lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NCc1cccc(O)c1
InChIKey: CGLSZOZVPZCZNQ-KXTWHKPSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 439.51, ALogP 2.91, HBA 6, HBD 3, PSA 111.99, QED 0.55
Compound (SMILES): COc1ccc(CN(C)c2nc(OCc3ccccn3)ncc2C(=O)NCc2ccccn2)cc1Cl
InChIKey: FZWVTUGUQBIJMN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 504.98, ALogP 4.07, HBA 8, HBD 1, PSA 102.36, QED 0.34
Compound (SMILES): CCC(CC)COc1ccc(-n2cnc(C(=O)O)c2)cc1C#N
InChIKey: DRDHGHACVKSPOG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate incubated for 3 mins by microplate assay
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 313.36, ALogP 3.26, HBA 5, HBD 1, PSA 88.14, QED 0.85
Compound (SMILES): O=C(N[C@H]1CCN(CCCF)C[C@@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: FHVASGJXQHWLJT-ICSRJNTNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 528.54, ALogP 3, HBA 7, HBD 2, PSA 113.25, QED 0.44
Compound (SMILES): Oc1cc(F)ccc1C(c1ccc2ccoc2c1O)N1CCCCC1
InChIKey: GIKSUMUIWAABNB-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 341.38, ALogP 4.56, HBA 4, HBD 2, PSA 56.84, QED 0.73
Compound (SMILES): CC(C)c1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: HFBSMDMONSBYHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli incubated for 90 mins by Kinase seeker split luciferase assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 344.46, ALogP 4.66, HBA 5, HBD 1, PSA 63.08, QED 0.54
Compound (SMILES): C=CCN1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1
InChIKey: HFOPKLDOXJYJAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 388.52, ALogP 4.52, HBA 6, HBD 1, PSA 58.87, QED 0.63
Compound (SMILES): Oc1cc2c(cc1C(c1ccc3c(c1)OCO3)N1CCCC1)OCO2
InChIKey: NVESCVKOTAWAFE-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 341.36, ALogP 3.03, HBA 6, HBD 1, PSA 60.39, QED 0.93
Compound (SMILES): Nc1cc(-c2ccccc2)cc2c1c(=O)[nH]c1ccccc12
InChIKey: ISBUBFYAMVQRHD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 (110 to 452 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in yeast expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.33, ALogP 3.93, HBA 2, HBD 2, PSA 58.88, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1C#CC(C)N(O)C(N)=O
InChIKey: QXIQTIMNAHCECG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 419.4, ALogP 3.45, HBA 3, HBD 3, PSA 95.66, QED 0.4
Compound (SMILES): O=C(Nc1cccc(CO)c1)Nc1nc(N2CCOCC2)c2ccccc2n1
InChIKey: BLXXUETXNSWMCI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate incubated for 10 mins followed by ATP addition and measured after 30 mins in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 379.42, ALogP 2.6, HBA 6, HBD 3, PSA 99.61, QED 0.64
Compound (SMILES): C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/NC(=O)COc1ccc(Cl)cc1Cl
InChIKey: DIKZYYHXQDXKSW-WDVUVTOCSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05369
Assay: Binding affinity to rat FPPS expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 381.21, ALogP -0.06, HBA 7, HBD 5, PSA 131.61, QED 0.32
Compound (SMILES): COCCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: LTCLRHUIRBWMLM-INIZCTEOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.52, ALogP 2.86, HBA 6, HBD 2, PSA 100.99, QED 0.59
Compound (SMILES): Oc1ccc(Cc2nnc3n2N=C(c2ccc(F)cc2)CS3)cc1
InChIKey: CWORDCIUKOESHW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu-Tyr as substrate preincubated for 10 mins followed by ATP addition by phosphoenolpyruvate/pyruvate kinase/lactate dehydrogenase coupled radiometric assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 340.38, ALogP 3.07, HBA 6, HBD 1, PSA 63.3, QED 0.8
Compound (SMILES): Cc1cnc(-c2ccc(F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O
InChIKey: OAEPLYNAKJZLSC-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Modulator activity at GAL4-fused human PPARdelta LBD (128 to residue at C-terminus) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 410.49, ALogP 5.32, HBA 4, HBD 1, PSA 64.35, QED 0.46
Compound (SMILES): C[C@@H]1[C@H](O)CC[C@H]1n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: ZBYFYISKUULBLB-APHBMKBZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2) (SEQ ID NO:1). (CPC Scientific, Sunnyvale, Calif.). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type full length CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Mat1 enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (± inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA, pH 7.5. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 421.52, ALogP 0.96, HBA 8, HBD 2, PSA 117.42, QED 0.75
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CC[C@@H](COc3ccccc3C(F)(F)F)C2)n1
InChIKey: YNIAPSNMAZHUHD-GFCCVEGCSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 381.35, ALogP 3.41, HBA 5, HBD 1, PSA 75.55, QED 0.86
Compound (SMILES): Cn1cc(-c2cccc(C(=O)Nc3cc4oc(N5CCOCC5)nc4nc3N3CCCCC3)n2)cn1
InChIKey: IWTQNUCXXJOVNM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 488.55, ALogP 3.1, HBA 10, HBD 1, PSA 114.44, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)Nc3ccccc32)[C@@H]1c1cccc(Nc2ccc(CO)c(S(C)(=O)=O)c2)c1
InChIKey: YIKYKYFYFWNCSE-YZNIXAGQSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.928 nM (pChEMBL 9.029999732971191)
Descriptors: MW 563.68, ALogP 4.9, HBA 7, HBD 3, PSA 125.04, QED 0.4
Compound (SMILES): Cc1ccccc1Nc1ncnc2c1c(-c1ccc(Cl)cc1)cn2-c1ccc(S(N)(=O)=O)cc1
InChIKey: UYSXVNOVAJFVIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 361.3 nM (pChEMBL 6.440000057220459)
Descriptors: MW 489.99, ALogP 5.44, HBA 6, HBD 2, PSA 102.9, QED 0.34
Compound (SMILES): CN1CCC(Oc2ccc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)cc2)CC1
InChIKey: FOBNFKZGJDCMND-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 441.54, ALogP 4.36, HBA 6, HBD 1, PSA 72.28, QED 0.5
Compound (SMILES): CCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)c2ccccc2n1
InChIKey: NAXTYONAWFIIIP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human C-terminal His-tagged ACC1 (1 to 2383 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 462.55, ALogP 4.23, HBA 7, HBD 0, PSA 86.55, QED 0.58
Compound (SMILES): C[C@@H](c1ncc(-c2ccc(Cl)cc2)[nH]1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: NVTFMXVTYNVIMX-KURKYZTESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced human HeLa cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 433.96, ALogP 7.49, HBA 2, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): Cc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]3F)c2n1
InChIKey: XCNOWTPZOIKYMC-QHHYFVSCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 531.37, ALogP 1.68, HBA 10, HBD 5, PSA 189.15, QED 0.25
Compound (SMILES): Cc1cccc(Cc2c(C(N)=O)c3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3n2C)c1
InChIKey: MEDOVZILKJKRFV-HDICACEKSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P41216
Assay: Inhibition of recombinant mouse ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 420.51, ALogP 4.2, HBA 4, HBD 2, PSA 94.55, QED 0.62
Compound (SMILES): O=C(COc1ccc(C(=O)c2cc(Cl)ccc2Br)cc1)Nc1ccc(Cl)c(C(=O)NCC2CC2)c1
InChIKey: MVZABZIFBWOMLE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG stably expressed in HEK293 cell membranes assessed as unlabelled dofetilide IC50 at 3 uM measured after 60 mins by microbeta liquid scintillation counting method (Rvb = 9.1 to 11.7 nM)
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 576.27, ALogP 6.14, HBA 4, HBD 2, PSA 84.5, QED 0.3
Compound (SMILES): CC1CNc2nc(nc(-c3cccc(C(F)(F)F)n3)n2)Nc2cc(cc(C(F)(F)F)c2)C/C=C\CO1
InChIKey: XXBBKLCOLSTJCW-IHWYPQMZSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 266.7 nM (pChEMBL 6.570000171661377)
Descriptors: MW 510.44, ALogP 5.64, HBA 7, HBD 2, PSA 84.85, QED 0.32
Compound (SMILES): C[C@]1(c2ccccc2)CN(S(C)(=O)=O)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QEFHNUQIMHPUHY-ZWKOTPCHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: SPA Binding Assay: The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA) binding assay. The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM for 10 min at room temperature in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% Glycerol (Sigma Cat # G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined.
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 481.46, ALogP 4.32, HBA 3, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1-c1ccccc1
InChIKey: ONODKKVQHKQFFX-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Ac-LGK(TFA)-AMC as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 372.38, ALogP 3.27, HBA 4, HBD 2, PSA 86.71, QED 0.42
Compound (SMILES): O=C(Nc1cccnc1)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: HYFQZAQGANNEFH-BGYRXZFFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 4333 nM (pChEMBL 5.360000133514404)
Descriptors: MW 448.95, ALogP 5.12, HBA 4, HBD 1, PSA 57.7, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: LFHVUAKRRCOJTJ-WPSJIRQLSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 2186.45
Compound (SMILES): COc1ncc(NC(=O)Nc2cnc3ccc(C#N)cc3c2N(C)C2CCOCC2)cc1Cl
InChIKey: NYMOIZUTIGPRRU-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of MALT1 in human OCI-LY3 cells assessed as reduction in BCL10 cleavage measured after 24 hrs by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 466.93, ALogP 4.42, HBA 7, HBD 2, PSA 112.4, QED 0.57
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCCc1cccnc1
InChIKey: VJZAZBQHUFUESV-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inhibition of PGF2alpha-induced calcium flux preincubated for 10 mins followed by PGF2alpha stimulation and measured for 120 secs by fluo-8 AM dye based fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 446.35, ALogP 5.34, HBA 3, HBD 1, PSA 54.88, QED 0.45
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1
InChIKey: VAPXPHCKFPLRDU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 388.43, ALogP 5.23, HBA 4, HBD 2, PSA 83.14, QED 0.43
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(C)nc2OC)[nH]1
InChIKey: RELJJJHPPLUJSV-PKTZIBPZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by traditional preparative HPLC work-flow
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 495.67, ALogP 4.61, HBA 6, HBD 2, PSA 100.21, QED 0.42
Compound (SMILES): COc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccccc43)C(c3ccccc3Cl)C2)cc1
InChIKey: PMUVGQZJKYSSAO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 461.91, ALogP 4.63, HBA 6, HBD 0, PSA 77.04, QED 0.43
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)C)c2=O)nc1
InChIKey: FHDMUNWMIACNJV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as reduction in channel tail current by whole cell patch clamp assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 536.62, ALogP 2.91, HBA 12, HBD 1, PSA 154.74, QED 0.34
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)O
InChIKey: HAMTZDVPNUUCJH-RANQHSTISA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to N-terminal GST tagged human ATAD2B (953-1085 residues) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 1370.54
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Oc3cccc([N+](=O)[O-])c3)cc2)c1
InChIKey: NXFMFXLMEUSPOH-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.42, ALogP 3.62, HBA 7, HBD 1, PSA 124.84, QED 0.35
Compound (SMILES): COc1cccc(CSc2ncnc3[nH]cnc23)c1
InChIKey: WBZRGGKZPKPNBA-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 272.33, ALogP 2.65, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)C(=O)NC1(C#N)CC1
InChIKey: NBTQNARVWHJHSP-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K expressed in insect cells using Z-Leu-Arg-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 429.52, ALogP 3.36, HBA 4, HBD 2, PSA 99.06, QED 0.67
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccccc1)c1ccc2ccccc2n1
InChIKey: JAINGJLAHUUKKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H] Spiperone from rat striatum dopamine D2 receptor measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 588.6 nM (pChEMBL 6.230000019073486)
Descriptors: MW 371.48, ALogP 4.16, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): Cc1nc(C)c(-c2cc(-c3ccccc3)[nH]n2)s1
InChIKey: VGQSDDCWNZKYSI-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant wild-type human COMT expressed in Escherichia coli BL21 using 4-nitrocatechol-Alexa488 as substrate in presence of cofactor SAM preincubated for 1 min followed by substrate addition and measured every 60 sec up to 180 times by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 130000 nM (pChEMBL 3.890000104904175)
Descriptors: MW 255.35, ALogP 3.82, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CC(CC(=O)O)c1ccccc1
InChIKey: BIQZYTUCYRZMSG-QHELBMECSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) in cell-free system
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 523.65, ALogP 4.94, HBA 4, HBD 2, PSA 89.95, QED 0.49
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc2ccccc2)cc1
InChIKey: OAQRMHWNNPKSMG-XCSRUNNASA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 133.7 nM (pChEMBL 6.869999885559082)
Descriptors: MW 662.79, ALogP 4.95, HBA 6, HBD 4, PSA 142.7, QED 0.13
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccc(NC(=O)COCC(=O)NCCNC(=O)COc2ccc(-c3cccc(COc4cc5c(c(C)c4C)C(=O)C(C4CCCC4)C5)c3)cc2C(=O)[O-])cc1Cl.[Na+]
InChIKey: NECBCMFIAOCFKS-UHFFFAOYSA-M
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGlu2 receptor expressed in HEK293 cells coexpressing GIRK assessed as thallium influx in presence of EC20 glutamate by CODA-RET assay
Measurement: EC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1065.58
Compound (SMILES): CN(C)Cc1cncc(-c2cc3c(-c4cc5c(N6CCN(C)CC6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: WEYNXBHBXUQLGQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 467.58, ALogP 3.38, HBA 7, HBD 2, PSA 92.86, QED 0.41
Compound (SMILES): CCNC(=O)c1n[nH]c2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)ccc12
InChIKey: DZXPJQNVEIDPGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full length recombinant human N-terminal GST/His6-tagged PAK1 expressed in sf9 insect cells using tetra LRRWSLG as substrate preincubated for 20 min followed by [gamma33P]ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 406.87, ALogP 4.09, HBA 4, HBD 2, PSA 79.78, QED 0.54
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1ccccc1OC(CCNC)c1ccccc1)C2=O
InChIKey: OQARDIVTQJINDH-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 3493 nM (pChEMBL 5.460000038146973)
Descriptors: MW 460.58, ALogP 3.73, HBA 7, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): CC1(C)C(=O)N(c2ccc(F)c(C(F)(F)F)c2)C(=O)N1S(=O)(=O)c1ccccc1
InChIKey: TVMXTLKZLXAXSV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 430.38, ALogP 3.78, HBA 4, HBD 0, PSA 74.76, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: ZEJURVSRNTZMBH-JNRWAQIZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Displacement of [3H]-neurotensin from NTS1 in mouse brain membrane incubated for 30 mins by liquid scintillation counter analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 824, ALogP -0.17, HBA 9, HBD 11, PSA 306.82, QED 0.06
Compound (SMILES): O=C(O)CSc1ncnc2cc(-c3ccc(F)c(F)c3)sc12
InChIKey: TVXWLWJCESMJAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli incubated for 90 mins by Kinase seeker split luciferase assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 338.36, ALogP 3.81, HBA 5, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): CC(C)n1c2cc(N3CCC(N4CCOCC4)CC3)ccc2c(=O)c2c3ccc(C#N)cc3[nH]c21
InChIKey: OORSPMSOZZAJHG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 469.59, ALogP 4.39, HBA 6, HBD 1, PSA 77.29, QED 0.48
Compound (SMILES): O=C(O)CC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: JIWNXNCNTNTSOI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 259.3, ALogP 2.08, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): C=CC(=O)N1CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIKey: XMVXTBCEZNLSSX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using TK1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 428.45, ALogP 2.73, HBA 7, HBD 2, PSA 119.13, QED 0.47
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SC(C)=O)nnc12
InChIKey: BNYKCYPINRXOND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 302.36, ALogP 2.09, HBA 7, HBD 0, PSA 69.26, QED 0.69
Compound (SMILES): NC1(C(=O)N2CC3=NNC(=O)c4cc(F)cc5[nH]c(c3c45)C2)CC1
InChIKey: YQQZSZUQOWRTCC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 in human HeLa cells incubated for 18 hrs in presence of H2O2
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 327.32, ALogP 0.59, HBA 4, HBD 3, PSA 103.58, QED 0.71
Compound (SMILES): OCCC[C@@H]1[C@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: BRGBSNFNWHEGOM-UBFVSLLYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by luminescence assay
Measurement: EC50 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 379.54, ALogP 4.52, HBA 3, HBD 2, PSA 43.7, QED 0.74
Compound (SMILES): O=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1C(=O)Nc1ccccc1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: QHPOZCCCTWTLIC-UPVQGACJSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 508.57, ALogP 5.01, HBA 5, HBD 2, PSA 87.47, QED 0.49
Compound (SMILES): Cc1ccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCN(c4ncccc4C#N)CC3)n2)cc1
InChIKey: NCWPINBSURTTQN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 531.55, ALogP 5.28, HBA 9, HBD 2, PSA 105.89, QED 0.34
Compound (SMILES): COCc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]3F)c2n1
InChIKey: JZSOUTZBZMGJCQ-VPSJLMRDSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 539.39, ALogP 1.26, HBA 11, HBD 5, PSA 198.38, QED 0.27
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCOCC3)c3cccc(-c4cccs4)c3n2)c1
InChIKey: MKQNFCXHCHSFOI-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Binding affinity to recombinant soluble form urokinase-type plasminogen activator receptor (unknown origin) expressed in S2 cells assessed as inhibition of uPAR-uPA ATF protein-protein interaction measured after 30 mins by ELISA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 430.53, ALogP 5.11, HBA 5, HBD 0, PSA 51.66, QED 0.45
Compound (SMILES): O=C(c1cc2c(s1)-c1ccccc1CC2)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIKey: JMQVNMZJVMNLAH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.6, ALogP 3.54, HBA 7, HBD 0, PSA 57.92, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4c4ccccc4)c3c2)cn(C)c1=O
InChIKey: GPPKJVFEIRYRLZ-MUUNZHRXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 550.66, ALogP 4.52, HBA 9, HBD 1, PSA 98.3, QED 0.33
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O
InChIKey: SZHGDJPNMBTLJA-JATCGGIVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor stably expressed in CHO cell membranes in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: EC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 2751.06
Compound (SMILES): c1ccc(-c2cc(-c3ccn(C4CCNCC4)n3)c3cccc(-c4cccs4)c3n2)cc1
InChIKey: KPAURQXRWWTAGL-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of AE147-FAM peptide binding to recombinant soluble form urokinase-type plasminogen activator receptor (unknown origin) expressed in S2 cells preincubated for 15 min followed by AE147-FAM peptide addition by fluorescence polarization assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 436.58, ALogP 6.42, HBA 5, HBD 1, PSA 42.74, QED 0.35
Compound (SMILES): O=C(Nc1nc(Nc2cccnc2)n[nH]1)c1ccccc1
InChIKey: YEJRKPZDQGAWGS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 280.29, ALogP 2.2, HBA 5, HBD 3, PSA 95.59, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(=O)C12N1CSC[C@@H]1[C@@H](c1ccccc1Cl)[C@@]21CSc2ccccc2C1=O
InChIKey: PUKWCIQLGTWSPA-WHCXKFMVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 33160 nM (pChEMBL 4.480000019073486)
Descriptors: MW 518.06, ALogP 5.61, HBA 6, HBD 0, PSA 54.45, QED 0.39
Compound (SMILES): Cc1cc2c(c(=O)[nH]1)C(=O)O/C2=C\c1ccc(CO)n1CCc1c[nH]c2ccccc12
InChIKey: XYDZRATWSOKKDK-NHDPSOOVSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 415.45, ALogP 3.37, HBA 5, HBD 3, PSA 100.11, QED 0.44
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)c(Cl)c1Cl
InChIKey: OKXUTGCKRRIHII-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 352.18, ALogP 4.06, HBA 2, HBD 4, PSA 97.98, QED 0.57
Compound (SMILES): CN1CCN(CCCOc2cccc(CC(=O)Nc3nc(-c4c[nH]c5nccc(F)c45)cs3)c2)CC1
InChIKey: HSKFHFMQVYDTMK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 508.62, ALogP 4.02, HBA 7, HBD 2, PSA 86.38, QED 0.33
Compound (SMILES): Cn1ccc2c(-c3nc4c(-n5cc(CN6CC[C@H](O)C6)cn5)ccnc4[nH]3)cccc21
InChIKey: FLGVVEFIZOALIK-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 413.49, ALogP 2.87, HBA 7, HBD 2, PSA 87.79, QED 0.47
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(Cl)s6)cncc5[nH]4)c3n2)c1
InChIKey: GDBGCRNMYFVJMH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 529.03, ALogP 6.32, HBA 7, HBD 3, PSA 125.13, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NC[C@H](C)C(=O)NC[C@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: DOXCGMUATNXNGM-GJISXZTKSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 3328.94
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCOCCOCCNCCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: ONEASCOZANGQFF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 cells using kinase substrate22 by mobility shift assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1087.7
Compound (SMILES): CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O
InChIKey: YJOFVIHYKQOFIW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 (158 to end residues) expressed in Escherichia coli preincubated for 15 mins followed by H3K4me2 peptide addition and measured after 60 mins by alphaLISA assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 439.92, ALogP 2.14, HBA 6, HBD 2, PSA 99.18, QED 0.72
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3CC3)nc12
InChIKey: WVPXHNNEZBHHFC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 321.34, ALogP 2.95, HBA 6, HBD 0, PSA 65.72, QED 0.69
Compound (SMILES): Clc1ccc(CCN2CCn3c(nc4ccccc43)C2)cc1
InChIKey: NNTLKYRWAVAOJL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 311.82, ALogP 3.75, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): COCCN(Cc1ccc(Br)cc1)Cc1nn(-c2ccccc2F)c2c1CCS(=O)(=O)O2
InChIKey: XBQLVWBPACEYFY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 524.41, ALogP 3.69, HBA 7, HBD 0, PSA 73.66, QED 0.42
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccc6F)cccc5[nH]4)c3n2)c1)C(F)(F)F
InChIKey: IWTUZMSWTYMTIJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 517.45, ALogP 5.87, HBA 5, HBD 3, PSA 112.24, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CSCC(=O)NCCN(C(=O)CCC(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCCC2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: HLELLWHGRXNYRT-GKMNVSAWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in absence of 10% FBS by HTRF assay
Measurement: EC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 5138.87
Compound (SMILES): Cc1nc(C)c(-c2cc([C@H](C)c3ccccc3)[nH]n2)s1
InChIKey: BUFWVGVUFJNORA-SNVBAGLBSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant wild-type human COMT expressed in Escherichia coli BL21 using 4-nitrocatechol-Alexa488 as substrate in presence of cofactor SAM preincubated for 1 min followed by substrate addition and measured every 60 sec up to 180 times by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 283.4, ALogP 4.3, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): COc1ccc2cc(C(=O)NCCc3cc[n+](Cc4ccccc4)cc3)ccc2c1.[Br-]
InChIKey: NANMERKYFFRJHF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 397.5, ALogP 4.16, HBA 2, HBD 1, PSA 42.21, QED 0.48
Compound (SMILES): CCC(=O)c1ccc(-c2cn(-c3ccc(CCN4CCc5cc(OC)c(OC)cc5C4)cc3)nn2)cc1NC(=O)c1ccc(OC)cn1
InChIKey: UYGRWURGLTYOSJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 in human MCF7/Topo cells assessed as accumulation of substrate Hoechst 33345 stain measured after 2 hrs by fluorometric microplate reader assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 646.75, ALogP 5.8, HBA 10, HBD 1, PSA 120.7, QED 0.17
Compound (SMILES): CN(CCCCOc1cc(O)c2c(=O)c3ccccc3oc2c1)Cc1cccc(O)c1
InChIKey: DDGVPUHITRVBDM-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 and measured for 180 secs by Ellman's method
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 419.48, ALogP 4.65, HBA 6, HBD 2, PSA 83.14, QED 0.32
Compound (SMILES): CCCc1cc(C(=O)N(CCC)CC2CCOC2)cc2nc(NCc3cccc(Cl)c3)oc12
InChIKey: VLODDZKGOZGGHO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 470.01, ALogP 5.93, HBA 5, HBD 1, PSA 67.6, QED 0.4
Compound (SMILES): COc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)NS(C)(=O)=O)cc23)c1
InChIKey: XTYQEMVKHWGFNG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.4, ALogP 2.52, HBA 7, HBD 3, PSA 143.43, QED 0.42