lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C1NC(c2ccccc2)(c2cccc(-c3cccnc3)c2)C(=O)N1C1CCCCC1
InChIKey: BBOMNCJNDYMIAI-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE1, Cathepsin D, and Cathepsin E enzymes were purchased from R&D Systems (catalog numbers are 931-AS, 1014AS and 1294AS, respectively). The enzymatic inhibition activity assays were determined using the fluorescence resonance energy transfer (FRET) assay. The assays were performed in a 384-well plate format. The recombinant human BACE-1 enzyme (R&D Systems, catalog#931-AS) was diluted to 20 ng/μL in assay buffer (100 mM sodium acetate pH 4.0), 10 point 1:3 serial dilutions of compound in DMSO were preincubated with the enzyme for 15 min at room temperature. The concentration of Cathepsin D was 20 ng/μL, and 1 ng/μL of Cathepsin E was used. CatD and CatE were activated by incubation in assay buffer (0.1 M NaOAc, 0.2 M NaCl, pH 3.5) at room temperature for 30 min. Subsequently, the rhBACE-1 substrate (R&D Systems, catalog# ES004), the Cathepsin D and Cathepsin E substrate (R&D Systems, Catalog # ES001) were added accordingly to final concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.52, ALogP 4.69, HBA 3, HBD 2, PSA 69.08, QED 0.66
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C3CCCCC3)C2=O)cc1
InChIKey: QFSACLHXUZDWGE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory Assay: The cytochrome P450 inhibitory potentials of compounds for human recombinant CYP1A2, CYP2C9, CYP2C19, CYP2D6, and CYP3A were determined using Vivid CYP450 blue screening kits (Invitrogen, USA). All of the procedures were performed according the instruction provided by the manufacturer. Briefly, serials of diluted compounds were incubated the vivid CYP450 reaction systems including CYP450 BACULOSOMES with different recombinant human CYP450 isozymes and the appropriate vivid CYP450 substrates, and rabbit NADPH-P450 reductase, and the regeneration system. Ketoconazole was used as reference CYP450 inhibitor. After 30 minutes incubation at room temperature, the fluorescence was measured with an excitation at 400 nm and an emission at 460 nm using Envision 2104 multi-label Reader (Perkin Elmer, USA).
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 393.49, ALogP 3.65, HBA 4, HBD 2, PSA 74.65, QED 0.81
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
InChIKey: BKCDJTRMYWSXMC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)-mediated incorporation of methyl group from [3H]-SAM into peptide substrate by scintillation proximity assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 329.44, ALogP 2.98, HBA 5, HBD 1, PSA 60.08, QED 0.82
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCN(C)Cc1ccc(Br)cc1N3
InChIKey: JXDYOSVKVSQGJM-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.37, ALogP 5.14, HBA 6, HBD 1, PSA 59.51, QED 0.55
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(-c5cncn5C)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: BXKNUXDLZJPPBO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 503.99, ALogP 6.02, HBA 9, HBD 1, PSA 91.79, QED 0.32
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cc(Cl)c2c(c1)OCCO2
InChIKey: MMWFLIBCIOFXBI-BZUAXINKSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 345.78, ALogP 3.11, HBA 4, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2c(c1)CN(CC(F)(F)F)C2=O
InChIKey: ILEGKQBIIBREPC-BRWVUGGUSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 390.36, ALogP 3.21, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccnc(C2CC2)c1
InChIKey: LASRJNMPYOZRDP-BRWVUGGUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 294.35, ALogP 2.96, HBA 3, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2nccnc2c1
InChIKey: QLOPWQMEFQZFEZ-BRWVUGGUSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 305.34, ALogP 2.63, HBA 4, HBD 2, PSA 75.11, QED 0.58
Compound (SMILES): O=C(NO)C1c2ccccc2-c2ccccc21
InChIKey: LEYJMVDNPXDXSO-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 225.25, ALogP 2.3, HBA 2, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIKey: HORXBWNTEDOVKN-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using trypsin and Ac-peptide as substrates
Measurement: IC50 = 317.67 nM (pChEMBL 6.5)
Descriptors: MW 514.53, ALogP 5.36, HBA 7, HBD 1, PSA 90.14, QED 0.37
Compound (SMILES): O=C(NO)C1[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIKey: LYQRBPKRGYGRBC-ZIAGYGMSSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 253.3, ALogP 2.69, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1
InChIKey: QHCRWOYXPXJUJS-KZNAEPCWSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 349.37, ALogP 3.29, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cccc(-c2ncc(F)cn2)c1
InChIKey: HTJUXGFUOHWOLU-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 349.37, ALogP 3.29, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cnco2)cc1
InChIKey: PYWCXCBMYMFPTR-KZNAEPCWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 320.35, ALogP 3.34, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): Cn1cc([C@H]2[C@H](C(=O)NO)[C@@H]2c2ccccc2)cn1
InChIKey: KKEQSTLHUXMHBH-JHJVBQTASA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 257.29, ALogP 1.42, HBA 4, HBD 2, PSA 67.15, QED 0.65
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: RDSYLVNSMMDBBS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Negative allosteric modulation of rat muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 390.39, ALogP 3.78, HBA 2, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1
InChIKey: GXBAKXRLQAPKEE-QHCPKHFHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Negative allosteric modulation of rat muscarinic acetylcholine receptor M2 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.83, ALogP 4.43, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: MDMLFHGEDDZHNU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator SRC1 peptide recruitment after 1 hr by FRET based LANCE assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 490.61, ALogP 5.02, HBA 6, HBD 1, PSA 93.2, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3Cl)s2)cc1
InChIKey: GRWNPFJXINLSNF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Activity at human RoRc in human Jurkat cells assessed as inhibition of IL-17 promoter
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 559.5, ALogP 6.32, HBA 6, HBD 1, PSA 93.2, QED 0.26
Compound (SMILES): O=c1[nH]c2sccc2c2ccccc12
InChIKey: LQJVOLSLAFIXSV-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His6-tagged/N-terminal PARP10 (809 to 1017 residues) (unknown origin) expressed in Escherichia coli Rosetta2 (DE3)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 201.25, ALogP 2.74, HBA 2, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: IOISINYXKTVMBM-IDVLALEDSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of recombinant JMJD2E (unknown origin) incubated for 15 mins prior to substrate addition by AlphaScreen method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 319.36, ALogP 3.01, HBA 4, HBD 3, PSA 88.24, QED 0.69
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccnc(-c3cc(C(=O)O)ccn3)c2)cc1.O=C(O)C(F)(F)F
InChIKey: RISAYHSKDUNHCU-MCJVGQIASA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant JMJD2C (unknown origin) incubated for 15 mins prior to substrate addition by AlphaScreen method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 374.4, ALogP 2.91, HBA 5, HBD 3, PSA 118.2, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2ccc(O)c(O)c2)CC1
InChIKey: DNVXABBKUHQVDA-CPNJWEJPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 2796.9 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.38, ALogP 2.26, HBA 6, HBD 2, PSA 68.53, QED 0.67
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@H]5F)c4n3)cnc2c1
InChIKey: PPPOUAQYRUUFNJ-WIYYLYMNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.49, ALogP 3.65, HBA 7, HBD 1, PSA 69.91, QED 0.45
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@H]5CCNC[C@@H]5F)c4n3)cnc2c1
InChIKey: PPPOUAQYRUUFNJ-RXVVDRJESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 436.49, ALogP 3.65, HBA 7, HBD 1, PSA 69.91, QED 0.45
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(OC5CCNCC5)c4n3)cnc2c1
InChIKey: RROPCZKHYUPTGO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin)
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 418.5, ALogP 3.71, HBA 7, HBD 1, PSA 69.91, QED 0.46
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@@H]5F)c4n3)cnc2c1
InChIKey: PPPOUAQYRUUFNJ-GHTZIAJQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 436.49, ALogP 3.65, HBA 7, HBD 1, PSA 69.91, QED 0.45
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCCC(C)C)C3=O)[C@@H](C)CC[C@@]12C
InChIKey: ACOQUBGHQYPJFN-NZZVAQPWSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 413.6, ALogP 5.66, HBA 4, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): COc1cc2nc(C)oc2c(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]23)c1O
InChIKey: ATQVAIUSAHRLDF-KSVBPBMVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 383.53, ALogP 6.19, HBA 4, HBD 1, PSA 55.49, QED 0.64
Compound (SMILES): COC(=O)c1cc(O)c(O)c(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]23)c1
InChIKey: VXQUGYOYJDITTO-KNSMUJDWSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 372.51, ALogP 5.23, HBA 4, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C3CCCCC3)C2=O)cc1
InChIKey: QFSACLHXUZDWGE-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm IV) expression and purification was performed following the published protocols (Istvan E S and Goldberg D E, 2005). The final purified protein was activated by diluting the protein to 0.3 mg/mL in activating buffer (0.1 M citrate pH 4.5, 0.1% Tween-20, 50 mM dithiothreitol) and incubated at room temperature for 40 min, then the activated enzyme was diluted in assay buffer (50 mM sodium acetate pH 4.7, 0.01% Tween-20). The enzymatic inhibition reaction was performed in 384 well plates with a total volume of 20 μl. 10 μl of diluted PM-2 or PM-4 enzyme was added to the 384-well plate except blank wells (blank wells add 10 μL of assay buffer) and 20 nL of serials of diluted 1000× compounds were added to the wells with 520 Echo® Liquid Handling System (Labcyte Inc.). 10 μL PM-2 peptide substrate (AnaSpec, Cat#, 62050) with assay buffer was then added to final concentration of 20 μM to start the reaction.
Measurement: IC50 = 3.96 nM (pChEMBL 8.399999618530273)
Descriptors: MW 393.49, ALogP 3.65, HBA 4, HBD 2, PSA 74.65, QED 0.81
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
InChIKey: BKCDJTRMYWSXMC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)-mediated incorporation of methyl group from [3H]-SAM into peptide substrate by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 329.44, ALogP 2.98, HBA 5, HBD 1, PSA 60.08, QED 0.82
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCN(C)Cc1ccc(Br)cc1N3
InChIKey: JXDYOSVKVSQGJM-UHFFFAOYSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.37, ALogP 5.14, HBA 6, HBD 1, PSA 59.51, QED 0.55
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(-c5cncn5C)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: BXKNUXDLZJPPBO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.99, ALogP 6.02, HBA 9, HBD 1, PSA 91.79, QED 0.32
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cc(Cl)c2c(c1)OCCO2
InChIKey: MMWFLIBCIOFXBI-BZUAXINKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 345.78, ALogP 3.11, HBA 4, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2c(c1)CN(CC(F)(F)F)C2=O
InChIKey: ILEGKQBIIBREPC-BRWVUGGUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 390.36, ALogP 3.21, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2nccnc2c1
InChIKey: QLOPWQMEFQZFEZ-BRWVUGGUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 305.34, ALogP 2.63, HBA 4, HBD 2, PSA 75.11, QED 0.58
Compound (SMILES): O=C(NO)C1c2ccccc2-c2ccccc21
InChIKey: LEYJMVDNPXDXSO-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system using Ac-Arg-Gly-Lys(Ac) as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 225.25, ALogP 2.3, HBA 2, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIKey: HORXBWNTEDOVKN-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged/C-terminal His-tagged human HDAC4 (627 to 1084 residues) expressed in Sf9 insect cells using Boc-Lys(Tfa)-AMC as fluorogenic substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 514.53, ALogP 5.36, HBA 7, HBD 1, PSA 90.14, QED 0.37
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1
InChIKey: QHCRWOYXPXJUJS-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 349.37, ALogP 3.29, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cnco2)cc1
InChIKey: PYWCXCBMYMFPTR-KZNAEPCWSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 320.35, ALogP 3.34, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): Cn1cc([C@H]2[C@H](C(=O)NO)[C@@H]2c2ccccc2)cn1
InChIKey: KKEQSTLHUXMHBH-JHJVBQTASA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 257.29, ALogP 1.42, HBA 4, HBD 2, PSA 67.15, QED 0.65
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: RDSYLVNSMMDBBS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 390.39, ALogP 3.78, HBA 2, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1
InChIKey: GXBAKXRLQAPKEE-QHCPKHFHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Negative allosteric modulation of rat muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.83, ALogP 4.43, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: MDMLFHGEDDZHNU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator SRC1 peptide recruitment after 1 hr by dual FRET based LANCE assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 490.61, ALogP 5.02, HBA 6, HBD 1, PSA 93.2, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3Cl)s2)cc1
InChIKey: GRWNPFJXINLSNF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 559.5, ALogP 6.32, HBA 6, HBD 1, PSA 93.2, QED 0.26
Compound (SMILES): O=c1[nH]c2sccc2c2ccccc12
InChIKey: LQJVOLSLAFIXSV-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of TEV cleavage site fused N-terminal 6His-tagged PARP15 (482 to 678 residues) (unknown origin) expressed in Escherichia coli Rosetta2 (DE3)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 201.25, ALogP 2.74, HBA 2, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: IOISINYXKTVMBM-IDVLALEDSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant JMJD2C (unknown origin) incubated for 15 mins prior to substrate addition by AlphaScreen method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.36, ALogP 3.01, HBA 4, HBD 3, PSA 88.24, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2ccc(O)c(O)c2)CC1
InChIKey: DNVXABBKUHQVDA-CPNJWEJPSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  15050 nM (pChEMBL 4.822000026702881)
Descriptors: MW 327.38, ALogP 2.26, HBA 6, HBD 2, PSA 68.53, QED 0.67
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@H]5CCNC[C@@H]5F)c4n3)cnc2c1
InChIKey: PPPOUAQYRUUFNJ-RXVVDRJESA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-induced PDGFRbeta phosphorylation in mouse NIH3T3 cells incubated for 1 hr prior to PDGF induction measured after 15 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 436.49, ALogP 3.65, HBA 7, HBD 1, PSA 69.91, QED 0.45
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(OC5CCNCC5)c4n3)cnc2c1
InChIKey: RROPCZKHYUPTGO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.5, ALogP 3.71, HBA 7, HBD 1, PSA 69.91, QED 0.46
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@@H]5F)c4n3)cnc2c1
InChIKey: PPPOUAQYRUUFNJ-GHTZIAJQSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-induced PDGFRbeta phosphorylation in mouse NIH3T3 cells incubated for 1 hr prior to PDGF induction measured after 15 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 436.49, ALogP 3.65, HBA 7, HBD 1, PSA 69.91, QED 0.45
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCCC(C)C)C3=O)[C@@H](C)CC[C@@]12C
InChIKey: ACOQUBGHQYPJFN-NZZVAQPWSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 413.6, ALogP 5.66, HBA 4, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): COc1cc2nc(C)oc2c(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]23)c1O
InChIKey: ATQVAIUSAHRLDF-KSVBPBMVSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 383.53, ALogP 6.19, HBA 4, HBD 1, PSA 55.49, QED 0.64
Compound (SMILES): COC(=O)c1cc(O)c(O)c(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]23)c1
InChIKey: VXQUGYOYJDITTO-KNSMUJDWSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 372.51, ALogP 5.23, HBA 4, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
InChIKey: BKCDJTRMYWSXMC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using biotinylated-histone H3(1-21) peptide as substrate after 3 hrs by AlphaLISA assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 329.44, ALogP 2.98, HBA 5, HBD 1, PSA 60.08, QED 0.82
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCN(C)Cc1ccc(Br)cc1N3
InChIKey: JXDYOSVKVSQGJM-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.37, ALogP 5.14, HBA 6, HBD 1, PSA 59.51, QED 0.55
Compound (SMILES): O=C(NO)C1c2ccccc2-c2ccccc21
InChIKey: LEYJMVDNPXDXSO-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 catalytic domain (648 to 1057 residues) (unknown origin) using Boc-Lys-TFA as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 225.25, ALogP 2.3, HBA 2, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIKey: HORXBWNTEDOVKN-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 514.53, ALogP 5.36, HBA 7, HBD 1, PSA 90.14, QED 0.37
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1
InChIKey: QHCRWOYXPXJUJS-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6-1 cells using Lys-TFA as substrate
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 349.37, ALogP 3.29, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cnco2)cc1
InChIKey: PYWCXCBMYMFPTR-KZNAEPCWSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 320.35, ALogP 3.34, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1
InChIKey: GXBAKXRLQAPKEE-QHCPKHFHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M4 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.83, ALogP 4.43, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3Cl)s2)cc1
InChIKey: GRWNPFJXINLSNF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant N-terminally 6xHis-tagged RORgamma ligand binding domain (unknown origin) expressed in Escherichia coli incubated for 1 hr by FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 559.5, ALogP 6.32, HBA 6, HBD 1, PSA 93.2, QED 0.26
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@H]5F)c4n3)cnc2c1
InChIKey: PPPOUAQYRUUFNJ-WIYYLYMNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.49, ALogP 3.65, HBA 7, HBD 1, PSA 69.91, QED 0.45
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCCC(C)C)C3=O)[C@@H](C)CC[C@@]12C
InChIKey: ACOQUBGHQYPJFN-NZZVAQPWSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.6, ALogP 5.66, HBA 4, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): COc1cc2nc(C)oc2c(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]23)c1O
InChIKey: ATQVAIUSAHRLDF-KSVBPBMVSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 383.53, ALogP 6.19, HBA 4, HBD 1, PSA 55.49, QED 0.64
Compound (SMILES): COC(=O)c1cc(O)c(O)c(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]23)c1
InChIKey: VXQUGYOYJDITTO-KNSMUJDWSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 372.51, ALogP 5.23, HBA 4, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
InChIKey: BKCDJTRMYWSXMC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 329.44, ALogP 2.98, HBA 5, HBD 1, PSA 60.08, QED 0.82
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCN(C)Cc1ccc(Br)cc1N3
InChIKey: JXDYOSVKVSQGJM-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.37, ALogP 5.14, HBA 6, HBD 1, PSA 59.51, QED 0.55
Compound (SMILES): O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIKey: HORXBWNTEDOVKN-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc-Lys-(Tfa)-AMC as substrate
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 514.53, ALogP 5.36, HBA 7, HBD 1, PSA 90.14, QED 0.37
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1
InChIKey: QHCRWOYXPXJUJS-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Binding affinity to HDAC4 catalytic domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 349.37, ALogP 3.29, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cnco2)cc1
InChIKey: PYWCXCBMYMFPTR-KZNAEPCWSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 320.35, ALogP 3.34, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1
InChIKey: GXBAKXRLQAPKEE-QHCPKHFHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M3 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.83, ALogP 4.43, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3Cl)s2)cc1
InChIKey: GRWNPFJXINLSNF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammaT (unknown origin) by Jurkat cell based luciferase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 559.5, ALogP 6.32, HBA 6, HBD 1, PSA 93.2, QED 0.26
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCCC(C)C)C3=O)[C@@H](C)CC[C@@]12C
InChIKey: ACOQUBGHQYPJFN-NZZVAQPWSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant aurora kinase B (unknown origin) using tetra(LRRWSLG) as substrate assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 413.6, ALogP 5.66, HBA 4, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): COc1cc2nc(C)oc2c(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]23)c1O
InChIKey: ATQVAIUSAHRLDF-KSVBPBMVSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant aurora kinase B (unknown origin) using tetra(LRRWSLG) as substrate assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.53, ALogP 6.19, HBA 4, HBD 1, PSA 55.49, QED 0.64
Compound (SMILES): COC(=O)c1cc(O)c(O)c(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]23)c1
InChIKey: VXQUGYOYJDITTO-KNSMUJDWSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant aurora kinase B (unknown origin) using tetra(LRRWSLG) as substrate assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 372.51, ALogP 5.23, HBA 4, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
InChIKey: BKCDJTRMYWSXMC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 329.44, ALogP 2.98, HBA 5, HBD 1, PSA 60.08, QED 0.82
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCN(C)Cc1ccc(Br)cc1N3
InChIKey: JXDYOSVKVSQGJM-UHFFFAOYSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.37, ALogP 5.14, HBA 6, HBD 1, PSA 59.51, QED 0.55
Compound (SMILES): O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIKey: HORXBWNTEDOVKN-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) using Boc-Lys-(Tfa)-AMC as substrate
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 514.53, ALogP 5.36, HBA 7, HBD 1, PSA 90.14, QED 0.37
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1
InChIKey: QHCRWOYXPXJUJS-KZNAEPCWSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 catalytic domain (unknown origin) using Boc-Lys(TFA)-AMC as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 349.37, ALogP 3.29, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cnco2)cc1
InChIKey: PYWCXCBMYMFPTR-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 320.35, ALogP 3.34, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1
InChIKey: GXBAKXRLQAPKEE-QHCPKHFHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M2 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.83, ALogP 4.43, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3Cl)s2)cc1
InChIKey: GRWNPFJXINLSNF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at recombinant N-terminally GST-tagged RORbeta ligand binding domain (unknown origin) expressed in Escherichia coli incubated for 1 hr by FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 559.5, ALogP 6.32, HBA 6, HBD 1, PSA 93.2, QED 0.26
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@H]5F)c4n3)cnc2c1
InChIKey: PPPOUAQYRUUFNJ-WIYYLYMNSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin)
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 436.49, ALogP 3.65, HBA 7, HBD 1, PSA 69.91, QED 0.45
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCCC(C)C)C3=O)[C@@H](C)CC[C@@]12C
InChIKey: ACOQUBGHQYPJFN-NZZVAQPWSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of recombinant ARK5 (unknown origin) assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.6, ALogP 5.66, HBA 4, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): COc1cc2nc(C)oc2c(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]23)c1O
InChIKey: ATQVAIUSAHRLDF-KSVBPBMVSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of recombinant ARK5 (unknown origin) assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.53, ALogP 6.19, HBA 4, HBD 1, PSA 55.49, QED 0.64
Compound (SMILES): COC(=O)c1cc(O)c(O)c(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]23)c1
InChIKey: VXQUGYOYJDITTO-KNSMUJDWSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of recombinant ARK5 (unknown origin) assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 372.51, ALogP 5.23, HBA 4, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
InChIKey: BKCDJTRMYWSXMC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 329.44, ALogP 2.98, HBA 5, HBD 1, PSA 60.08, QED 0.82
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCN(C)Cc1ccc(Br)cc1N3
InChIKey: JXDYOSVKVSQGJM-UHFFFAOYSA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.37, ALogP 5.14, HBA 6, HBD 1, PSA 59.51, QED 0.55
Compound (SMILES): O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIKey: HORXBWNTEDOVKN-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using trifluoroacetyl lysine as substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 514.53, ALogP 5.36, HBA 7, HBD 1, PSA 90.14, QED 0.37
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1
InChIKey: QHCRWOYXPXJUJS-KZNAEPCWSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 catalytic domain (unknown origin) using Boc-Lys(TFA)-AMC as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.37, ALogP 3.29, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cnco2)cc1
InChIKey: PYWCXCBMYMFPTR-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6-1 cells using Lys-TFA as substrate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 320.35, ALogP 3.34, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1
InChIKey: GXBAKXRLQAPKEE-QHCPKHFHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.83, ALogP 4.43, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3Cl)s2)cc1
InChIKey: GRWNPFJXINLSNF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at recombinant N-terminally GST-tagged RORbeta ligand binding domain (unknown origin) expressed in Escherichia coli incubated for 1 hr by FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 559.5, ALogP 6.32, HBA 6, HBD 1, PSA 93.2, QED 0.26
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@H]5F)c4n3)cnc2c1
InChIKey: PPPOUAQYRUUFNJ-WIYYLYMNSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 436.49, ALogP 3.65, HBA 7, HBD 1, PSA 69.91, QED 0.45
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCCC(C)C)C3=O)[C@@H](C)CC[C@@]12C
InChIKey: ACOQUBGHQYPJFN-NZZVAQPWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 413.6, ALogP 5.66, HBA 4, HBD 2, PSA 66.4, QED 0.44