNVSNGVGE-UHFFFAOYSA-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 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 405.52, ALogP 3.98, HBA 3, HBD 0, PSA 28.48, QED 0.59
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: FYXUGQDHTWRPDY-FIBGUPNXSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.46, ALogP 2.34, HBA 8, HBD 3, PSA 123.06, QED 0.53
Compound (SMILES): C=CC(=O)N(c1ccc(F)c(C(F)(F)F)c1)c1ncnc2cc(OC)c(OCCCN3CCOCC3)cc12
InChIKey: USASMQCYTZGSLU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate measured after 20 mins in presence of [gamma33P]ATP by filter-binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 534.51, ALogP 4.75, HBA 7, HBD 0, PSA 77.02, QED 0.22
Compound (SMILES): O=C(NCc1cccc(Cn2cnc3ccc(Br)cc32)c1)c1cc(Br)c[nH]1
InChIKey: YHFJUHWWXLJOND-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human A375 cells assessed as reduction in L-Kyn level measured after 48 hrs by HPLC analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 488.18, ALogP 4.87, HBA 3, HBD 2, PSA 62.71, QED 0.42
Compound (SMILES): CC1c2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2CCN1C(=O)C1CC1.O=C(O)C(F)(F)F
InChIKey: CNYMJAABUXQQGG-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 507.53, ALogP 4.34, HBA 6, HBD 1, PSA 70.59, QED 0.56
Compound (SMILES): O=C1C[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)N1
InChIKey: VGWMOPMHWLVOME-QSXRPSNWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in NIH/3T3 cells using [3H]acetyl histone as substrate measured after 15 mins by liquid scintillation counting method
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 616.76, ALogP 2.63, HBA 6, HBD 3, PSA 137.21, QED 0.26
Compound (SMILES): CC(C)c1ccc(/C=C2/C=C(CC(=O)NO)c3cc(F)ccc32)cc1
InChIKey: SEUVRDQCDPGSDJ-SXGWCWSVSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid competition binding to RXRalpha LBD (unknown origin) by fluorescence quenching method
Measurement: Kd = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 337.39, ALogP 4.78, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)c3cc4ccccc4n(-c4ccc(F)cc4)c3=O)cc2F)c1Cl
InChIKey: HXXIKAVXNAJQPD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 518.91, ALogP 5.94, HBA 6, HBD 2, PSA 99.24, QED 0.3
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(F)c(OC)c2)c1
InChIKey: QFXDBQXBDJDYBS-HXUWFJFHSA-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 (23 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 459.52, ALogP 3.35, HBA 5, HBD 3, PSA 107.97, QED 0.14
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(N)=O
InChIKey: MYFKINQIDZCGEF-IXSLWHSPSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1386.69
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccc(Cl)c(Cl)c3)c(Cc3ccccc3)nn12
InChIKey: WCFFMZZUYZZNKW-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 491.33, ALogP 6.16, HBA 5, HBD 1, PSA 93.3, QED 0.24
Compound (SMILES): COc1ccc(F)c(S(=O)(=O)NNC(=O)c2cc(C)cc(-n3cccn3)c2)c1
InChIKey: UCGHYWPISLLWEO-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 404.42, ALogP 1.95, HBA 6, HBD 2, PSA 102.32, QED 0.61
Compound (SMILES): CNC(=N)NCC(N)(CCCCB(O)O)C(=O)O
InChIKey: SEFBEXZCHDNYLQ-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human arginase 1 using L-arginine as substrate measured after 60 mins in presence of manganese chloride by o-phthaldialdehyde/primaquine diphosphate reagent based colorimetric assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 260.1
Compound (SMILES): Fc1cccc2c1C(Cc1ccccc1)n1cncc1-2
InChIKey: ORJDGABBLTZZGN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta measured after 1 hr by microplate reader analysis
Measurement: IC50 = 2734 nM (pChEMBL 5.559999942779541)
Descriptors: MW 264.3, ALogP 3.83, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCCC[C@H](NC(=O)c3cc4cc(OP(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)NCc1ccccc1
InChIKey: SJLFFBMRXMLUDY-DJESZUOASA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to recombinant human His/SUMO-tagged STAT3 (127 to 688 residues) expressed in Escherichia coli Rosetta (DE3) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 682.67, ALogP 1.74, HBA 7, HBD 7, PSA 233.25, QED 0.14
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccc(O)cc5OC)o4)cc3)s2)cc1O
InChIKey: OOZRVSSMRDFSGC-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase pre-incubated for 30 mins before p-nitrophenyl-beta-D-glucuronide substrate addition by spectrophotometry
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.5, ALogP 5.02, HBA 10, HBD 2, PSA 123.62, QED 0.35
Compound (SMILES): CCC1=NC(c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)CN1
InChIKey: UKQXHIQJJOSOSE-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 367.47, ALogP 3.64, HBA 5, HBD 1, PSA 63.46, QED 0.77
Compound (SMILES): CC(C)(Nc1nc(-c2ccncc2)nc2cnccc12)C(F)(F)F
InChIKey: VJFDDNKVWALCBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 333.32, ALogP 3.84, HBA 5, HBD 1, PSA 63.59, QED 0.79
Compound (SMILES): CCOC(=O)N1CCC(N2CCC(C(N)=O)CC2)CC1
InChIKey: NEPNERQWLFMMSJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 283.37, ALogP 0.8, HBA 4, HBD 1, PSA 75.87, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(NC(=O)CN2CCOCC2)cc1.Cl.Cl
InChIKey: ILVFIZPZXFTANC-GGMCWBHBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 107.6 nM (pChEMBL 6.96999979019165)
Descriptors: MW 331.46, ALogP 1.98, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CCC(=O)NCCc1ccc(F)c(OC)c1
InChIKey: POCDFQMKOFJYLD-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 225.26, ALogP 1.9, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ncc([N+](=O)[O-])cc5C#N)CC4)cc3n2)cc1Cl
InChIKey: HZSCHHWUYJLLHF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 519.95, ALogP 4.17, HBA 10, HBD 0, PSA 122.06, QED 0.27
Compound (SMILES): Nc1ncnc2c1c(Sc1cccc(F)c1)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: QMNBPCZESXAZNB-QJPTWQEYSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 456.48, ALogP 0.57, HBA 11, HBD 3, PSA 168.47, QED 0.48
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)c3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KTEFKNQNVXYIRI-GXPAHXHVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 779.92, ALogP 1.41, HBA 9, HBD 7, PSA 218.92, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIKey: DDDBXZXECGEQRK-SVBPBHIXSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by Boc-QAR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 610.74, ALogP 4.64, HBA 7, HBD 4, PSA 150.5, QED 0.09
Compound (SMILES): Fc1ccc(-c2cccc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)cn1
InChIKey: UMAYGXLZLGGAFL-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 349.41, ALogP 3.41, HBA 5, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)Nc3ccn(CC(C)O)n3)cc21
InChIKey: BKVROYAMAUZHMY-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 495.58, ALogP 4.17, HBA 7, HBD 3, PSA 105.2, QED 0.3
Compound (SMILES): O=C(NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)c1cccc(F)c1
InChIKey: MGBKTOGBTWVMGA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 418.35, ALogP 3.89, HBA 3, HBD 3, PSA 78.43, QED 0.25
Compound (SMILES): O=c1c([N+](=O)[O-])c(NCCc2ccc(Cl)cc2)nc2scnn12
InChIKey: UHAKXUBIVCJQPB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human serum assessed as decrease in p-nitroaniline formation using Gly-Pro-p-nitroanilide as substrate preincubated for 5 mins followed by incubation with substrate for 15 mins by microplate reader analysis
Measurement: IC50 = 55870 nM (pChEMBL 4.25)
Descriptors: MW 351.77, ALogP 2.37, HBA 8, HBD 1, PSA 102.43, QED 0.56
Compound (SMILES): O=S(=O)(NCc1ccc(-c2ccccc2)cc1)c1cc2ccc(Cl)cc2[nH]1
InChIKey: TWMCMEWFXHYOPA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 396.9, ALogP 4.97, HBA 2, HBD 2, PSA 61.96, QED 0.5
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(NCC3CNCC(F)(F)C3)n2)cn1
InChIKey: MDZNNHJKFFMBHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant SYK expressed in baculovirus using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 399.45, ALogP 2.81, HBA 7, HBD 2, PSA 78.86, QED 0.68
Compound (SMILES): CCC(C#N)C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: QPLKHMPYCPGQSZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 393.45, ALogP 1.92, HBA 7, HBD 1, PSA 112.08, QED 0.73
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC(C)NC2C
InChIKey: VFCOQWDSMKTDCV-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 444.63, ALogP 4.18, HBA 7, HBD 3, PSA 75.28, QED 0.45