lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)N2CCC(n3ccnc3C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: LLZYDSHXHCWUQQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460.42, ALogP 2.21, HBA 8, HBD 1, PSA 106.11, QED 0.5
Compound (SMILES): Nc1ncnc2c1c(-c1ncco1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: NMPWZUOXVNWRGI-FITJORAGSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 413.37, ALogP -2.1, HBA 13, HBD 4, PSA 214.73, QED 0.35
Compound (SMILES): CCC(c1ccc2ncccc2c1F)n1cnc2ncc(-c3cnn(CCO)c3)nc21
InChIKey: QGOBGKGYVQFZPI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 417.45, ALogP 3.37, HBA 8, HBD 1, PSA 94.54, QED 0.46
Compound (SMILES): Cc1cc2c(-c3cccc(C(N)=S)c3)ccc(O)c2[nH]1
InChIKey: CGBDFBBJLIHFNP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.37, ALogP 3.48, HBA 2, HBD 3, PSA 62.04, QED 0.63
Compound (SMILES): Nc1cc(F)ccc1NC(=O)CCCCCNC(=O)/C=C1\NC(=O)c2ccccc21
InChIKey: ZPZYKQLOQHXTEU-UYRXBGFRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Fluor de Lys substrate by fluorescence assay relative to control
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 410.45, ALogP 2.81, HBA 4, HBD 4, PSA 113.32, QED 0.3
Compound (SMILES): CN1CCN(c2ccccc2CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)CC1
InChIKey: PEYRGHUYETUFKN-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 489.65, ALogP 3.03, HBA 7, HBD 3, PSA 89.18, QED 0.31
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCC(C)N(Cc2ccc(C(=O)O)o2)C3=O)cc(C)c1Cl
InChIKey: UNYKFPMTIJBXSD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 677.63, ALogP 8.32, HBA 7, HBD 1, PSA 102.73, QED 0.16
Compound (SMILES): CCCCCOc1ccc(-c2cc(C(=O)NN)c(=O)[nH]n2)cc1C#N
InChIKey: STYQZVBCHVYYMU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation preincubated for 5 mins followed by xanthine addition and measured after 20 mins by spectrophotometry
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 341.37, ALogP 1.48, HBA 6, HBD 3, PSA 133.89, QED 0.3
Compound (SMILES): COc1ccc2nc(C)cc(N/N=C/c3cc(O)cc(O)c3)c2c1
InChIKey: XBVNYCYQLJIXQY-VXLYETTFSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP as substrate by spectrophotometry
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 323.35, ALogP 3.41, HBA 6, HBD 3, PSA 86.97, QED 0.51
Compound (SMILES): c1csc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)cc2)c1
InChIKey: ZVBBLPYIXPIVPZ-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 336.46, ALogP 3.94, HBA 5, HBD 0, PSA 33.95, QED 0.73
Compound (SMILES): CN(C)CNc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1
InChIKey: LORPFKLOQLLJSH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate in presence of [gamma33P]ATP
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 298.31, ALogP 2.02, HBA 7, HBD 1, PSA 97.08, QED 0.34
Compound (SMILES): Cc1cc(=O)n(C)c(-n2ncc(C(=O)N3CCc4ccccc4C3)c2C)n1
InChIKey: KJSCDEGBVQXVNX-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.42, ALogP 1.78, HBA 6, HBD 0, PSA 73.02, QED 0.7
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCOCC4)ncnc32)CC1
InChIKey: NZVGZKFSEZTHTM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as inhibition of CL264-induced NFkappaB activation by measuring reduction in SEAP level after overnight incubation using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.48, ALogP 0.69, HBA 8, HBD 0, PSA 62.55, QED 0.75
Compound (SMILES): O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: OZDABTRTDNYVFC-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 494.93, ALogP 4.35, HBA 6, HBD 3, PSA 95.59, QED 0.32
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc4c(c3)CCC(=O)N4)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: OESVETKTOIREHE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 469.98, ALogP 5.88, HBA 5, HBD 2, PSA 71.84, QED 0.39
Compound (SMILES): COc1cnc(CN)nc1NC(C)C
InChIKey: XPIQOJFITIROHC-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 196.25, ALogP 0.76, HBA 5, HBD 2, PSA 73.06, QED 0.74
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2C)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: DWMVSSFXSVJUOK-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.41, ALogP 2.56, HBA 5, HBD 1, PSA 83.88, QED 0.83
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)O)cc12
InChIKey: ZUVKVOQUSMLYQL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPAR green tracer ligand from recombinant GST-tagged PPARgamma ligand binding domain (unknown origin) incubated for 4 hrs by competitive fluorescence polarization binding assay
Measurement: IC50 = 4866 nM (pChEMBL 5.309999942779541)
Descriptors: MW 399.45, ALogP 5.37, HBA 3, HBD 2, PSA 79.53, QED 0.47
Compound (SMILES): Cl.N=C(N)c1ccc([C@H]2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
InChIKey: DFCWVDGZBOIYOG-FSRHSHDFSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.22
Compound (SMILES): COc1ccc(/C=C2\NC(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C2=O)cc1OC
InChIKey: QIDYVSYCHRPJFP-UZYVYHOESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by microbeta2 scintillation counter
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.59, ALogP 3.21, HBA 7, HBD 1, PSA 83.58, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ZFSZIAIBGKCABH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 438.96, ALogP 1.21, HBA 6, HBD 3, PSA 143.63, QED 0.55
Compound (SMILES): CN(C)C(=O)[C@@H]1CC[C@H](c2ccc(Oc3nnnn3-c3ccccc3OC(F)(F)F)cc2)N1
InChIKey: OHIXKOJPXZKZJF-CVEARBPZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by automated electrophysiological patch clamp assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 462.43, ALogP 3.23, HBA 8, HBD 1, PSA 94.4, QED 0.6
Compound (SMILES): O=C(NCCO)c1cccc(-c2ccc3ncc(-c4cccc(O)c4)n3n2)c1
InChIKey: JITGDMJJKLTRCR-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 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 374.4, ALogP 2.49, HBA 6, HBD 3, PSA 99.75, QED 0.5
Compound (SMILES): Cl.NOC(c1ccccc1)c1cccc(C(F)(F)F)c1F
InChIKey: ZWOOJRQFYXEPBG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate by spectrophotometric method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 285.24, ALogP 3.82, HBA 2, HBD 1, PSA 35.25, QED 0.69
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCN(C)CCCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: ZOAMOMIKRWFTDJ-FMQUCBEESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein (unknown origin) in MDCK-MDR1 assessed as inhibtion of calcein-AM transport incubated for 30 mins by fluorescence assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 627.78, ALogP 7.7, HBA 8, HBD 0, PSA 83.53, QED 0.05
Compound (SMILES): CCOC(=O)c1cccc(Nc2ncnc3c2CN(c2cnc(OC)c(C)c2)CC3)c1
InChIKey: TVFSZIXTKGVBDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.49, ALogP 3.67, HBA 8, HBD 1, PSA 89.47, QED 0.61
Compound (SMILES): O=C(/C=C(\O)C(=O)O)/C=C/c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: GDIBJVNIOUMNGG-JUBDITTISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 337.33, ALogP 3.05, HBA 4, HBD 3, PSA 103.7, QED 0.56
Compound (SMILES): CCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: FKEQWLNCXZRRLY-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 < 10 nM (pChEMBL 8)
Descriptors: MW 437.53, ALogP 2.32, HBA 6, HBD 2, PSA 118.28, QED 0.63
Compound (SMILES): O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: VRJPQGIEMLYXOB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal His6-tagged human Mcl1 expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled Flu-Bid peptide based fluorescence polarization assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 489.62, ALogP 6.19, HBA 4, HBD 2, PSA 83.47, QED 0.27
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2ccccc2OC)CC1
InChIKey: GYSZPLDNGVTFSX-PMERELPUSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 572.7, ALogP 4.74, HBA 6, HBD 1, PSA 94.17, QED 0.3
Compound (SMILES): Cl.NCc1ccc(-n2c(-c3cccnc3N)nc3cc(Br)cnc32)cc1
InChIKey: WOTDYAOFUWLYRC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length unphosphorylated AKT1 (1 to 480 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 395.26, ALogP 3.29, HBA 6, HBD 2, PSA 95.64, QED 0.56
Compound (SMILES): Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2)c2cccc(F)c12
InChIKey: RZNKIKMXUDTBDD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 407.83, ALogP 5.66, HBA 3, HBD 1, PSA 59.3, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1
InChIKey: RRMJMHOQSALEJJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-tagged human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus infected Sf21 cells using biotin-labeled TK substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration and further incubated for 20 mins by HTRF assay
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 554.66, ALogP 4.1, HBA 10, HBD 2, PSA 109.67, QED 0.28
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc3C2)cnn1-c1nc2ccccc2c(=O)[nH]1
InChIKey: PUYDVNZOHTWNMT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 385.43, ALogP 2.62, HBA 5, HBD 1, PSA 83.88, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: KAUSAVUZTNQACH-UWVSODIPSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1847.21
Compound (SMILES): Cc1c(C(=O)N2CC=C(C3(C#N)CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: BBWSPYZMLZYARK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.42, ALogP 1.59, HBA 7, HBD 1, PSA 112.08, QED 0.68
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIKey: IMOLICJGVYGXAG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 645.89, ALogP 8.9, HBA 6, HBD 2, PSA 81.07, QED 0.1
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1-c1cc2cnn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)nc3)c2cc1C
InChIKey: TYSGKNAGKOIASS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 552.6, ALogP 6.57, HBA 5, HBD 2, PSA 97.11, QED 0.24
Compound (SMILES): O=c1ccn(COCCOP(=S)(S)OP(=O)(O)O)c(=O)[nH]1
InChIKey: PXYXDJZONXJPJO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cell membranes using pNP-TMP as substrate preincubated for 3 mins followed by substrate addition and measured after 15 mins by Dixon plot analysis
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 378.26, ALogP -0.21, HBA 8, HBD 4, PSA 140.08, QED 0.27
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)c2cc3ccccc3cc2n1C
InChIKey: MPDTVIFQRCWAOZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.6, ALogP 7.12, HBA 6, HBD 2, PSA 101.9, QED 0.21
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3ccc4ncccc4c3)c(O)cc2Br)C1=O
InChIKey: FBJNTJRSAGBBHX-OCKHKDLRSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 471.33, ALogP 4.95, HBA 6, HBD 1, PSA 79.73, QED 0.54
Compound (SMILES): CCC(CC)(c1ccc(OCC(CO)CO)c(C)c1)c1ccc(OCC(C)(C)O)c(C)c1
InChIKey: ZWPROKZMKJOXLV-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human VDR expressed in HOS cells co-expressing human RXR by Dual-Glo luciferase reporter gene assay
Measurement: EC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 444.61, ALogP 4.54, HBA 5, HBD 3, PSA 79.15, QED 0.45
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)CSc1ncccn1
InChIKey: SUBVZPCNUYJADP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR autophosphorylation in human A549 cells by Western blot analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 485.93, ALogP 5.05, HBA 9, HBD 1, PSA 99.12, QED 0.16
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3c(Nc4ccccc4)cccc3s1)CCNC2
InChIKey: VTFQLWHFRXLEES-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 507.69, ALogP 4.98, HBA 8, HBD 4, PSA 87.31, QED 0.23
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC3(CCN(c4cc(C)ncc4C(F)(F)F)C3)C2)s1
InChIKey: XJEQMSMNZTUSRS-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human full length OGA using FM-GlcNAc as substrate preincubated for 60 mins followed by substrate addition and measured after 6 hrs by fluorescence assay
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 439.51, ALogP 3.93, HBA 6, HBD 1, PSA 61.36, QED 0.78
Compound (SMILES): Cc1c(C(=O)N2CCC(OCc3ccc(F)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: IEPQGCDWHMPCQT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 450.47, ALogP 2.48, HBA 7, HBD 1, PSA 97.52, QED 0.5
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCNC3=O)cc(C)c1Cl
InChIKey: VAWQUIBIKZPMNL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 539.51, ALogP 6.73, HBA 5, HBD 1, PSA 61.08, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)Nc2c(N(C)[C@H]3CCOC3)c(=O)c2=O)cc1
InChIKey: WWSTXADNTKNXEA-UCGXPXSYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay
Measurement: Ki = 396.6 nM (pChEMBL 6.400000095367432)
Descriptors: MW 585.72, ALogP 2.25, HBA 9, HBD 2, PSA 125.48, QED 0.27
Compound (SMILES): CCc1ccc(/C=C2\SC(=O)N(CC[C@H]3C[C@@H]4C[C@H]3[C@@H](O)[C@H]4O)C2=O)cc1
InChIKey: VNZRDFOIVYGPLM-TWGSQKQESA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant full-length DDK-tagged human c-Myc expressed in HEK293T cells assessed as inhibition of Max/c-Myc protein-protein interaction incubated for 1 hr by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.5, ALogP 3.05, HBA 5, HBD 2, PSA 77.84, QED 0.76
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(c3)OCCC4=O)c2)cc1
InChIKey: JCXZYXAZMIAZKV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 459.5, ALogP 3.99, HBA 6, HBD 2, PSA 96.97, QED 0.55
Compound (SMILES): COc1ccc2oc(CN)cc(=O)c2c1.Cl
InChIKey: FLKLCVHPAPHKPM-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 in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 205.21, ALogP 1.26, HBA 4, HBD 1, PSA 65.46, QED 0.8
Compound (SMILES): COc1cc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2cccc(C(F)(F)F)c2)ccc1O
InChIKey: SZYWZYLVBMZVEI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPAR green tracer ligand from recombinant GST-tagged PPARgamma ligand binding domain (unknown origin) incubated for 4 hrs by competitive fluorescence polarization binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 482.5, ALogP 5.97, HBA 4, HBD 2, PSA 63.49, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(c2cc(=O)oc3c2ccc2ccccc23)CC1
InChIKey: MHGFTQZOXGMQAZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of fluormone-AL Green from His-tagged/GST-fused recombinant rat androgen receptor LBD expressed in insect cells measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 386.45, ALogP 4.28, HBA 5, HBD 0, PSA 45.92, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CC(=O)O)[C@@H](C)O
InChIKey: PYGIEHYDMZIUDX-CWVDXFSFSA-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 1512.74
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: OZQPJPJZKIJKQK-HTHYHTMMSA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 1668.97
Compound (SMILES): Cc1c(C(=O)N2CC[C@H](C(F)(F)F)C[C@@H]2C)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: DWMVSSFXSVJUOK-JQWIXIFHSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 409.41, ALogP 2.56, HBA 5, HBD 1, PSA 83.88, QED 0.83
Compound (SMILES): c1coc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)c1
InChIKey: XJAQTSZGTUFVGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 306.37, ALogP 4.35, HBA 3, HBD 2, PSA 54.1, QED 0.52
Compound (SMILES): C[C@H]1CN(c2ccc(Cl)cc2)CCN1C(=O)C(=O)Nc1ccc2[nH]c(=O)oc2c1
InChIKey: COTAYYRQWKOPQT-LBPRGKRZSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B receptor in rat brain cerebral cortex membranes incubated for 120 mins by liquid scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.85, ALogP 2.45, HBA 5, HBD 2, PSA 98.65, QED 0.63
Compound (SMILES): O=C(NCc1cc(F)cc(F)c1)[C@@]1(O)CCN(c2ccccc2)C1=O
InChIKey: QCMLCNXMSHSKMM-SFHVURJKSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and manganese as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 346.33, ALogP 1.75, HBA 3, HBD 2, PSA 69.64, QED 0.83
Compound (SMILES): COc1ccc(-c2c(C)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: ZHNMTNRIYSSSJS-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 411.51, ALogP 5.63, HBA 4, HBD 1, PSA 59.39, QED 0.47
Compound (SMILES): O=C(Nc1cccnc1)c1ccccc1OCc1ccccc1OCCCCCCl
InChIKey: OTOIEQWNDUQHAU-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) over-expressed in H5 insect cell lysate using C6-NBD-Ceramide and DMPC as substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TLC or HPLC method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 424.93, ALogP 5.7, HBA 4, HBD 1, PSA 60.45, QED 0.32
Compound (SMILES): O=C(NO)C(c1ccc(-c2cncnc2)cc1)c1ccccc1F
InChIKey: INVRWIZGQPIKEM-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 323.33, ALogP 2.92, HBA 4, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CCN(C(C)C)C2
InChIKey: JCIFMSNWUFKQHC-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 526.65, ALogP 5.37, HBA 7, HBD 2, PSA 66.49, QED 0.37
Compound (SMILES): CCCCCCC/C=C\CCCCCCCC(=O)OC(COC(C)C)COP(C)(=O)F
InChIKey: KAMDIPZCMWRTLU-QXMHVHEDSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha using DAG as substrate assessed as accumulation of 2-AG
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 464.6, ALogP 7.78, HBA 5, HBD 0, PSA 61.83, QED 0.08
Compound (SMILES): Cc1cc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)ccc1C(C)(C)C#N
InChIKey: FVCMKNKXSDZVHN-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 397.48, ALogP 3.79, HBA 5, HBD 2, PSA 104.69, QED 0.7
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1NC(=O)CCCCN
InChIKey: SFOCRSFKWQNGAT-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 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 498.68, ALogP 2.35, HBA 9, HBD 3, PSA 111.88, QED 0.45
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/NC(=O)Cc1cccs1
InChIKey: YJTITVPJWIWOPY-KEBDBYFISA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 8 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.86, ALogP 3.75, HBA 5, HBD 2, PSA 83.55, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: IBUIDIYDTRMQBV-YJTWLHSUSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1599.82
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](Nc3cncnc3)C4)cc(C(F)(F)F)c2)cn1
InChIKey: XFLAQLCDMJRPFH-HXUWFJFHSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of GST-tagged recombinant human DDR1 (440 to 876 amino acids) expressed in baculovirus using fluorescein-poly GAT as substrate after 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 478.48, ALogP 4.82, HBA 6, HBD 2, PSA 84.73, QED 0.43
Compound (SMILES): C#CCN1CCC(CCc2ccc(C(C)C)cc2)CC1
InChIKey: QAUFYVCKLHOJCQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 269.43, ALogP 4.09, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc2cccnc2c1)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: GBRZYCUIIQNZRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 389.48, ALogP 3.8, HBA 5, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)O)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: QZSMUOLPQLUWSV-JXMITQFESA-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 3644.03
Compound (SMILES): O=C(O)c1cc2c3c(c1)C1C=CCC1C(c1cccc([N+](=O)[O-])c1)N3CC1CC=CC21
InChIKey: IXGVBQGFTCJTJG-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal 6x-His-tagged recombinant human SOS1 catalytic domain (residues 564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in 50 nM SOS1-mediated GDP/GTP nucleotide exchange upon 2 uM N-terminal-GST-tagged H-Ras (1 to 166 residues) by BODIPY-FL-GDP dissociation assay
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.46, ALogP 5.19, HBA 4, HBD 1, PSA 83.68, QED 0.42
Compound (SMILES): Fc1ccc([C@@H]2C[C@H]2NC[C@H]2CC[C@H](Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1F
InChIKey: ABIKCCYQDZLOLO-GVKMRPKGSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues) using biotin-labelled H3K4me2 (1 to 24 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 359.7 nM (pChEMBL 6.440000057220459)
Descriptors: MW 496.55, ALogP 6.19, HBA 5, HBD 2, PSA 49.84, QED 0.38
Compound (SMILES): CC(C)Oc1ccc2[nH]cc(C3=CCN(Cc4cccs4)CC3)c2c1
InChIKey: QEHDNJNWBKJWNE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human D2S receptor expressed in CHOK1 cell membranes measured after 120 mins
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 352.5, ALogP 5.31, HBA 3, HBD 1, PSA 28.26, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](C)c1nc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)no1
InChIKey: VQKAKICSSLMPRX-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at N-terminal Gal4 fused human PPARalpha LBD transfected in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.48, ALogP 5.31, HBA 6, HBD 1, PSA 86.48, QED 0.41
Compound (SMILES): CC(=O)/C(=C\c1ccccc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: JJUIDVDVQGZFGE-XNTDXEJSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 378.84, ALogP 2.6, HBA 4, HBD 2, PSA 106.33, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CC[C@@H]1N1CCC[C@H]1CO
InChIKey: MFJMECBECSYCCV-LVOOAJGHSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Ca Flux assay: To measure binding of 125I-TARC or 125I-MDC to cells expressing CCR4 (e.g., CEM cells (e.g., ATCC HB-12624)), the 125I-TARC or 125I-MDC is diluted to a concentration of approximately 200 pM in a buffered saline solution (e.g., RPMI supplemented with 0.5% BSA), and added to an equal volume of a suspension of cells (e.g., CEM cells at 5×106 cells/mL). The resulting mixture is incubated for a period of time (e.g., 2 hrs), and the unbound 125I-TARC or 125I-MDC is separated from the cells by filtration, e.g., by passage through GF/B filter plate (Packard Biosciences) pre-treated with 0.3% polyethyleneimine (Sigma), using a Packard Filtermate 96 (Packard Biosciences). The amount of 125I-TARC or 125I-MDC retained with the cells on the filterplate is measured by adding a small amount of scintillation fluid (e.g., 50 μL of Microscint-20 Packard Biosciences)), and reading scintillation on appropriate detection equipment, e.g., a Packard TopCount 383 (Packard Biosciences).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 514.46, ALogP 4.29, HBA 8, HBD 1, PSA 94.1, QED 0.54
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)n3-c3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: UBNGBOPIZHLQTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.55, ALogP 2.71, HBA 6, HBD 2, PSA 114.08, QED 0.6
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(CNc4ccc(-c5nc6cc(CC(=O)O)ccc6o5)cc4F)cc3)nc2c1
InChIKey: FRVCCDISFWHZGR-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE GS3 (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 based colorimetry
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 551.53, ALogP 6.31, HBA 7, HBD 3, PSA 138.69, QED 0.19
Compound (SMILES): Cc1c(C(=O)N2CCC(N3CCC(F)CC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: DHCMEIJHQDMYOM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 413.46, ALogP 1.17, HBA 7, HBD 1, PSA 91.53, QED 0.7
Compound (SMILES): C=CC(=O)N1CC(n2cc(-c3cc4cccc(OC)c4s3)c3c(N)ncnc32)C1
InChIKey: WYSRIBSZOQNKSS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant FGFR4 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 405.48, ALogP 3.47, HBA 7, HBD 1, PSA 86.27, QED 0.53
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(CC(O)CO)cc21
InChIKey: VQSABJCEBZXZRW-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.49, ALogP 3.24, HBA 5, HBD 3, PSA 78.51, QED 0.44
Compound (SMILES): N#Cc1cnc(NC2CC2)c(N2CCC([C@@H](F)c3ccc(F)cc3F)CC2)n1
InChIKey: MEFITDPPFUIGPT-GOSISDBHSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Antagonist activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as reduction in cAMP accumulation incubated for 45 mins and measured after 10 mins by Eu-cAMP tracer-based HTRF assay
Measurement: EC50 = 72300 nM (pChEMBL 4.139999866485596)
Descriptors: MW 387.41, ALogP 4.13, HBA 5, HBD 1, PSA 64.84, QED 0.84
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(CNC(=O)COC)cc21
InChIKey: SRNBACLRHALGLJ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.52, ALogP 3.6, HBA 5, HBD 2, PSA 76.38, QED 0.45
Compound (SMILES): COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1N1CCCCC1
InChIKey: PZYXFJPRKRQPRG-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant human C-terminal His6-tagged ERAP2 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using R-AMC as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 81200 nM (pChEMBL 4.090000152587891)
Descriptors: MW 390.46, ALogP 3.18, HBA 5, HBD 2, PSA 95.94, QED 0.79
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2cnc(OCCO)cc21
InChIKey: GIHHQSYEFBIQRM-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 389.46, ALogP 3.11, HBA 6, HBD 2, PSA 80.4, QED 0.51
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4[C@H]5OC[C@]4(CO[P@@](=O)(S)O[C@H]3[C@H]2O)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1
InChIKey: MWAYSEBHPIRESE-AUKZECBWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1 cells in presence of digitonin by IFN reporter gene assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 718.56, ALogP -0.06, HBA 20, HBD 6, PSA 278.19, QED 0.12
Compound (SMILES): O=c1[nH]cccc1Nc1ncc2[nH]c(=O)n([C@@H]3CCOc4c(F)cccc43)c2n1
InChIKey: CJQKVLAROVGJQO-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 394.37, ALogP 2.06, HBA 7, HBD 3, PSA 117.69, QED 0.49
Compound (SMILES): FC12CC3CC(NCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)(CC(C1)c1ccccc13)C2
InChIKey: KGFCDQGKQARIBX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by spectrophotometry analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 532.15, ALogP 8.24, HBA 3, HBD 2, PSA 36.95, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(NCCCCOc3ccc(/C=C/C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1
InChIKey: FIXDCQCNIHMSCW-LICLKQGHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins by fluorimetric assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 522.61, ALogP 6.18, HBA 6, HBD 4, PSA 108.5, QED 0.07
Compound (SMILES): Cc1cc(Cn2cc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3cc(F)ccc32)ccc1F
InChIKey: ICGVNCCUMBPAKP-KTIWIZFTSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 587.61, ALogP 2.04, HBA 10, HBD 4, PSA 169.66, QED 0.21
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccc(OC)c(OC)c4)snc3c2)cc1OC
InChIKey: LDRGFLXYUGSXFQ-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to wild type DNA-tagged human GAK (G13 to Y338 residues) expressed in bacterial expression system by quantitative PCR based KINOMEscan assay
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 408.48, ALogP 5.06, HBA 7, HBD 0, PSA 62.7, QED 0.44