lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNNC(=O)CCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: BGFOUVCGPHQKTJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 446.6, ALogP 4.63, HBA 5, HBD 3, PSA 75.28, QED 0.28
Compound (SMILES): Cc1ccc(N2CCN(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)C2=O)cc1
InChIKey: KXPWHGBJIRYDNW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4-fused human PPAR-delta transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 396.49, ALogP 4.3, HBA 3, HBD 1, PSA 70.08, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)cc1
InChIKey: OJGAEKHOUFKZTF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 392.33, ALogP 3.77, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(Nc4ccc(OC)c(OC)c4)nc3C2)cc1
InChIKey: YBKPFKMNSJKNSR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 405.45, ALogP 4.16, HBA 7, HBD 1, PSA 82.57, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIKey: IBHJSRPEBWKISZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 15 mins in presence of ATP
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 667.74, ALogP 6.38, HBA 7, HBD 3, PSA 102.49, QED 0.15
Compound (SMILES): Cc1cnc(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)[nH]c1=O
InChIKey: RMWBLGVFHCLGKW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged recombinant ARK1C2 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 44370 nM (pChEMBL 4.349999904632568)
Descriptors: MW 343.41, ALogP 2.33, HBA 5, HBD 2, PSA 91.92, QED 0.5
Compound (SMILES): CC(=O)N1CCc2cc(C(=O)CSc3nccc(=O)[nH]3)ccc21
InChIKey: WYWZHGPEYKORDV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged recombinant ARK1C2 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 329.38, ALogP 1.65, HBA 5, HBD 1, PSA 83.13, QED 0.52
Compound (SMILES): Cn1ccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: IFACRFLASQIGNE-XWYKLZMASA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to AXL (unknown origin) expressed in HEK293 cells transfected with Nano-Luc fusion vector assessed as dissociation constant by measuring decrease in BRET signal preincubated for 1 hr followed by K-5 NanoBRET tracer addition incubated for 2 hrs
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 516.65, ALogP 5.41, HBA 6, HBD 1, PSA 71.86, QED 0.32
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2)cc1
InChIKey: DIBIILDXWCWDSD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.54, ALogP 4.78, HBA 6, HBD 1, PSA 91.57, QED 0.33
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C
InChIKey: YNEYLFSUGLRNQV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged KIT D816H mutant (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 435.49, ALogP 4.12, HBA 5, HBD 2, PSA 88.39, QED 0.37
Compound (SMILES): O=C1CC(=O)N(c2ccc(NC(=O)c3cccnc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: NJLBGRKPTKHVAQ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 456.89, ALogP 5.15, HBA 4, HBD 2, PSA 91.4, QED 0.33
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4ccc(=O)[nH]c4)CC3)C2)C1
InChIKey: UULQGKLOZVIIFS-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Modulatory activity at M1 receptor (unknown origin) expressed in CHO-K1 cells assessed as intracellular calcium flux incubated for 30 mins by Fluo-8 dye based FLIPR analysis
Measurement: EC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 455.53, ALogP 2.71, HBA 6, HBD 1, PSA 81.77, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(C(C)(C)N5CCN(CC#N)CC5)cc4)cc3)c2)cn1
InChIKey: VLSIIYHIAGKCNB-HEVIKAOCSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human Axl (473 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 632.81, ALogP 4.98, HBA 9, HBD 2, PSA 125.33, QED 0.23
Compound (SMILES): CN1CCC[C@@H](N(C)c2nnc(-c3ccc(C(F)(F)F)cc3O)n3ccnc23)C1
InChIKey: MFGRVNXUICZNOE-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 406.41, ALogP 3.05, HBA 7, HBD 1, PSA 69.79, QED 0.72
Compound (SMILES): Cc1nc2ccc(CN3CCCN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1
InChIKey: ALSUHNRRMDFCPI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 438.94, ALogP 4.1, HBA 7, HBD 0, PSA 67.15, QED 0.48
Compound (SMILES): CN1CCN(Cc2ccc(-c3c(-c4cnn(C)c4)oc4ncnc(Oc5ccc(NC(=O)c6cccn(-c7ccc(F)cc7)c6=O)cc5)c34)cc2)CC1
InChIKey: XEPPVADMODDUBI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) incubated for 3 hrs in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 710.77, ALogP 6.37, HBA 11, HBD 1, PSA 123.55, QED 0.18
Compound (SMILES): C[C@H]1CN(c2nc3ccc(F)cc3s2)CCCN1C(=O)c1cc(F)ccc1-n1nccn1
InChIKey: GNRRIOLPKZYKSJ-AWEZNQCLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]5IBOM from OX2R (unknown origin) transfected in CHO cells assessed as inhibition constant incubated for 1.5 hrs by automated gamma-counter analysis
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 454.51, ALogP 3.9, HBA 7, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): Cc1cc(C)c(-c2ccn3nc(N)nc3c2)cc1C(=O)NCC[C@H](O)c1ccc(Cl)cc1
InChIKey: VDFIPIOXCKVOHD-NRFANRHFSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal His-GST-tagged human RIPK1 (1 to 324 residues) extracted from baculovirus Sf9 cells incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 449.94, ALogP 4.1, HBA 6, HBD 3, PSA 105.54, QED 0.41
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2CCC2)o1
InChIKey: CSWDIYWTTZNQQU-QGZVFWFLSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.47, ALogP 3.29, HBA 7, HBD 3, PSA 111.88, QED 0.39
Compound (SMILES): O=C(c1cnc(N2CCCCC2)s1)N1CCC2(CCOCC2)C1
InChIKey: NWYPKTVWVAYEDW-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 = 171.5 nM (pChEMBL 6.769999980926514)
Descriptors: MW 335.47, ALogP 2.78, HBA 5, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3ccccc3F)cs2)c1
InChIKey: AOXWXWSQAUQOOU-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using split-beacon oligonucleotide and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured for 30 mins by Cy5 fluorescence based analysis
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 390.46, ALogP 4.18, HBA 4, HBD 2, PSA 75.27, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc(C#Cc2cccc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c2)cn1
InChIKey: HVWGIFQNSBQHFT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 15 mins in presence of ATP
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 653.71, ALogP 6.07, HBA 7, HBD 3, PSA 102.49, QED 0.16
Compound (SMILES): Cc1noc(-c2ccc(NC(=O)C3CCCC(C(=O)O)C3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIKey: KTVMHOIESPVLAI-IPJUCJBFSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 525.99, ALogP 6.44, HBA 6, HBD 3, PSA 130.76, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccccc1NC(=O)c1ccc(C)c(C#Cc2cnc3cccnn23)c1
InChIKey: NBIXYUICJXVMER-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged KIT D816H mutant (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 421.46, ALogP 3.81, HBA 5, HBD 2, PSA 88.39, QED 0.39
Compound (SMILES): NC(=O)c1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: VFASYCPEEJOYLH-FQEVSTJZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 423.52, ALogP 1.29, HBA 6, HBD 4, PSA 120.58, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F
InChIKey: NWJLKFZOBGFPDO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged KIT D816H mutant (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 477.45, ALogP 4.67, HBA 5, HBD 2, PSA 88.39, QED 0.42
Compound (SMILES): O=c1[nH]c(CCCCC2CCN(Cc3ccccc3)CC2)nc2c1cnn2C1CCCC1
InChIKey: XRWWKTGWAYEHQQ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 433.6, ALogP 4.86, HBA 5, HBD 1, PSA 66.81, QED 0.52
Compound (SMILES): OCCOc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: POYFEAHECSVAOE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.39, ALogP 7.14, HBA 5, HBD 1, PSA 64.72, QED 0.27
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: CPWDPNAAVHWMCG-DIVCQZSQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 632.65, ALogP 7.1, HBA 7, HBD 2, PSA 69.45, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)c2c(O)cc(O)c(Cl)c2CCc2ccccc2Cc2ccc(F)cc2)cc1
InChIKey: HKOFIILTAQVXTA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin)
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 505.97, ALogP 6.53, HBA 4, HBD 3, PSA 78.79, QED 0.25
Compound (SMILES): C[C@@](O)(CS(N)(=O)=O)c1ccc(Cl)c(-c2nnn(Cc3cc(OC(F)(F)F)ccc3F)n2)c1
InChIKey: GHANKCBMNVCMFI-QGZVFWFLSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO-K1 cells preincubated for 3 mins followed by incubation under ventricular condition at sinus rate at 1 Hz with -100 mV holding potential for 25 sec by automated Qpatch electrophysiological recording
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.87, ALogP 2.58, HBA 8, HBD 2, PSA 133.22, QED 0.47
Compound (SMILES): NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3ccc(F)cc3)cc12
InChIKey: RTSOALVBORTONM-FPYGCLRLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 323.33, ALogP 3.06, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): CN1c2ccc(NCc3ccc(-c4noc(CC(=O)NO)n4)cc3)cc2C(O)N2CCc3c([nH]c4ccc(O)cc34)C12
InChIKey: CQTKEIYMOQMIDY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 567.61, ALogP 3.58, HBA 10, HBD 6, PSA 163.01, QED 0.13
Compound (SMILES): CCNNC(=O)c1cc(F)c(CN2c3ccccc3C=Cc3ccccc32)cc1F
InChIKey: IEGIYGXXOGDPOL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.45, ALogP 5.04, HBA 3, HBD 2, PSA 44.37, QED 0.58
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCC23CC4CC(CC(C4)C2)C3)n1
InChIKey: WMEPCOXZABUPMK-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.5, ALogP 3.45, HBA 5, HBD 2, PSA 75.6, QED 0.85
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2ccc3ccccc3c2)c2ccccc21.[Br-]
InChIKey: SBLBKUZNZPRWCR-YNMZEGNTSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Binding affinity to ERK1 (unknown origin) assessed as dissociation constant by MST analysis
Measurement: Kd = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 647.64, ALogP 8.6, HBA 2, HBD 2, PSA 49.94, QED 0.13
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3ccncn3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: LRJDQOUQIKRAFE-DEOSSOPVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 488.59, ALogP 2.56, HBA 8, HBD 3, PSA 112.5, QED 0.4
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ncccc23)C1
InChIKey: SZMIGDNVDMGHAE-CYBMUJFWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-6 secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.41, ALogP 3.92, HBA 6, HBD 2, PSA 74.17, QED 0.69
Compound (SMILES): CC(Nc1nc(-c2cccc(N(C)C)c2)cnc1N)c1ccccc1
InChIKey: WLNKURYLSFZCLZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 333.44, ALogP 3.96, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CC5CC(C4)N5C)cc3)ncc12
InChIKey: LIUOHDYYNCNQLT-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding affinity to NanoLuc fused-NUAK1 (unknown origin) transfected in HEK293 cells assessed as target engagement incubated for 90 mins in presence of K5 tracer using NanoGlo as substrate by Nano BRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 430.56, ALogP 3.85, HBA 7, HBD 1, PSA 66.29, QED 0.68
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(F)cc1
InChIKey: VGZCUIGNJPITTG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by automatic patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 468.45, ALogP 2.84, HBA 7, HBD 1, PSA 82.05, QED 0.56
Compound (SMILES): O=C(c1cnc(N2CC[C@H](O)C2)s1)N1CCC(c2ccccc2)C1
InChIKey: ACVCALUQTLPONH-LOACHALJSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 = 737.4 nM (pChEMBL 6.130000114440918)
Descriptors: MW 343.45, ALogP 2.34, HBA 5, HBD 1, PSA 56.67, QED 0.93
Compound (SMILES): c1ccc(Sc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: YDVIQFLZBZMQGF-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST4 assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 414.54, ALogP 4.86, HBA 5, HBD 2, PSA 75.18, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C1CC1
InChIKey: ZYVDAOLGVWPUCT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged KIT D816H mutant (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 461.53, ALogP 4.69, HBA 5, HBD 2, PSA 88.39, QED 0.33
Compound (SMILES): COCCn1cc(CNC(=O)c2cccc(NC3=NS(=O)(=O)N=C3N[C@@H](c3ccc(C)o3)C(C)(C)C)c2O)nn1
InChIKey: KPVPZIKYBQCQJN-NRFANRHFSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 572.65, ALogP 2.31, HBA 11, HBD 4, PSA 185.33, QED 0.28
Compound (SMILES): F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3cc(Cl)ccn23)n1
InChIKey: HXUCFPZSRWJRRN-AAEUAGOBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 331.78, ALogP 2.77, HBA 5, HBD 2, PSA 54.25, QED 0.77
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CNCc4cccnc4)ccc3OC)c12
InChIKey: JAPURHPQFSPYDV-DEOSSOPVSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in HEK-Blue hTLR8 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 995 nM (pChEMBL 6)
Descriptors: MW 539.68, ALogP 4.87, HBA 9, HBD 4, PSA 123.14, QED 0.17
Compound (SMILES): COc1ccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2c1
InChIKey: WDCATZZRIAVXBV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of phosphorylation of Myc-tagged human MerTK expressed in mouse BaF3 cells by AlphaLISA assay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 420.43, ALogP 1.81, HBA 10, HBD 2, PSA 137.22, QED 0.48
Compound (SMILES): c1cc2c(cc1-c1cnc3[nH]nc(-c4ccc(N5C[C@@H]6C[C@H]5CO6)cc4)c3c1)CC[C@@H](N1C3COCC1C3)CC2
InChIKey: DRKSPDYQZHTBJK-GZSXQWQESA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to AXL (unknown origin) expressed in HEK293 cells transfected with Nano-Luc fusion vector assessed as dissociation constant by measuring decrease in BRET signal preincubated for 1 hr followed by K-5 NanoBRET tracer addition incubated for 2 hrs
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 533.68, ALogP 4.99, HBA 6, HBD 1, PSA 66.51, QED 0.37
Compound (SMILES): COc1cc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)ccn1
InChIKey: HJUSYDIJANMTDQ-JCNLHEQBSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 398.51, ALogP 2.81, HBA 8, HBD 4, PSA 104.22, QED 0.59
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(C(F)(F)COc2ccc(F)c(F)c2)cn1
InChIKey: CQPGHUXMAREPEM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2B expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.34, ALogP 3.25, HBA 5, HBD 1, PSA 77, QED 0.61
Compound (SMILES): CN1CCN(Cc2cccc(-c3c(-c4cnn(C)c4)oc4ncnc(Oc5ccc(NC(=O)c6cn(C)n(-c7ccc(F)cc7)c6=O)cc5)c34)c2)CC1
InChIKey: UIMOJZZEIAYZQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) incubated for 3 hrs in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 129.3 nM (pChEMBL 6.889999866485596)
Descriptors: MW 713.77, ALogP 5.71, HBA 12, HBD 1, PSA 128.48, QED 0.2
Compound (SMILES): Cc1cccc(NC(=O)c2cc(O[C@@H]3CCOC3)c3sccc3n2)n1
InChIKey: IISLQUZSYDXOLU-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 355.42, ALogP 3.42, HBA 6, HBD 1, PSA 73.34, QED 0.78
Compound (SMILES): Cl.Cl.Cl.NC1CCN(C2CCN(c3ncc4cc3C(=O)N([C@H]3CC[C@@H](N)CC3)CCCCCN3/C(=N/S4(=O)=O)Sc4c(Cl)ccc(O)c43)CC2)CC1
InChIKey: HCPAZSMHVQBPRZ-NGVBGSKVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GDP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 731.39, ALogP 4.39, HBA 11, HBD 3, PSA 161.69, QED 0.41
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1nc(O[C@@H]2CCOC2)c2sccc2n1
InChIKey: AKSWSDIYPJEDNP-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 360.37, ALogP 2.65, HBA 7, HBD 1, PSA 86.23, QED 0.77
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(C(C)(C)C)c2)n1
InChIKey: HMAYLZLGBDCBIH-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.74, HBA 5, HBD 2, PSA 75.6, QED 0.72
Compound (SMILES): CSc1ccccc1C(=O)NCCCCCCCN(CC(=O)NCc1ccccc1)C(=O)c1ccc(N(C)C)cc1
InChIKey: UTYXROQMSGWMRM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.79, ALogP 5.61, HBA 5, HBD 2, PSA 81.75, QED 0.17
Compound (SMILES): O=C(/N=c1\sccn1Cc1ccccc1)c1n[nH]c2ncccc12
InChIKey: QMXBBNSLBNEBQQ-ZPHPHTNESA-N
Target: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Inhibition of human LATS2 incubated for 40 mins in presence of ATP by Eurofins kinase profiler method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 335.39, ALogP 2.61, HBA 5, HBD 1, PSA 75.93, QED 0.63
Compound (SMILES): FC(F)COc1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
InChIKey: PFFGWEAFYGGDLE-JSGCOSHPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 377.37, ALogP 2.76, HBA 6, HBD 2, PSA 63.48, QED 0.69
Compound (SMILES): CSc1ccc(C(=O)O)cc1NS(=O)(=O)c1cc(Cl)ccc1C
InChIKey: PLPJICZLPKGFJU-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human PDHK2 using PDHKtide and Mn2+ as substrates pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.87, ALogP 3.87, HBA 4, HBD 2, PSA 83.47, QED 0.78
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(CC(=O)NCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: IOTWVWZBFPTAAH-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 945.09, ALogP 2.75, HBA 15, HBD 3, PSA 213.78, QED 0.07
Compound (SMILES): CCOc1ccc(CCc2cc(O)cc(OCC3CCCCO3)n2)cn1
InChIKey: SUXLLQLSMDLJKI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 358.44, ALogP 3.31, HBA 6, HBD 1, PSA 73.7, QED 0.78
Compound (SMILES): CC(C)Oc1ccn2c(-c3ccc(F)c(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: FBQHUNWMLCACFB-YOEHRIQHSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 387.43, ALogP 3.43, HBA 6, HBD 2, PSA 63.48, QED 0.7
Compound (SMILES): Cc1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: KBAGYLDLXJXBKR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 32050 nM (pChEMBL 4.489999771118164)
Descriptors: MW 458.99, ALogP 5.61, HBA 5, HBD 0, PSA 45.4, QED 0.38
Compound (SMILES): O=C1CCCC2(CCN(c3cc(OCC(F)(F)F)ncn3)CC2)N1c1ccc(Cl)c(F)c1
InChIKey: XFNOBGBFOXWYDG-UHFFFAOYSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in human PBMC cells assessed as inhibition of calcium ionophore A23187 stimulated LTC4 release preincubated for 15 mins followed by calcium ionophore stimulation and measured after 2 hrs by FRET analysis
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 472.87, ALogP 4.77, HBA 5, HBD 0, PSA 58.56, QED 0.6
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ccncc3)cc12
InChIKey: TZUFPWVGRJEPQC-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 438.53, ALogP 3.36, HBA 5, HBD 4, PSA 116.34, QED 0.21
Compound (SMILES): C[C@@]1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(C5(C(F)F)CC5)c34)c(F)c2)OC1
InChIKey: SOSSJZICJXFJJF-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of MAP4K1 in human Jurkat E6.1 cells expressing FLAG-tagged human SLP76 assessed as inhibition of SLP76 phosphorylation at Ser376 residue incubated for 30 mins in presence of anti-CD3 antibody and anti-IgG crosslinking antibody by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 478.45, ALogP 4.73, HBA 6, HBD 3, PSA 91.76, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccccc1C(F)(F)F)Nc1ccc2[nH]ccc2c1
InChIKey: MBKBIDKPWLHHAD-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 330.31, ALogP 4.84, HBA 1, HBD 2, PSA 44.89, QED 0.66
Compound (SMILES): Cc1nc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: ZODMAKLNQQMOHA-HOJAQTOUSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P61793
Assay: Antagonist activity at mouse LPA1 transfected in human HeLa cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 506.56, ALogP 5.49, HBA 7, HBD 3, PSA 143.65, QED 0.38
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCCCc3ccccc3)cc2)cc1
InChIKey: JPZKMBXESWTNTJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6-his/FLAG tagged full length human recombinant HDAC1 (1 to 482 end residues) expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 577.73, ALogP 4.58, HBA 5, HBD 3, PSA 93.78, QED 0.15
Compound (SMILES): O=c1cccccc1OCCCCl
InChIKey: CVLMJJPKSLGEST-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 198.65, ALogP 2.05, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): O=c1nc(/C=C/c2cccnc2)n(Cc2ccc(I)cc2)c2ccccc12
InChIKey: HSFZFAUBLBVOFW-FMIVXFBMSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Binding affinity to RAD51 (unknown origin) assessed as dissociation constant by SRP assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 465.29, ALogP 4.61, HBA 4, HBD 0, PSA 47.78, QED 0.41
Compound (SMILES): CCc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(Br)c1
InChIKey: ISYQTZMDNGIGHX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 482.35, ALogP 4.16, HBA 5, HBD 0, PSA 55.2, QED 0.56
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCN(C3CCCC3)CC2)CC1
InChIKey: DCCTVOHAPVNITH-JKIUYZKVSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 503.61, ALogP 6.08, HBA 6, HBD 3, PSA 73.31, QED 0.44
Compound (SMILES): CCOC(=O)CCCCCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: SNVIGJOAIHHXLB-SAIGFBBZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 579.62, ALogP 6.55, HBA 6, HBD 3, PSA 114.99, QED 0.18
Compound (SMILES): CC#CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(=O)OC
InChIKey: PRFSMELGALYILG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged KIT D816H mutant (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 491.51, ALogP 3.44, HBA 7, HBD 2, PSA 114.69, QED 0.33
Compound (SMILES): CCOC(=O)Cn1c2ccc(C)cc2c(=O)c2cc(OC)c(C)c(C)c21
InChIKey: BGSVOROMEUZHGP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Potentiation of cGAMP-induced human STING pathway activation expressed in HEK293 cells assessed as cGAMP EC50 at 100 uM incubated for 48 hrs by QUANTI-Blue solution based spectrophotometric analysis (Rvb = 9.77 microM)
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 353.42, ALogP 3.65, HBA 5, HBD 0, PSA 57.53, QED 0.53
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(O[C@@H]2CCOC2)cc(F)c1F
InChIKey: FOWXGAOFDDSSJQ-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.29, ALogP 2.92, HBA 4, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CSSC(C)(C)[C@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NNMRHUJKYQIREP-NMYVUWQISA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from CXCR4 (unknown origin) overexpressed in human CCRF-CEM cells incubated for 1 hrs by gamma-counter
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1010.22
Compound (SMILES): Cc1ocnc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: UGDJRBPYYCIOGU-QHCPKHFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 491.59, ALogP 3.07, HBA 8, HBD 3, PSA 112.75, QED 0.4
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(CCOc2ccc(F)c(F)c2)cn1
InChIKey: YZHBLJWECQTCQE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2B expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.39, ALogP 2.59, HBA 6, HBD 1, PSA 89.89, QED 0.66
Compound (SMILES): COc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cc1
InChIKey: PUYQBFOBGRNWMC-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as binding inhibition constant (Kd) incubated for 10 hrs in presence of atorvastatin-FITC probe by fluorescence polarization analysis
Measurement: Kd = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 494.62, ALogP 4.55, HBA 5, HBD 2, PSA 100.63, QED 0.45
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ncccn3)cc12
InChIKey: VAZPVZZINTZYRE-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 439.52, ALogP 2.75, HBA 6, HBD 4, PSA 129.23, QED 0.21
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n(C3CCCC3)c2n1
InChIKey: XIAYNEJTOVKOSD-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.57, ALogP 3.72, HBA 8, HBD 1, PSA 75.52, QED 0.64
Compound (SMILES): Oc1cc(CCc2ccc(C(F)(F)F)cc2)nc(OCC2CCCCO2)c1
InChIKey: YJGGCXDJWHUJRF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 381.39, ALogP 4.54, HBA 4, HBD 1, PSA 51.58, QED 0.8
Compound (SMILES): COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OO)c3)cn(Cc3ccc(C(=O)NO)cc3)c2c1
InChIKey: RXSBPIFCCGAVSB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 extracted from baculovirus infected Sf9 insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 1408 nM (pChEMBL 5.849999904632568)
Descriptors: MW 492.48, ALogP 3.92, HBA 9, HBD 3, PSA 128.48, QED 0.14
Compound (SMILES): CCCCCCCCCc1cc(O)cc(NCC2CCCCO2)n1
InChIKey: AHKDCDSKVMDNAO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.5, ALogP 5.06, HBA 4, HBD 2, PSA 54.38, QED 0.56
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccccc3)[nH]2)cc1
InChIKey: LVXLXAQAEFGYLU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 377.45, ALogP 2.65, HBA 4, HBD 4, PSA 98.91, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: FUCGSIBOMHPYGL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 374.34, ALogP 3.63, HBA 4, HBD 2, PSA 84.5, QED 0.86
Compound (SMILES): O=[N+]([O-])c1cc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)ccc1Cl
InChIKey: JRVAPSCPGYLORD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 38540 nM (pChEMBL 4.409999847412109)
Descriptors: MW 524.41, ALogP 5.86, HBA 7, HBD 0, PSA 88.54, QED 0.22
Compound (SMILES): CSc1ccccc1NC(=O)CCCCCN(CC(=O)NCc1ccccc1)C(=O)c1ccc(N(C)C)cc1
InChIKey: YCTDGHHTEBZWBO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.74, ALogP 5.43, HBA 5, HBD 2, PSA 81.75, QED 0.21
Compound (SMILES): N#Cc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: KROCJHFRIGWXLE-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.5, ALogP 2.07, HBA 6, HBD 3, PSA 101.28, QED 0.65
Compound (SMILES): Cc1ccc(CCc2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: PIXBANNULHBHIV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 327.42, ALogP 3.83, HBA 4, HBD 1, PSA 51.58, QED 0.88
Compound (SMILES): N=C(N)NCCC[C@H]1CN(CCN(CCN2C[C@H](Cc3c[nH]cn3)N(CCc3ccc(F)cc3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCCC1CCCCC1
InChIKey: JLWPGHBCSQOAAO-QXUSSCGESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 820.12, ALogP 2.69, HBA 7, HBD 9, PSA 213.83, QED 0.04
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(OC5CCN(CCO)CC5)cc4)cc3)c2)cn1
InChIKey: ZFKCLMJKMXMACK-LQJZCPKCSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human Axl (473 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 610.76, ALogP 4.43, HBA 9, HBD 3, PSA 127.76, QED 0.23
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CNC[C@@H]4CCOC4)ccc3OC)c12
InChIKey: SIWRLSGUMAOVRV-GMAHTHKFSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in HEK-Blue hTLR8 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 532.69, ALogP 4.31, HBA 9, HBD 4, PSA 119.48, QED 0.2