lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(OC)c4ccc(C(=O)NO)cc4)ccc3OCC)nc12
InChIKey: USGFHVSYPWSGEG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length human recombinant N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using cGMP as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.55, ALogP 3.53, HBA 8, HBD 3, PSA 131.36, QED 0.24
Compound (SMILES): O=C(O)c1noc(-c2ccccc2)c1-c1cccc(-c2cc(Cl)cc(Cl)c2)c1
InChIKey: KFVNPLSZKCTJMO-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis H37Rv His-tagged ptpB R136A mutant expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 410.26, ALogP 6.68, HBA 3, HBD 1, PSA 63.33, QED 0.41
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)N1CCCC1
InChIKey: LTMRFYOAVRNGOL-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of NAAA (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 279.38, ALogP 3.91, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: AKBIFIJQRGIDLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 4.13 nM (pChEMBL 8.380000114440918)
Descriptors: MW 385.23, ALogP 2.37, HBA 5, HBD 2, PSA 107.08, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nnn[nH]3)ccc2N(CC(C)C)CC(C)C)cc1
InChIKey: CJNMMPAEIYFQIJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 497.65, ALogP 6.6, HBA 5, HBD 3, PSA 98.83, QED 0.24
Compound (SMILES): O=C(O)c1ccncc1NC[C@@H]1CCCc2ccccc21
InChIKey: DGPKTIKFLWFZTL-ZDUSSCGKSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Jarid1B Assay: The ability of test compounds to inhibit the activity of Jarid1B was determined in 384 well plate format under the following reaction conditions: 0.8 nM Jarid1B, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono-or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of the plate, followed by the addition of 2 μl of 2.4 nM Jarid1B to initiate the reaction. The reaction mixture was incubated at rt for 30 min, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hr incubation at rt. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 282.34, ALogP 3.31, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)oc4ccccc34)c12
InChIKey: VRWRLXQGMJQOAT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 424.46, ALogP 6.11, HBA 6, HBD 1, PSA 89.97, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(Cl)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChIKey: MIVWUIQZCQTJER-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Stabilization of ALDH1A1 in human OV90 cells assessed as increase in melting temperature at 70 degC after 1 hr by CETSA
Measurement: EC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 495, ALogP 3.83, HBA 5, HBD 0, PSA 94.37, QED 0.55
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCNC)C2)c1
InChIKey: ZTHQDSYJEPZECE-DDAUYOFQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-mediated conversion of midazolam to 1-hydroxymidazolam measured after 5 mins by LC-MS analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 527.68, ALogP 4.62, HBA 5, HBD 3, PSA 90.9, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCOCCOc2c(C)cc(C)cc2C)CC1.Cl.Cl
InChIKey: HIGGDBUSQHFDFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 398.55, ALogP 3.84, HBA 5, HBD 0, PSA 34.17, QED 0.6
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccccc1
InChIKey: GDQOEEGYQOGYPN-UYAOXDASSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Inhibition of human VMAT2 expressed in HEK293 cell membranes assessed as reduction in [3H[-5HT uptake pre-incubated for 10 mins before [3H[-5HT addition and measured after 6 mins
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 421.5, ALogP 2.36, HBA 6, HBD 1, PSA 84.4, QED 0.62
Compound (SMILES): COc1ncc(-c2ccc3ncc(C(=O)NCCCN4CCOCC4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: GNRMZIZVRFJSOD-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta/p85alpha (unknown origin) using PIP2 as substrate by HTRF colorimetric assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 586.62, ALogP 2.94, HBA 9, HBD 2, PSA 127.16, QED 0.27
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\[C@@H](C)/C=C\CCCC(=O)NCCO
InChIKey: DYIIIMYTCWNUID-AHAZDQFESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 361.57, ALogP 5.49, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccccc2)CO1
InChIKey: BUDLPOJDPXTXBI-VHRBIJSZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells for 5 mins at -80 mV holding potential by patch clamp method
Measurement: IC50 = 85700 nM (pChEMBL 4.070000171661377)
Descriptors: MW 262.38, ALogP 2.37, HBA 4, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cc3c(F)cccc3o2)c(N2CCCCCC2)nc1N
InChIKey: ITMHCPYYAUUUAC-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin) using chromogenic L-pyroGlu-L-Pro-L-Arg-p-nitroaniline as substrate by fluorescence assay
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 411.44, ALogP 2.61, HBA 7, HBD 4, PSA 147.15, QED 0.38
Compound (SMILES): CC1(C)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: CJCOTNMGGCNQIS-YSLHKSLUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 825.93, ALogP -1.61, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3cc[nH]c3)c12
InChIKey: MDVLHEHJZJGBJV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 359.39, ALogP 4.39, HBA 5, HBD 2, PSA 92.62, QED 0.5
Compound (SMILES): O=C(O)COC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CC[C@H]21
InChIKey: NZKYOJJKTYMTRO-CBQOVEMMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 in human whole blood assessed as inhibition of DK-PGD2-induced eosinophils shape change preincubated for 10 mins followed by DK-PGD2 addition measured after 4 mins by flow cytometry
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 504.46, ALogP 4.75, HBA 5, HBD 1, PSA 96.38, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)cc1F
InChIKey: VFNHDIWHQGVWLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulator activity at rat M4 receptor expressed in CHO cells co-expressing Gqi5 in presence of EC20 concentration of acetylcholine by calcium mobilization assay
Measurement: EC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 360.41, ALogP 2.97, HBA 6, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): Nc1nc(/C=C/CNC(=O)c2cc(Cl)c(Cl)[nH]2)c[nH]1
InChIKey: MYEOSEFRVAPSCL-OWOJBTEDSA-N
Target: Potassium voltage-gated channel subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22459
Assay: Inhibition of human Kv1.4 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 300.15, ALogP 2.07, HBA 3, HBD 4, PSA 99.59, QED 0.7
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cnc1OC
InChIKey: HCDQNNHFLOPNLM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin) using PIP2 as substrate by ELISA
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 487.94, ALogP 5, HBA 7, HBD 2, PSA 106.1, QED 0.38
Compound (SMILES): S=c1ccc2ccccc2[se]1
InChIKey: KEUOBOGJFYLPFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 225.17
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCF)C5)ncc3F)cc2n1C(C)C
InChIKey: GZAGBRPFBCDRDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 481.53, ALogP 5.13, HBA 7, HBD 1, PSA 71.76, QED 0.41
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CC(C)(C)C6)n3)nc2)CC1
InChIKey: WURCEOZSLIZNTF-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by compounds of the present invention was tested by the following method.1. Preparation of kinase reaction buffer I: 5× Reaction Buffer A (Promega; V307A-C) provided in the kit was diluted with a mixture of Milli Q H2O and 0.1M DTT (dithiothreitol) to 4× kinase buffer; then Milli Q H2O was added in a proper proportion, to finally formulate into 1× kinase buffer.Preparation of kinase reaction buffer II: 0.5% DMSO (dimethyl sulfoxide) was added into 1× kinase reaction buffer and uniformly mixed to obtain the title buffer.2. Preparation of kinase solution: 100 ng/μl kinase stock solution was formulated with 1× kinase reaction buffer into kinase solution with the desired concentration for each reaction system.3. Preparation of solution of test compound and LY2835219 as a control:(1) Preparation of Solution of LY2835219 as a Controla. 1 μl of 10 mM standard stock solution was added respectively into 9 μl of kinase reaction buffer I and uniformly mixed; then 90 μl of kinase reaction buffer I was added and uniformly mixed; and then 100 μl of kinase reaction buffer I was added and uniformly mixed, to achieve a final concentration of 50 μM.b. 40 μl of kinase reaction buffer II was added into Well B2-B10 of a 96-well plate; and 50 μl of above-mentioned solution was added into Well B1;c. 10 μl of solution was taken from Well B1, added into Well B2 and uniformly mixed, then 10 μl of dilution was taken from Well B2 and added into Well B3, the serial dilution was continued up to B9, to obtain 5-fold serial dilutions of the reference solution.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.62, ALogP 4.63, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCN(c3ccc(F)cc3)CC1)C2
InChIKey: LWGRHUWDGXJMLE-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 cell membranes after 1 hr at 37 degC by microbeta scintillation counting analysis
Measurement: Ki = 4744 nM (pChEMBL 5.320000171661377)
Descriptors: MW 394.49, ALogP 2.54, HBA 4, HBD 1, PSA 38.82, QED 0.87
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(OCc4ccc(C(=O)NO)cc4)ccc3OCC)nc12
InChIKey: QMEBYZXYUDTQFQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length human recombinant N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using cGMP as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 477.52, ALogP 3.37, HBA 8, HBD 3, PSA 131.36, QED 0.25
Compound (SMILES): CCCCn1cc(-c2cc(C(=O)OC)[nH]n2)c2ccccc21
InChIKey: UXBNVGVJBKZNRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 catalytic domain preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 297.36, ALogP 3.62, HBA 4, HBD 1, PSA 59.91, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
InChIKey: ZQFNDBISEYQVRR-LOSJGSFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.54, ALogP 4.64, HBA 6, HBD 1, PSA 78.15, QED 0.39
Compound (SMILES): CC1(C)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: KXCTVHIJPZQMDC-AGEXMYHWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 890.02, ALogP -0.07, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(O)cc2)cc1
InChIKey: CMCUYOUITXXJIA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 374.48, ALogP 4.6, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): Clc1ccc(-c2n[nH]c3c2CCNCC3)cc1
InChIKey: XUSGHUMBOMVJHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]LSD from human 5-HT1B receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.73, ALogP 2.42, HBA 2, HBD 2, PSA 40.71, QED 0.81
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)c1
InChIKey: ZHLSGVQIUSXPCO-FKAPRUDGSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate pretreated for 60 mins followed by substrate addition measured after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 591.57, ALogP 4.52, HBA 5, HBD 1, PSA 106.4, QED 0.42
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: SDTSNZJWXCVNMT-QGZVFWFLSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.47, ALogP 2.49, HBA 6, HBD 4, PSA 149.18, QED 0.12
Compound (SMILES): CCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N(C)Cc1nccs1)C(C)C)C(C)C
InChIKey: YUSHRJINPQIDME-XGQIDOAOSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77759
Assay: Inhibition of African green monkey SOAT2 expressed in CHO cell microsomal fractions assessed as reduction in neutral lipid synthesis incubated for 6 hrs using [1-14C]oleoyl-CoA by thin-layer chromatography
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 782.06, ALogP 4.12, HBA 8, HBD 2, PSA 152.33, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)[C@@H](C)C2)c(C)n1
InChIKey: ANQACEDPVGMTLU-JTQLQIEISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as decrease in midazolam 1-hydroxylation by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 414.5, ALogP 2.12, HBA 9, HBD 2, PSA 122.39, QED 0.67
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccc(F)cc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@H]21
InChIKey: AEJAASHJMVPJIN-FZOAFFARSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 in human whole blood assessed as inhibition of DK-PGD2-induced eosinophils shape change preincubated for 10 mins followed by DK-PGD2 addition measured after 4 mins by flow cytometry
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 534.51, ALogP 5.45, HBA 4, HBD 1, PSA 87.15, QED 0.48
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3nccc(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2)CC1
InChIKey: AJXAXQOBZWUUQX-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by compounds of the present invention was tested by the following method.1. Preparation of kinase reaction buffer I: 5× Reaction Buffer A (Promega; V307A-C) provided in the kit was diluted with a mixture of Milli Q H2O and 0.1M DTT (dithiothreitol) to 4× kinase buffer; then Milli Q H2O was added in a proper proportion, to finally formulate into 1× kinase buffer.Preparation of kinase reaction buffer II: 0.5% DMSO (dimethyl sulfoxide) was added into 1× kinase reaction buffer and uniformly mixed to obtain the title buffer.2. Preparation of kinase solution: 100 ng/μl kinase stock solution was formulated with 1× kinase reaction buffer into kinase solution with the desired concentration for each reaction system.3. Preparation of solution of test compound and LY2835219 as a control:(1) Preparation of Solution of LY2835219 as a Controla. 1 μl of 10 mM standard stock solution was added respectively into 9 μl of kinase reaction buffer I and uniformly mixed; then 90 μl of kinase reaction buffer I was added and uniformly mixed; and then 100 μl of kinase reaction buffer I was added and uniformly mixed, to achieve a final concentration of 50 μM.b. 40 μl of kinase reaction buffer II was added into Well B2-B10 of a 96-well plate; and 50 μl of above-mentioned solution was added into Well B1;c. 10 μl of solution was taken from Well B1, added into Well B2 and uniformly mixed, then 10 μl of dilution was taken from Well B2 and added into Well B3, the serial dilution was continued up to B9, to obtain 5-fold serial dilutions of the reference solution.
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 486.6, ALogP 4.42, HBA 8, HBD 1, PSA 75, QED 0.43
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3cccnc3)nc2N)cc1OC
InChIKey: TXTSSGLLPOYFAL-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr in presence of 0.01% Tween20 surfactant by fluorescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 325.33, ALogP 1.63, HBA 8, HBD 1, PSA 105.15, QED 0.78
Compound (SMILES): N#Cc1ccc(O)c(-c2nc(NCc3cccnc3)c3ccccc3n2)c1
InChIKey: BPTUCHARDQHTEK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.39, ALogP 3.88, HBA 6, HBD 2, PSA 94.72, QED 0.58
Compound (SMILES): CC(C)(C)CC(C)(C)c1cc(Cn2ccnc2)c(O)c(Cn2ccnc2)c1
InChIKey: PCIJWPBOCDNTJF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using 2OG as substrate assessed as 2OG conversion to 2HG incubated for 60 mins in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.51, ALogP 4.6, HBA 5, HBD 1, PSA 55.87, QED 0.69
Compound (SMILES): COc1cc2c(NCC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: VMMRDFLDWHFNOX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.66, ALogP 5.43, HBA 7, HBD 1, PSA 63, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: MZDVYDDLVZYLGV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full-length human N-terminal His6-tagged p110gamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 474.55, ALogP -0.92, HBA 12, HBD 1, PSA 147.97, QED 0.49
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(N4CCCCC4)c(F)c3)cc2[nH]1)C(C)C
InChIKey: LAOZJXLKWOJSFL-PSVUFWHMSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 933.14, ALogP 8.74, HBA 10, HBD 4, PSA 181.12, QED 0.09
Compound (SMILES): CCc1ccccc1OS(=O)(=O)C1CC2OC1C(c1ccc(/C=C/c3cc(OC)cc(OC)c3)cc1)=C2c1ccc(O)cc1
InChIKey: DNQBSWPNWVXVDO-MDZDMXLPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 610.73, ALogP 7, HBA 7, HBD 1, PSA 91.29, QED 0.15
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CFIJGRZCZVNJQK-RUICNEGMSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Binding affinity to biotinylated-KDM4A (unknown origin) at 300 nM by bio-layer interferometric method
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1615.94
Compound (SMILES): Cn1cc2c3c(c[nH]c3c1=O)CN(c1ccccn1)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: LJLJARSDBHJRGG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 bromodomain 1 to 2 (P24 to P416 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by bromodomain TR-FRET binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 420.49, ALogP 3.12, HBA 6, HBD 1, PSA 88.06, QED 0.55
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc([N+](=O)[O-])cc2)n1
InChIKey: QZQYYIFCMYVDJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 470.92, ALogP 4.33, HBA 9, HBD 1, PSA 105.89, QED 0.4
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1
InChIKey: LCDCVRYMEWMBEV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 518.62, ALogP 4.73, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WCEAINQCXPGEMW-PGLBAVTESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at UT receptor in Sprague-Dawley rat thoracic aortic ring assessed as reduction in URP-induced contraction by measuring pEC50 for human urotensin-2-induced contraction at 3 x 10'-10M pre-incubated for 30 mins before urotensin-2 stimulation (Rvb = 8.16 +/- 0.08 No_unit)
Measurement: EC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 1093.34
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\[C@H](C)/C=C\CCCC(=O)NCCO
InChIKey: DYIIIMYTCWNUID-PGLRJTKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 361.57, ALogP 5.49, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1
InChIKey: VOVZXURTCKPRDQ-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.85, ALogP 3.46, HBA 6, HBD 3, PSA 103.37, QED 0.5
Compound (SMILES): CCCCNc1nc(N)nc2cccc(OCc3ccccc3OC)c12
InChIKey: XSQJOMQUAYIBSO-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 4.01, HBA 6, HBD 2, PSA 82.29, QED 0.6
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C#N)cc5)cnc4cn3)cc2)CC1
InChIKey: HIPFDFQYWKJHND-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.55, ALogP 4.1, HBA 6, HBD 0, PSA 77.53, QED 0.47
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccs1
InChIKey: XZQNOBUSPQZRBM-DOTOQJQBSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Inhibition of human VMAT2 expressed in HEK293 cell membranes assessed as reduction in [3H[-5HT uptake pre-incubated for 10 mins before [3H[-5HT addition and measured after 6 mins
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 427.53, ALogP 2.42, HBA 7, HBD 1, PSA 84.4, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1
InChIKey: APYDYTKMUNMEOK-BJKOFHAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene expression incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 < 0.42 nM (pChEMBL 9.376999855041504)
Descriptors: MW 485.48, ALogP 5.99, HBA 4, HBD 1, PSA 56.15, QED 0.33
Compound (SMILES): Nc1nc(-c2cccnc2)nn1C(=O)c1ccccc1
InChIKey: OTIFHPVRAWSQPU-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr in presence of 0.02% Tween20 surfactant by fluorescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 265.28, ALogP 1.61, HBA 6, HBD 1, PSA 86.69, QED 0.76
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c(F)c1
InChIKey: QBQBMUDNSMUHRR-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human PK-tagged GPR120 long isoform expressed in CHOK1 cells co-expressing EA-tagged beta-arrestin assessed as beta-gal enzyme complex formation after 90 mins by enzyme fragment complementation assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 459.8, ALogP 6.02, HBA 3, HBD 1, PSA 51.46, QED 0.44
Compound (SMILES): CCn1cc(-c2cc(C(=O)OC)[nH]n2)c2ccccc21
InChIKey: INKHICBXNDRPAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 catalytic domain preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 269.3, ALogP 2.84, HBA 4, HBD 1, PSA 59.91, QED 0.74
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(F)ccc31)C2
InChIKey: SUHPRCQYTXOSRF-ODAJSGAPSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 491.55, ALogP 4.88, HBA 7, HBD 1, PSA 93.26, QED 0.4
Compound (SMILES): O=C(CCN(Cc1ccccc1)Cc1ccccc1)NO
InChIKey: GQOYLESXUHXUPQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli using fluor de Lys(R) as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 284.36, ALogP 2.58, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CCCC6)n3)nc2)CC1
InChIKey: UBYXZTIDJPASEM-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by compounds of the present invention was tested by the following method.1. Preparation of kinase reaction buffer I: 5× Reaction Buffer A (Promega; V307A-C) provided in the kit was diluted with a mixture of Milli Q H2O and 0.1M DTT (dithiothreitol) to 4× kinase buffer; then Milli Q H2O was added in a proper proportion, to finally formulate into 1× kinase buffer.Preparation of kinase reaction buffer II: 0.5% DMSO (dimethyl sulfoxide) was added into 1× kinase reaction buffer and uniformly mixed to obtain the title buffer.2. Preparation of kinase solution: 100 ng/μl kinase stock solution was formulated with 1× kinase reaction buffer into kinase solution with the desired concentration for each reaction system.3. Preparation of solution of test compound and LY2835219 as a control:(1) Preparation of Solution of LY2835219 as a Controla. 1 μl of 10 mM standard stock solution was added respectively into 9 μl of kinase reaction buffer I and uniformly mixed; then 90 μl of kinase reaction buffer I was added and uniformly mixed; and then 100 μl of kinase reaction buffer I was added and uniformly mixed, to achieve a final concentration of 50 μM.b. 40 μl of kinase reaction buffer II was added into Well B2-B10 of a 96-well plate; and 50 μl of above-mentioned solution was added into Well B1;c. 10 μl of solution was taken from Well B1, added into Well B2 and uniformly mixed, then 10 μl of dilution was taken from Well B2 and added into Well B3, the serial dilution was continued up to B9, to obtain 5-fold serial dilutions of the reference solution.
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 504.59, ALogP 4.38, HBA 8, HBD 1, PSA 75, QED 0.42
Compound (SMILES): C[C@@](O)(C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CC1CCCC1
InChIKey: QLFMORYXGWIMQM-DRLTZOBCSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Agonist activity at recombinant human EP1 receptor expressed in CHO cells assessed as increase in intracellular calcium level measured at 3 secs time interval by fura-2-AM dye based fluorescence assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.63, ALogP 5.2, HBA 6, HBD 2, PSA 87.49, QED 0.39
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: DBBKLJOYGVTYCR-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 479.92, ALogP 5.28, HBA 5, HBD 2, PSA 100.63, QED 0.33
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(O)cc2)cc1
InChIKey: XWYLEVNGSMGPPA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 360.46, ALogP 4.21, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccccc34)c12
InChIKey: BFPGYGQGGBHUJW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 423.48, ALogP 5.85, HBA 5, HBD 2, PSA 92.62, QED 0.37
Compound (SMILES): CCc1nccn1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: IMQFUBXBYVBNLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 327.79, ALogP 1.63, HBA 5, HBD 1, PSA 95.05, QED 0.84
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCCc4ccccc4)cc3)[nH]c2c1=O
InChIKey: JXEMZKZYSVZRID-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 after 90 mins by liquid scintillation counting method
Measurement: Ki = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 461.52, ALogP 2.62, HBA 6, HBD 3, PSA 121.87, QED 0.31
Compound (SMILES): Fc1cccc(Cc2ccnc3c2CC[C@@H]2CNCCN32)c1
InChIKey: LXJQUSCIXJJMCJ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant 5-HT2A receptor (unknown origin) expressed in HEK293 cells assessed as increase in [3H]-inositol phosphate accumulation by scintillation counting method
Measurement: EC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 297.38, ALogP 2.54, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2cc(F)ccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@H]21
InChIKey: BNMORDXQPYWZBW-FZOAFFARSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 in human whole blood assessed as inhibition of DK-PGD2-induced eosinophils shape change preincubated for 10 mins followed by DK-PGD2 addition measured after 4 mins by flow cytometry
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 534.51, ALogP 5.45, HBA 4, HBD 1, PSA 87.15, QED 0.48
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCC(Oc3ccc(Cl)cc3)CC1)C2
InChIKey: YRWDPUXXVQWYCW-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 cell membranes after 1 hr at 37 degC by microbeta scintillation counting analysis
Measurement: Ki = 1693 nM (pChEMBL 5.769999980926514)
Descriptors: MW 425.96, ALogP 3.78, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): Cc1ccc2[se]c(=O)ccc2c1
InChIKey: VFUFROVJDAIBQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 223.13
Compound (SMILES): CCCc1nc(C)c2c(=O)[nH]c(-c3cc(CC4CC(C(=O)NO)C4)ccc3OCC)nn12
InChIKey: GTHGSJGOJCVXEE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 439.52, ALogP 2.82, HBA 7, HBD 3, PSA 121.61, QED 0.37
Compound (SMILES): CC(C(=O)NCCOc1ccc(S(N)(=O)=O)cc1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: ZALRHFHOXJTXDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 catalytic domain incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 244.4 nM (pChEMBL 6.610000133514404)
Descriptors: MW 442.51, ALogP 3.44, HBA 4, HBD 2, PSA 98.49, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)n2)cn1
InChIKey: PFBAATFKRNWAOG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 503.48, ALogP 3.09, HBA 7, HBD 1, PSA 112.57, QED 0.53
Compound (SMILES): Cc1[nH]c(C(=O)NC/C=C/c2c[nH]c(N)n2)c(Br)c1Br
InChIKey: XRTRMGKJUIMSKZ-NSCUHMNNSA-N
Target: Potassium voltage-gated channel subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22459
Assay: Inhibition of human Kv1.4 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 403.08, ALogP 2.6, HBA 3, HBD 4, PSA 99.59, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)C3(C(=O)NO)CN(C(=O)CC(C)C)C3)cc2)c2ccccc2n1
InChIKey: LZUHYMGQNXWOHQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13443
Assay: Inhibition of ADAM9 (unknown origin)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 540.64, ALogP 2.88, HBA 7, HBD 2, PSA 129.14, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: ONHROWJTVBTUOG-OLDVANGTSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 905.15, ALogP 2.03, HBA 9, HBD 6, PSA 226.66, QED 0.11
Compound (SMILES): O=C(NC[C@@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: PAEBEJVPSADOMC-HSZRJFAPSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLA8
Assay: Antagonist activity at mouse TRPA1 by electrophysiology assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 509.01, ALogP 5.27, HBA 3, HBD 2, PSA 52.57, QED 0.54
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc4ncccc34)c12
InChIKey: KJOTTZZPJSROER-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): CC1=C(CC(=O)NCCCOc2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
InChIKey: ZJFXKNSRBFMHAO-WGOQTCKBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 catalytic domain incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 568.69, ALogP 4.51, HBA 5, HBD 2, PSA 121.55, QED 0.28
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(N4CCC(c5ccccc5)CC4)cc3)cc2[nH]1)C(C)C
InChIKey: WRQXJHSPVKHRCR-KQTWMWABSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.324 nM (pChEMBL 9.489999771118164)
Descriptors: MW 991.25, ALogP 9.99, HBA 10, HBD 4, PSA 181.12, QED 0.09
Compound (SMILES): COc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(/C=C/c4cc(O)cc(O)c4)cc2)=C3c2ccc(O)cc2)c1
InChIKey: DLFNBUWJLCDOOZ-AATRIKPKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ERalpha expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 584.65, ALogP 5.84, HBA 8, HBD 3, PSA 122.52, QED 0.17
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(C(N)=O)c1
InChIKey: SBAITEDLNTYIOE-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of PLAP (unknown origin)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 341.78, ALogP 1.64, HBA 5, HBD 2, PSA 111.38, QED 0.86
Compound (SMILES): CCCCC/C=C\[C@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO
InChIKey: PDGRTYPSRMWVBI-MVYUADCHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 375.6, ALogP 5.88, HBA 2, HBD 2, PSA 49.33, QED 0.26