lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1C(C)C
InChIKey: HCWOWZJNPLCQNU-CCNCKIRNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 808.84, ALogP 4.2, HBA 11, HBD 6, PSA 268.18, QED 0.03
Compound (SMILES): CCCNc1ccc2ncc(-c3ccc(OC)c(OC)c3)n2n1
InChIKey: ILZNHZLGQSARHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 312.37, ALogP 3.24, HBA 6, HBD 1, PSA 60.68, QED 0.76
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(-c3cccc(F)c3)cnc21
InChIKey: AOEGPLZHTLPXRP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 419.46, ALogP 2.87, HBA 6, HBD 1, PSA 77.12, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)[O-])c2noc(-c3cc(CC(C)C)on3)c2C2CC2)c(Cl)c1.[Na+]
InChIKey: FHJCYWJDALOENT-LMOVPXPDSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgamma LBD transcriptional activity expressed in CHOK1 cells after 2 days by luciferase reporter gene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 500, ALogP 6.34, HBA 6, HBD 2, PSA 118.46, QED 0.32
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccc(C(F)(F)F)cc4)cc3F)c2cc1OC
InChIKey: IAMUWKAMSDMFTO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 63.45 nM (pChEMBL 7.199999809265137)
Descriptors: MW 579.53, ALogP 5.85, HBA 7, HBD 2, PSA 115.85, QED 0.25
Compound (SMILES): N#CN1CCC(NC(=O)c2ccc(N3CCC(c4ccncc4)CC3)nc2)C1
InChIKey: DUFRQWNYGNGNMH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 376.46, ALogP 2.15, HBA 6, HBD 1, PSA 85.15, QED 0.82
Compound (SMILES): CCOC(=O)C(C)(C)Oc1cc(/C=C/[N+](=O)[O-])ccc1OC(F)F
InChIKey: LUWXKTRSQRDQHB-BQYQJAHWSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.3, ALogP 3.26, HBA 6, HBD 0, PSA 87.9, QED 0.41
Compound (SMILES): CCC1(C#N)CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1
InChIKey: FCDLWXCYNMVFPH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.45, ALogP 1.91, HBA 6, HBD 1, PSA 107.67, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(C(=O)O)c(NC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)c1
InChIKey: RKTKRMZCFXXHDF-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 579.83, ALogP 7.39, HBA 4, HBD 4, PSA 124.18, QED 0.17
Compound (SMILES): N#Cc1c[nH]c2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIKey: BFLFEMVGTZKRNG-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed in baculovirus expression system using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 456.9, ALogP 3.62, HBA 8, HBD 1, PSA 107.9, QED 0.44
Compound (SMILES): CNC1CCN(c2ncc(N3CCN(c4ccn5cc(-c6cc(Cl)c(OC)cc6OC)nc5c4)CC3)cn2)C1
InChIKey: CPPAZACHGGMPKN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 6.81 nM (pChEMBL 8.170000076293945)
Descriptors: MW 549.08, ALogP 3.59, HBA 10, HBD 1, PSA 83.29, QED 0.37
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(c3nnc(-c4ccc(Br)cc4)o3)CCCC(C)(C)[C@@H]1CC2=O
InChIKey: NFTJKQBPBCXIEB-CCLHPLFOSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 525.44, ALogP 6.73, HBA 6, HBD 2, PSA 96.45, QED 0.37
Compound (SMILES): COc1cc(O)c(Cl)c(C)c1-c1cc(O)c(Cl)c2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3(C)C
InChIKey: OQDPQNIEZGGSQN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full length C-terminal His-tagged PARP1 expressed in Sf9 insect cells preincubated for 15 mins followed by NAD+ addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 541.38, ALogP 6.53, HBA 7, HBD 5, PSA 127.45, QED 0.2
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: JVCNJUKRETZOEH-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 380.52, ALogP 4.54, HBA 5, HBD 1, PSA 50.16, QED 0.71
Compound (SMILES): COc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)c(OC)c1
InChIKey: JWAXLFLQTHQYBE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome production using L-DOPA as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.41, ALogP 2.8, HBA 4, HBD 0, PSA 42.01, QED 0.82
Compound (SMILES): COCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: NAGHPXVIWRQPIX-BLZQOCCISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in CHO-K1 cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 475.67, ALogP 5.36, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): Nc1n[nH]c2ccc(C(=O)Nc3ccccc3)cc12
InChIKey: MJYTUKNGNNQAAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 252.28, ALogP 2.4, HBA 3, HBD 3, PSA 83.8, QED 0.65
Compound (SMILES): COc1ccc(-c2c(Nc3ccc(Cl)cn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: XWVNMUVVKZMAQI-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 519.99, ALogP 6.82, HBA 6, HBD 2, PSA 84.31, QED 0.25
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccc(C(=O)NS(C)(=O)=O)cc3)C2)ccc1C(=O)O
InChIKey: FNNXQQLLUVZGPH-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 523.61, ALogP 3.5, HBA 6, HBD 2, PSA 125.78, QED 0.51
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)c2cc(Cl)ccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: AEEYPCOKQVHXJD-WVFSVQOHSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 683.46, ALogP 4, HBA 6, HBD 4, PSA 142.7, QED 0.19
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccc2Br)c1)c1cnco1
InChIKey: BBIMVOFLPYQWFY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Negative allosteric modulation of PAR1 in human EAhy926 cells assessed as reduction in TFLLRN-NH2-induced intracellular calcium mobilization incubated for 15 mins followed by TFLLRN-NH2 addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 386.21, ALogP 3.94, HBA 4, HBD 2, PSA 84.23, QED 0.71
Compound (SMILES): CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
InChIKey: UHDOJINBFLDQJM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as reduction in EGF-stimulated EGFR autophosphorylation preincuabted for 90 mins followed by EGF-stimulation by sandwich-ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.57, ALogP 3.93, HBA 9, HBD 2, PSA 114.3, QED 0.45
Compound (SMILES): Cc1nc2cccc(-c3cc4c(s3)CNC4=O)c2nc1NC(C)(C)C
InChIKey: CPZFYPWVXHFNAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as reduction in phosphorylation of biotinylated-BAD peptide at Serine 112 residue preincubated for 30 mins followed by substrate addition for 1 hr by HTRF assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 352.46, ALogP 4.12, HBA 5, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): Cc1nnn(CCC(=O)NC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)n1
InChIKey: MHUGJOJDBDOVIH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.92, ALogP 1.91, HBA 9, HBD 2, PSA 135.24, QED 0.5
Compound (SMILES): CC1CCc2cc(F)cc3c(O)c(C(=O)NCCc4cccnc4)c(=O)n1c23
InChIKey: GXOQQRMUHYNEDF-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK cells assessed as induction of MCP1 by ELISA
Measurement: EC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 381.41, ALogP 2.72, HBA 5, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BHNIOJATSBVUJA-JLTYIDRDSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 3401.76
Compound (SMILES): N#CC1(c2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nn3)cc2)CC1
InChIKey: NMYPMCFXTDBCSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 381.44, ALogP 3.23, HBA 5, HBD 2, PSA 104.69, QED 0.72
Compound (SMILES): CN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: XTNNORMRVRBNIN-JXAWBTAJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 568.9 nM (pChEMBL 6.25)
Descriptors: MW 330.37, ALogP 1.13, HBA 5, HBD 2, PSA 104.86, QED 0.82
Compound (SMILES): O=C(Nc1nc2cc(-c3ccoc3)ccn2n1)c1cccc(Cl)c1
InChIKey: UVTKQJNITKVMNF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.75, ALogP 3.9, HBA 5, HBD 1, PSA 72.43, QED 0.61
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NC[C@H](C)c3ccc(N4CCNCC4)cc3)sc2n1.Cl
InChIKey: RSMDWFFQEOQABE-UQKRIMTDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.56, ALogP 3.13, HBA 6, HBD 3, PSA 83.28, QED 0.6
Compound (SMILES): COc1ccc(F)cc1C1CC1CN(C)CCCSc1nnc(-c2ccccc2)n1C.Cl
InChIKey: WPBGQWOUJGQJTR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 323.6 nM (pChEMBL 6.489999771118164)
Descriptors: MW 440.59, ALogP 4.85, HBA 6, HBD 0, PSA 43.18, QED 0.33
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCCCCCC(=O)NO
InChIKey: BBFKONWWIAFKEJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 470.6, ALogP 3.7, HBA 7, HBD 3, PSA 107.55, QED 0.26
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4cn[nH]c4)cnc23)cs1
InChIKey: SCSWHVITIPKUAU-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full-length recombinant human GST-tagged MARK3 expressed in baculovirus expression system using biotinylated-Cdc25C peptide substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 392.37, ALogP 3.14, HBA 6, HBD 2, PSA 87.97, QED 0.56
Compound (SMILES): N#CC1CCN(c2ccc(OCc3ccccc3)c(C(=O)Nc3ccnnc3)c2)CC1
InChIKey: ZPZSBZQIZOWSPG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant 6His-Tev-tagged LRRK2 (1326 to 2527) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-RLGRDKYKTLRQIRQGNTKQR-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.48, ALogP 4.05, HBA 6, HBD 1, PSA 91.14, QED 0.66
Compound (SMILES): Cc1ccc2c(Cn3cnc(F)c3)ccc(OC(=O)OC(C)(C)C)c2n1
InChIKey: RUNALVUNQDLSEL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 357.39, ALogP 4.24, HBA 6, HBD 0, PSA 66.24, QED 0.52
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(NCC4CCOCC4)nc13)C(=O)N2C
InChIKey: CFEZYWWEAAFYGB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 503.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 482.56, ALogP 3.47, HBA 7, HBD 2, PSA 109.86, QED 0.53
Compound (SMILES): Cc1c(C)c2ccc(OCCCCCN3CCc4ccccc4C3)cc2oc1=O
InChIKey: AORLPWHDMMBIES-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 391.51, ALogP 5.02, HBA 4, HBD 0, PSA 42.68, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: FFLIQMIJGLPYTQ-PYYWKPCNSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2166.63
Compound (SMILES): CC(=O)NCCN(Cc1ccc(F)cc1)C(=O)c1nn(C)c2c1COc1ccc(Br)cc1-2
InChIKey: MBUVEDUVACBNMA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD (193 to 472 residues) using biotinylated SRC-1 peptide as substrate incubated for 1 hrs by HTRF assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 501.36, ALogP 3.66, HBA 5, HBD 1, PSA 76.46, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2cccc(OCCCCCCN3CCCCC3)c2)cc1
InChIKey: ANGIQLVQLYCAED-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant full length H3R expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 337.51, ALogP 5.78, HBA 2, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](/C=C/C(=O)N1C(=O)C=C(OC)[C@H]1Cc1ccccc1)Cc1ccccc1)N(C)C
InChIKey: YUJAVMJKRUKNMF-FCSBQWRTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 744.97, ALogP 5.25, HBA 8, HBD 2, PSA 134.35, QED 0.14
Compound (SMILES): C#CCOc1ccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: JLWBKVGGJRNENA-DEDYPNTBSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2942 nM (pChEMBL 5.53000020980835)
Descriptors: MW 358.42, ALogP 1.97, HBA 5, HBD 1, PSA 90.98, QED 0.61
Compound (SMILES): C=CCCN1C(=O)[C@@H](C)N(C2CCCC2)c2nc(Nc3ccc(C(=O)N4CCC(O)CC4)cc3OC)ccc21
InChIKey: YOMOCJAVBIHVID-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Bio-JQ1 from recombinant human His6 tagged BRD4 bromodomain 1 by alphascreen assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 533.67, ALogP 4.49, HBA 7, HBD 2, PSA 98.24, QED 0.48
Compound (SMILES): CC(=O)c1cccc(-c2cnc3ccc(Cc4ccccc4)nn23)c1
InChIKey: IPWOWVJEJFUPPS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 3972 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.39, ALogP 4.19, HBA 4, HBD 0, PSA 47.26, QED 0.53
Compound (SMILES): CCCCCCCCCCNCC(F)(P(=O)(O)O)P(=O)(O)O
InChIKey: BSHZCZOWQQCJDA-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS using DMAPP as substrate incubated for 30 mins measured by scintillation counting
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 363.3, ALogP 2.7, HBA 3, HBD 5, PSA 127.09, QED 0.25
Compound (SMILES): N#Cc1ccnc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)c1
InChIKey: CVNQZXBXTCHSJG-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 406.37, ALogP 2.15, HBA 6, HBD 3, PSA 117.93, QED 0.7
Compound (SMILES): C[C@@H]1C(=O)N/C(=C\c2ccccc2)c2nc3c(O)cccc3c(=O)n21
InChIKey: JKOZPSNPSQBQCF-UXEDPAHQSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of recombinant GAL4-fused human LXRalpha LBD (163 to 447 residues) expressed in human L02 cells measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 333.35, ALogP 2.29, HBA 5, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): O=C(NCCc1ccncc1)c1nccc(-c2ccccc2)n1
InChIKey: SZSYZLLIBAZPKZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in hypoxia-induced human HCCLM3 cells co-transfected with luciferase reporter plasmid containing five copies of HREs and pRL-SV40 plasmid encoding Renilla luciferase incubated with compound under normoxia for 1 hr followed by hypoxia induction and measured after 24 hrs by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 10040 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 2.51, HBA 4, HBD 1, PSA 67.77, QED 0.79
Compound (SMILES): COc1ccc(-c2cccc(Nc3cc(=O)n(O)c(=O)n3C)c2)c(OC)c1
InChIKey: MZRNYYBXGJIEKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.38, ALogP 2.21, HBA 8, HBD 2, PSA 94.72, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccnc3cc(C(F)(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: QNGPSQQSNGYFCC-HIFRSBDPSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 512.46, ALogP 4.37, HBA 6, HBD 0, PSA 67.15, QED 0.48
Compound (SMILES): CC(C)CN1CCC(NC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)CC1
InChIKey: SFRSQEVTJXTTHI-XUTJKUGGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1-JH1/JH2 domain (574 to 1154 residues) (unknown origin) pre-incubated before NH2-KGGEEEEYFELVKK-CO2 substrate addition and measured after 90 mins by MS analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 475.64, ALogP 4.34, HBA 6, HBD 2, PSA 102.63, QED 0.53
Compound (SMILES): Cc1c(Cc2ccccc2)nnc2c1CCNCC2
InChIKey: ZHEOCJPWYJUTTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 253.35, ALogP 2.06, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): C=CC(=O)N1CCN(c2nnc(-c3ccccc3Cl)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIKey: UAZUYPJAHGAJEQ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by measuring the disruption between GDP-bound recombinant His-tagged KRAS G12C/C118A (1 to 169 residues) and Ras binding domain of GST-tagged c-RAF (1 to 149 residues) preincubated for 5 mins followed by SOS1 and GTP addition and further incubated for 30 mins by AlphaLISA assay
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 523.4, ALogP 5.95, HBA 5, HBD 1, PSA 69.56, QED 0.34
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)NCc1ccncn1
InChIKey: XHEHMUXXWMJRHL-XCVCLJGOSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 341.28, ALogP 1.02, HBA 8, HBD 3, PSA 162.27, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(Cl)c1)Oc1cc(Cl)cc(Cl)c1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIKey: MCCRWGAOZGFUCT-GSDHBNRESA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic and PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 736.95, ALogP 6.52, HBA 5, HBD 3, PSA 113.6, QED 0.13
Compound (SMILES): O=C(CCc1csc(CCc2cccs2)n1)NO
InChIKey: WOEAVYYCTWSKCH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 33.77 nM (pChEMBL 7.46999979019165)
Descriptors: MW 282.39, ALogP 2.43, HBA 5, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): C[C@H]1CCCOc2ccccc2C(=O)Nc2cccc(n2)-c2nncn21
InChIKey: LZTAURWQYWWPLU-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate pre-incubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 349.39, ALogP 3.33, HBA 6, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ncccc2C)nc2ccc(CCCO)cc21
InChIKey: JWMCJEAICHMDTE-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 401.51, ALogP 3.97, HBA 5, HBD 2, PSA 71.17, QED 0.49
Compound (SMILES): Cl.O=S(=O)(/C=C/c1ccccn1)c1ccc(OCCCN2CCOCC2)cc1
InChIKey: MBEIGLZYGYMCBX-WWIHJBQESA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 7978 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.49, ALogP 2.63, HBA 6, HBD 0, PSA 68.73, QED 0.65
Compound (SMILES): C[C@@H]1O[C@H](CNS(=O)(=O)c2cc(Cl)c(Cl)s2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: JLRYFCXQFGQHFU-KQCZLNONSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 392.28, ALogP 0.2, HBA 7, HBD 4, PSA 116.09, QED 0.58
Compound (SMILES): CCCC[C@@H](C(=O)N1CCN([C@@H](CCC(N)=O)C(N)=O)C(=O)[C@@H]1C)N1CCN[C@@H](CC(C)C)C1=O
InChIKey: WRTHYDNQBKGXRB-VJANTYMQSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to p300 CH1 domain (unknown origin) by tryptophan fluorescence assay
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 494.64, ALogP -0.43, HBA 6, HBD 3, PSA 159.14, QED 0.33
Compound (SMILES): CC(C)(C)Oc1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: MAYGEFZADXBJTC-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.55, ALogP 2.62, HBA 7, HBD 1, PSA 103.53, QED 0.82
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)nc2[nH]ccc12
InChIKey: HUGRUEGVTPBREF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 461.51, ALogP 4.1, HBA 7, HBD 4, PSA 97.97, QED 0.32
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)NCCCNCCNCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: KVFYASGAAUBFSE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AchE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 557.7, ALogP 3.66, HBA 8, HBD 5, PSA 128.52, QED 0.12
Compound (SMILES): COc1ccc(OC2CCN(c3nc4c(nc3NC(C)C)CN(C(=O)N(C)C)CC4)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: IJFDASRNVVOZJN-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 486.59, ALogP 3.53, HBA 7, HBD 1, PSA 83.06, QED 0.67
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: PNJJZUVMEXMBBP-OYCCYZGBSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2350.74
Compound (SMILES): O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: BSPHEVSCMJTKAV-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome production using L-DOPA as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.25, ALogP 4.09, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): COc1ncccc1C(=O)Nc1cnc(C)nc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: WPZXKSWSISFJCB-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 455.47, ALogP 3.77, HBA 7, HBD 1, PSA 89.47, QED 0.61
Compound (SMILES): Cc1cc(CN2CC(=O)N(c3cnn(Cc4c(C)noc4C)c3)C2=O)n(C)n1
InChIKey: OFZGBITWRBELBF-UHFFFAOYSA-N
Target: Taste receptor type 2 member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYW2
Assay: Antagonist activity at recombinant human TAS2R8 stably expressed in cells co-expressing Galpha16gust44 assessed as inhibition of andrographolide-induced intracellular calcium level measured for 100 secs by fluo-4 dye based FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.41, ALogP 1.55, HBA 8, HBD 0, PSA 102.29, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)c2ccc(N3CCCCC3=O)cc2)c(C(=O)Nc2cccc(F)c2)c1
InChIKey: PUFNFHHLLDPUQV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2222 as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 461.49, ALogP 4.86, HBA 4, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): COc1ccc(-c2c(CO)n(Cc3ccc(F)cc3F)c3ccc(OC(F)(F)F)cc23)cn1
InChIKey: VLPIFSMKLNKZPM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 464.39, ALogP 5.43, HBA 5, HBD 1, PSA 56.51, QED 0.39
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2cccnc12
InChIKey: SHRDEFRLGALLPR-DFYNNNJYSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cells assessed as reduction in virus induced cell death after 5 days by CCK-8 assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.46, ALogP 4.01, HBA 6, HBD 3, PSA 116.68, QED 0.45
Compound (SMILES): COC(=O)C[S@+]([O-])c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: ULGOGZCXNCXQOQ-OKXSDPAFSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 462.96, ALogP 2.88, HBA 6, HBD 2, PSA 103.62, QED 0.41
Compound (SMILES): COc1cc(C2c3c(cc(OC)c(O)c3OC)CC(CO)C2COC2OCC(O)C(O)C2O)cc(OC)c1O
InChIKey: GWDZRGQRNHELQM-UHFFFAOYSA-N
Target: Synaptojanin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15056
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 552.57, ALogP 0.5, HBA 12, HBD 6, PSA 176.76, QED 0.25
Compound (SMILES): Cn1nc(O)c(C(=O)O)c1CNc1ccccc1
InChIKey: YXURSAIUJSPFDO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum recombinant N-terminal His6-tagged DHODH (159-569 residues) expressed in Escherichia coli BL21(DE3) using DHO as substrate measured every min for 5 mins by DCPI dye-based photometric analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.25, ALogP 1.44, HBA 5, HBD 3, PSA 87.38, QED 0.76
Compound (SMILES): CC1(c2ccc(S(=O)(=O)NCC(F)(F)F)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O
InChIKey: PKVSNWXPHSSZNC-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 505.42, ALogP 2.46, HBA 5, HBD 2, PSA 112.65, QED 0.34
Compound (SMILES): Cl.N=C(N)c1ccc(C2OB(O)c3ccccc32)cc1
InChIKey: YHDGTHUCEJKZLO-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human recombinant N-terminal His-tagged and enterokinase cleavage site-fused KLK1 (19 to 262 residues) expressed in baculovirus infected Sf9 insect cells using R110 labelled GSK3162232A as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 252.08
Compound (SMILES): Cl.NCc1cc(Oc2ccnc(C(=O)Nc3ccccc3)c2)nc(C(F)(F)F)c1
InChIKey: NQLJWMIRSPRMIX-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 388.35, ALogP 4, HBA 5, HBD 2, PSA 90.13, QED 0.69
Compound (SMILES): CN(Cc1nc2cc(Br)ccc2[nH]1)C(=O)Cn1c(=O)oc2ccc(Cl)cc21
InChIKey: HSTHSNCKBLQYMV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1R expressed in CHO cells assessed as 2-fold increase in dopamine-induced cAMP accumulation preincubated for 10 mins followed by dopamine addition and measured after 20 mins by fluorescence assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 449.69, ALogP 3.55, HBA 5, HBD 1, PSA 84.13, QED 0.52
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccccc2Cl)cc1
InChIKey: LMXOUCGXEZTHRD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 582.48, ALogP 6.37, HBA 4, HBD 3, PSA 111.73, QED 0.19
Compound (SMILES): CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(CC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1
InChIKey: MXNQFNASDNFQMJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 632.71, ALogP 4.93, HBA 7, HBD 2, PSA 107.11, QED 0.32
Compound (SMILES): COc1cc(O)c2c(c1)-c1cccc(c1)CCC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: WAYBUMGYWVVITR-FCIQKIPGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-ATP by radiometric biochemical kinase assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 366.41, ALogP 4.07, HBA 5, HBD 1, PSA 72.83, QED 0.77
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccccc4NC(C)=O)cc3s1)CCNC2
InChIKey: XHAWXFZYFPTTCO-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.72, ALogP 4.86, HBA 8, HBD 4, PSA 104.38, QED 0.21
Compound (SMILES): CCCc1nc2ccccc2n1Cc1ccc2c(c1)COc1ccc(F)cc1/C2=C(\C)c1noc(=O)[nH]1
InChIKey: UCPPHTQISPRTFW-WPWMEQJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of chimeric GAL4-fused human PPARgamma transfected in HEK293EBNA cells measured at 24 hrs after drug treatment by steady-Glo luciferase assay reagent based luminescence assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 496.54, ALogP 5.72, HBA 6, HBD 1, PSA 85.94, QED 0.34
Compound (SMILES): Cc1ncn(CC(=O)N2CC(Oc3cc(C)n(C4CC4)c(=O)c3)C2)c(=O)c1C
InChIKey: FOHSBRLNGVNZLV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human full-length N-terminal His-tagged LDHA (1 to 332 residues) expressed in Escherichia coli using sodium pyruvate as substrate incubated for 10 mins
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 384.44, ALogP 0.95, HBA 7, HBD 0, PSA 86.43, QED 0.77
Compound (SMILES): Cl.NCc1cc(OCc2cccc(C(=O)N3CCC(O)(C(F)(F)F)CC3)c2)ncn1
InChIKey: LHNGRWMOUNGRCB-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 410.4, ALogP 2.04, HBA 6, HBD 2, PSA 101.57, QED 0.78
Compound (SMILES): C=CC(=O)N1CC2(CC(Nc3ncnc(N)c3-c3ccc(Oc4ccccc4)cc3)C2)C1
InChIKey: JJRJVMQHWURUDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate incubated for 90 mins by microfluidic off-Chip Mobility Shift Assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 427.51, ALogP 4.11, HBA 6, HBD 2, PSA 93.37, QED 0.58