lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: HUBUYJAZUFJDFC-COEBBHIZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 778.04, ALogP 2.03, HBA 7, HBD 8, PSA 194.38, QED 0.05
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cnn(-c3ccc(S(N)(=O)=O)cc3)c2-c2ccccc2)cc1
InChIKey: ZOOBJKVJHXVCFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 512.57, ALogP 2.48, HBA 7, HBD 4, PSA 179.27, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6cccc(Cl)c6)cc5)[nH]c4c3)cc2)CC1
InChIKey: NBJJPRCDCSVMED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full-length recombinant human PAK1 expressed in baculovirus infected Sf9 cells by ADP-Glo Max assay
Measurement: IC50 = 1872.01 nM (pChEMBL 5.730000019073486)
Descriptors: MW 522.05, ALogP 6.55, HBA 4, HBD 2, PSA 64.26, QED 0.27
Compound (SMILES): CC[C@@]1(c2cccc(S(=O)(=O)C3CC3)c2)C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C(F)(F)F)c21
InChIKey: PLHJRUXANGMKHU-HSZRJFAPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human GSK-3beta extracted from baculovirus infected Sf9 cells using biotinylated-phosphorylated glycogen synthase incubated for 100 mins in presence of ATP by TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 493.55, ALogP 5.13, HBA 5, HBD 2, PSA 91.92, QED 0.62
Compound (SMILES): O=C(CCCCCCOc1ccc(-c2ccc3ccccc3n2)cc1)NO
InChIKey: VMJTUDLQDFANRM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using acetylated-peptide substrate by fluorometric assay
Measurement: IC50 = 276.06 nM (pChEMBL 6.559999942779541)
Descriptors: MW 364.45, ALogP 4.74, HBA 4, HBD 2, PSA 71.45, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccc(C#N)cc6)cc5)[nH]c4c3)cc2)CC1
InChIKey: WHKHABRMQYJBSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full-length recombinant human PAK1 expressed in baculovirus infected Sf9 cells by ADP-Glo Max assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.62, ALogP 5.77, HBA 5, HBD 2, PSA 88.05, QED 0.31
Compound (SMILES): N[C@H](CNC(=O)NC(=O)CCN1CCOCC1)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: BBVDNTNVARVNPB-INIZCTEOSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 694.31, ALogP 2.81, HBA 7, HBD 4, PSA 126.15, QED 0.3
Compound (SMILES): Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cn1
InChIKey: PYLNPSVBCTUVAA-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 = 9920 nM (pChEMBL 5)
Descriptors: MW 318.34, ALogP 2.82, HBA 4, HBD 2, PSA 88.32, QED 0.68
Compound (SMILES): CCOc1ccc2c(c1)CC(C(=O)NCc1cc(C(=O)O)c(C)o1)CO2
InChIKey: CXXUYPSEKZAUEW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.38, ALogP 2.55, HBA 5, HBD 2, PSA 98, QED 0.82
Compound (SMILES): Cc1cn2c(-c3ccc(NC(=O)/C=C/CN(C)C)cc3)c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c2cn1
InChIKey: DHCIGYZFMPCQCB-AATRIKPKSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 561.65, ALogP 5.02, HBA 8, HBD 2, PSA 127.74, QED 0.24
Compound (SMILES): O=C(/C=C/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2
InChIKey: WBTFNLMIAIIGMO-ZPUQHVIOSA-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 using benzylamine as substrate measured for 30 mins
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 323.3, ALogP 3.78, HBA 5, HBD 0, PSA 78.67, QED 0.28
Compound (SMILES): CN(C(=O)N[C@@H]1COCC1(F)F)[C@@H](CCc1ccc(F)cc1)c1ccncc1
InChIKey: ZMKLSBJOOQZSEE-ZWKOTPCHSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.41, ALogP 3.57, HBA 3, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCN(C3CCC(F)(F)CC3)CC2)CC1
InChIKey: AIGJQPAVVWBIAZ-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 553.62, ALogP 6.71, HBA 6, HBD 3, PSA 73.31, QED 0.35
Compound (SMILES): Cc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: CEBJIYUNENXTQK-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 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 450.46, ALogP 5.01, HBA 3, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): NC(=O)c1nc(N(c2cnn(CCO)c2)C2CC2)sc1-c1cc(C(=O)N2CCOCC2)c[nH]1
InChIKey: WRFSACCTZNKFRA-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) by mobility shift assay
Measurement: IC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 471.54, ALogP 1.2, HBA 9, HBD 3, PSA 142.6, QED 0.45
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(C(C)(C)N5CCN(Cc6ncc[nH]6)CC5)cc4)cc3)c2)cn1
InChIKey: FNKPNYARDJCTPL-PXLJZGITSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 673.87, ALogP 5.38, HBA 9, HBD 3, PSA 130.22, QED 0.17
Compound (SMILES): Cc1ccc(NC(=O)c2c(O)cc(O)c(Cl)c2CCc2ccccc2Cc2ccc(F)cc2)cc1
InChIKey: UQFBTCRFDVCPAE-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 489.97, ALogP 6.83, HBA 3, HBD 3, PSA 69.56, QED 0.27
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3cc(Cl)cc(Cl)c3)no2)cc1O
InChIKey: IVVBSKSURSLYFK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.2, ALogP 3.23, HBA 6, HBD 3, PSA 125.55, QED 0.59
Compound (SMILES): Cc1cc2[nH]c(=O)c(N)c(-c3ccc(F)c4[nH]ncc34)c2nc1C
InChIKey: RTANBUFKXDWHFE-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 323.33, ALogP 2.8, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccccc1/C=C/C(=O)NO)S2
InChIKey: KJMUJNTURJSCMO-XEWCJNAKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under 470 nm illumination by fluorogenic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.4, ALogP 3.54, HBA 5, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): NC(=O)c1cc(OCc2ccc(-c3ccccc3)cc2)c2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIKey: MTTMSAWSKQZLMH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using para-nitrophenol phosphate substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 568.33, ALogP 6.24, HBA 4, HBD 3, PSA 109.85, QED 0.23
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn(C4CCOCC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: XZKWKUKKVUBBGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 618.63, ALogP 6.98, HBA 7, HBD 1, PSA 58.45, QED 0.24
Compound (SMILES): Cc1oc(CN(C)C(=O)C2COc3ccccc3C2)cc1C(=O)O
InChIKey: XLYJHMLUFJQWJV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 329.35, ALogP 2.5, HBA 4, HBD 1, PSA 79.98, QED 0.93
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1ccc(Br)cc1
InChIKey: NUIWOOVJAWIJBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 282.1, ALogP 1.14, HBA 4, HBD 2, PSA 83.56, QED 0.88
Compound (SMILES): CCCc1ccc(COCc2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: WCVRMYYNBRMVIL-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 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 371.48, ALogP 4.4, HBA 5, HBD 1, PSA 60.81, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)c1cccs1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: UOIVUPJFWALRHG-AWEZNQCLSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 417.58, ALogP 4.36, HBA 6, HBD 2, PSA 71.09, QED 0.57
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCCC(F)(F)F)cc2)cc1
InChIKey: MXOAHDLBTHLFOW-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 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 555.6, ALogP 3.9, HBA 5, HBD 3, PSA 93.78, QED 0.23
Compound (SMILES): O=C1CCCc2cc(C(=O)CSc3nccc(=O)[nH]3)ccc2N1
InChIKey: IYBNDAMTCFTTOZ-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 329.38, ALogP 2.02, HBA 5, HBD 2, PSA 91.92, QED 0.51
Compound (SMILES): Cc1ccc(N2C[C@@H](C)N(c3ncc(NC(=O)c4ccc(-c5cncc(F)c5)nc4)cn3)[C@@H](C)C2)nc1
InChIKey: UWRPCVVZFPLYPN-KDURUIRLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]-105 from amyloid-beta (unknown origin) in human brain homogenate assessed as inhibition constant incubated for 90 mins by radioligand binding assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 498.57, ALogP 4.13, HBA 8, HBD 1, PSA 100.03, QED 0.44
Compound (SMILES): NC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: DRJNBWJGZIXCLQ-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.89, ALogP 3.49, HBA 4, HBD 3, PSA 118.36, QED 0.56
Compound (SMILES): OC1CCN(C(=S)SSc2ccccc2)CC1
InChIKey: KYVHVIZAWOQSCR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.46, ALogP 3.17, HBA 4, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)c3nccn3n2)n1
InChIKey: DSWHDCQZXOPGAC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.38, ALogP 1.91, HBA 8, HBD 1, PSA 90.64, QED 0.78
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(OCc3cn(CCOCCNc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)cc1
InChIKey: WSNRARIHQJBJHC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal 6His/FLAG tagged human recombinant HDAC2 (1 to 488 end residues) extracted from sf9 cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 755.76, ALogP 1.71, HBA 13, HBD 5, PSA 214.98, QED 0.06
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCC(=O)N3)n1
InChIKey: DXAJALIRVJLPMC-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 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 357.44, ALogP 2.58, HBA 5, HBD 2, PSA 91.92, QED 0.47
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)ccc2OC(=O)CCC)c1
InChIKey: DIOPRSZSJFODNE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human ER-beta transfected in human HepG2 cells incubated for 24 hrs by 3xERE-driven luciferase reporter assay
Measurement: IC50 = 29620 nM (pChEMBL 4.53000020980835)
Descriptors: MW 336.43, ALogP 5.22, HBA 3, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@H](C)C(F)(F)F)c(N)c2C(N)=O)cc1
InChIKey: FWZAWAUZXYCBKZ-LLVKDONJSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild type BTK (unknown origin)
Measurement: IC50 = 5.69 nM (pChEMBL 8.239999771118164)
Descriptors: MW 479.43, ALogP 3.43, HBA 6, HBD 3, PSA 125.26, QED 0.45
Compound (SMILES): c1nc(Nc2ccc3[nH]ccc3c2)c2ccc(-c3ccc(N4CCOCC4)nc3)cc2n1
InChIKey: RKNBAWSZRYUAHW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 422.49, ALogP 4.75, HBA 6, HBD 2, PSA 78.96, QED 0.44
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=O)c2cc(C)c(-c3cccc4c(CCCOc5cccc6ccccc56)c(C(=O)O)nn34)c(C)c2)ccc1N[C@H](CCN(C)C)CSc1ccccc1
InChIKey: AKPJKEWUJMXOBG-DIPNUNPCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 870.11, ALogP 9.43, HBA 10, HBD 3, PSA 142.34, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)Cc2nnn[nH]2)CC1
InChIKey: JGFAALHCMGCGBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 296.33, ALogP -0.18, HBA 6, HBD 1, PSA 104.31, QED 0.81
Compound (SMILES): Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: CWEDEWDHUPBOEL-NJAFHUGGSA-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 541.01, ALogP 4.98, HBA 8, HBD 3, PSA 148.33, QED 0.38
Compound (SMILES): CCNNC(=O)c1cc(F)c(CN2c3ccccc3C=Cc3ccncc32)c(F)c1
InChIKey: MBMPOWLIHHLDPN-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 406.44, ALogP 4.44, HBA 4, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): CC[C@@]1(c2cccc(-c3cc(C)ncc3C)c2)C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C(F)(F)F)c21
InChIKey: APPFBHKDVIOWCF-HHHXNRCGSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human GSK-3beta extracted from baculovirus infected Sf9 cells using biotinylated-phosphorylated glycogen synthase incubated for 100 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 494.56, ALogP 6.87, HBA 4, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): Cl.NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCNC(=O)c6nccs6)CC5)C4)ccc23)c1
InChIKey: FJRZEQAQYFWAJF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 705.35, ALogP 5.94, HBA 8, HBD 3, PSA 114.51, QED 0.18
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(F)cc3F)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: GEMFDWWWAPADEO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 574.07, ALogP 6.45, HBA 5, HBD 1, PSA 79.37, QED 0.29
Compound (SMILES): O=C(O)c1ccc(OCC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cc1F
InChIKey: KUZCUEMKILAKBG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) expressed in human HepG2 cells incubated for 24 hrs by cell based analysis
Measurement: EC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 519.4, ALogP 6.65, HBA 5, HBD 1, PSA 75.8, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)cc1
InChIKey: PMXARUJQVSTTGP-LJQANCHMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 471.51, ALogP 3.07, HBA 6, HBD 3, PSA 121.96, QED 0.49
Compound (SMILES): CCC[C@H](NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)N1CCc2sccc2C1
InChIKey: DUKKJDZKLSMCLK-FQEVSTJZSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labeled [3H] (1 to 15 ) from WDR5 (unknown origin) assessed as dissociation constant incubated for 30 mins by fluorescence polarization assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 422.55, ALogP 3.48, HBA 5, HBD 1, PSA 67.23, QED 0.63
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccccc3Br)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: DECAGAZCHBZRMD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 616.99, ALogP 6.93, HBA 5, HBD 1, PSA 79.37, QED 0.25
Compound (SMILES): CC(C)Oc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1cnn([C@H]2CCN(C)C2)c1
InChIKey: JQSKKDIBQSNQHY-FQEVSTJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild-type human EGFR (669 to 1210 residues) expressed in Sf21 cells using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 549.66, ALogP 3.35, HBA 12, HBD 1, PSA 132.95, QED 0.33
Compound (SMILES): CCCc1ccc(CCc2cc(O)cc(OCC3OCC(C)CO3)n2)cc1
InChIKey: NUUWLPHKGWQLCW-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 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 371.48, ALogP 3.91, HBA 5, HBD 1, PSA 60.81, QED 0.76
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(C(=O)c4cccnc4)CC3)C2=O)c(F)c1
InChIKey: ZAWQRGDTGGISGW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 1467.2 nM (pChEMBL 5.829999923706055)
Descriptors: MW 503.53, ALogP 2.82, HBA 6, HBD 2, PSA 106.08, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: ZCKLILHZWBBLHX-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 451.33, ALogP 5.06, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): COc1nn(C)cc1Nc1ncc2scc(-c3cccc(NC(=O)[C@@H](C)N4CCN(C)CC4)c3)c2n1
InChIKey: XTVKVKNSZOOOHR-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-tagged human recombinant JAK2 (804 to end residues) extracted from baculovirus infected in Sf9 cells using IGF1Rtide as substrate preincubated for 15 min followed by substrate addition and measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 506.64, ALogP 3.42, HBA 10, HBD 2, PSA 100.44, QED 0.39
Compound (SMILES): Nc1c(-c2cc(F)c(F)c3[nH]ncc23)c2ncc(Cl)cc2[nH]c1=O
InChIKey: DEVYUERRZCEGIW-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 347.71, ALogP 2.98, HBA 4, HBD 3, PSA 100.45, QED 0.49
Compound (SMILES): O=C1COc2ccc(C(=O)N3CCC(Cc4cccc(F)c4)CC3)cc2N1
InChIKey: MCSPXTCLWHSWDR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 368.41, ALogP 3.25, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)C[C@@]4(O)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C
InChIKey: RMZBEIOECNLYMQ-BIAONDSISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of recombinant human PTP1B using p-NPP as substrate assessed as inhibition constant incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 30690 nM (pChEMBL 4.510000228881836)
Descriptors: MW 502.78, ALogP 6.91, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): Cl.N[C@H]1CC[C@@H](N2CCCCCN3/C(=N/S(=O)(=O)c4ccc(O)c(c4)C2=O)Sc2c(Cl)ccc(O)c23)CC1
InChIKey: DDGCZCLMJQHWKC-VSCHAGRFSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 565.12, ALogP 4.3, HBA 8, HBD 3, PSA 136.53, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)c3nccn3c2n1
InChIKey: HMBKOHMBLCOLTK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) by Z'-LYTE assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 587.59, ALogP 4.94, HBA 10, HBD 2, PSA 115.14, QED 0.24
Compound (SMILES): COc1ccc(-c2c(N)c(=O)[nH]c3cc(Cl)cnc23)c2cn[nH]c12
InChIKey: RTFFMSAFCJUONQ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 2556.6 nM (pChEMBL 5.590000152587891)
Descriptors: MW 341.76, ALogP 2.71, HBA 5, HBD 3, PSA 109.68, QED 0.52
Compound (SMILES): COc1cnn(-c2ccc3nc(-c4cccnc4N)n(-c4ccc5c(c4)CC[C@@H]5NC(=O)c4ccc(O)c(C=O)c4)c3n2)c1
InChIKey: VDOFBYDWGQGNGT-VWLOTQADSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Nano Luc-fused wild type AKT2 (unknown origin) expressed in HEK293 cells using luciferase substrate preincubated for 2 hrs followed by substrate added by NanoBRET Live cell target engagement assay
Measurement: IC50 >= 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 586.61, ALogP 4.19, HBA 11, HBD 3, PSA 163.07, QED 0.23
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(N3CCN(c4ccccc4)CC3)cc2)S1
InChIKey: JYWDJOAEIXUKHM-JXAWBTAJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate by fluorometric assay
Measurement: IC50 = 6729 nM (pChEMBL 5.170000076293945)
Descriptors: MW 365.46, ALogP 3.34, HBA 5, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): COc1ccc2[nH]cc(CNC(=O)c3ccnc(C#N)n3)c2c1
InChIKey: GHINHOSQNOXVIM-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 307.31, ALogP 1.77, HBA 5, HBD 2, PSA 103.69, QED 0.76
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4occc4c3)[nH]2)cc1
InChIKey: NVEXGSNLIUWPBT-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 417.47, ALogP 3.4, HBA 5, HBD 4, PSA 112.05, QED 0.26
Compound (SMILES): CN(CC(F)CN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: VOUYMLXVMNGZAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 421.41, ALogP 1.85, HBA 6, HBD 0, PSA 117.9, QED 0.38
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(Cl)nc2)ccc1O
InChIKey: QSMHEQGZTCFPPH-REZTVBANSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 305.72, ALogP 2.21, HBA 5, HBD 2, PSA 83.81, QED 0.52
Compound (SMILES): Cc1c(-c2ccnc(Nc3cc(F)c4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)c(C2CC2)nn1C
InChIKey: QNYDUHROVNLOKT-OAHLLOKOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using caliper substrate CTD3 by mobility shift assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 463.56, ALogP 4.53, HBA 7, HBD 1, PSA 79.18, QED 0.6
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccnc4ccccc34)[nH]2)cc1
InChIKey: KCHSENGEJVBJNU-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 428.5, ALogP 3.2, HBA 5, HBD 4, PSA 111.8, QED 0.25
Compound (SMILES): Oc1cccc(C(=S)Nc2ccc(O)c(O)c2)c1
InChIKey: OQXHDMNAHPBRTR-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg-1 using L-ARG as substrate incubated for 60 mins by OPA colorimetric analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.3, ALogP 2.59, HBA 4, HBD 4, PSA 72.72, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)cc1
InChIKey: LHZJZHQSRNYSJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 513.6, ALogP 1.5, HBA 7, HBD 3, PSA 126.53, QED 0.44
Compound (SMILES): O=C(c1cnc(N2CCC[C@H](CO)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: GCYDWOAIOQKKAX-AWEZNQCLSA-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 = 164.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 365.5, ALogP 1.99, HBA 6, HBD 1, PSA 65.9, QED 0.89
Compound (SMILES): CCC(C)C(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: SFORPGRFNHTHHM-YKOJAAPOSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 511.52, ALogP 6.22, HBA 4, HBD 3, PSA 88.69, QED 0.37
Compound (SMILES): CN(O)C(=O)CSC(c1cccc(OCCCCCCN2C(=O)c3ccccc3C2=O)c1)P(=O)(O)O
InChIKey: JWFBYEXIZFLUFI-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of Plasmodium falciparum DXR extracted from Escherichia coli using DXP as substrate by NADPH consumption based photometric assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 536.54, ALogP 3.68, HBA 7, HBD 3, PSA 144.68, QED 0.11
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1
InChIKey: PTOHLBJGKPJPOK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal His6-tagged human KIT T670I mutant (551 to 934 residues) 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): CSc1ccc(C[C@H](C)C(=O)O)cc1Nc1nc(N2CC[C@H](N(C)C)C2)cc(C(F)F)c1C#N
InChIKey: LPDOIXPRZOWBJV-HOCLYGCPSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02974
Assay: Inhibition of recombinant His-tagged rat KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 489.59, ALogP 4.76, HBA 7, HBD 2, PSA 92.49, QED 0.49
Compound (SMILES): C=CCNC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: MXFLBUKZKXRPTE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 411.47, ALogP 4.59, HBA 4, HBD 3, PSA 88.05, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: RSSGSXWMZDJOIH-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 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 493.39, ALogP 7.13, HBA 4, HBD 1, PSA 64.36, QED 0.3
Compound (SMILES): Cc1cccc(Cn2nc3c(c2C(=O)NCCCCCCC(=O)NO)CCc2cc(-c4c(C)noc4C)ccc2-3)c1
InChIKey: YIZMLYHXXSIHDS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 555.68, ALogP 5.46, HBA 7, HBD 3, PSA 122.28, QED 0.13
Compound (SMILES): CN1C2CC1CN(c1ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc1)C2
InChIKey: XSKYIXVHFGAIBP-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 441.54, ALogP 3.41, HBA 8, HBD 1, PSA 90.08, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3ccncc3)cs2)c1
InChIKey: NFROEWKWGRSUBH-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of DHX9 in human PBMC assessed as target engagement by measuring circBRIP1 incubated for 24 hrs by Taqman qPCR analysis
Measurement: EC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.46, ALogP 3.43, HBA 5, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): N[C@H](CNC(=O)c1ccc2ccccc2c1)C(=O)O
InChIKey: LZLGOMMSUKAEOX-GFCCVEGCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Agonist activity at GluN1/GluN2C (unknown origin) expressed in xenopus laevis oocytes by two-electrode voltage-clamp method
Measurement: EC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 258.28, ALogP 0.98, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): O=C(NC1(c2cccnc2)CC1)c1cnc(OCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: QUFKHIRAWLAEMU-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Negative allosteric modulation of human GluN1/GluN2C expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.38, ALogP 3.74, HBA 5, HBD 1, PSA 77, QED 0.58
Compound (SMILES): O=C(O)c1ccc(N2CCN(CCCN3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: QRSGZIJEMSDTJK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 393.49, ALogP 2.88, HBA 4, HBD 1, PSA 64.09, QED 0.82
Compound (SMILES): Cc1cc(-c2ccc(C(=O)O)cc2)ccc1OCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1
InChIKey: LNABOTSAKNZRRC-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 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 494.37, ALogP 7.78, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): Cn1cc(-c2cnc(N)c3c2OCCN([C@H]2CCC[C@@H]2OCc2ccc(-c4ccc(C(C)(C)N5CCN(CCO)CC5)cc4)cc2)C3)cn1
InChIKey: JVDWGTWEAFXZTC-ZPGRZCPFSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of N-terminal GST-tagged recombinant human TYRO3 (455 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 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 665.88, ALogP 4.91, HBA 10, HBD 2, PSA 105.14, QED 0.24
Compound (SMILES): Cc1oc(CN(C)C(=O)C2=Cc3cc(Cl)ccc3OC2)cc1C(=O)O
InChIKey: TYCWBIIHHXCSIS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 361.78, ALogP 3.37, HBA 4, HBD 1, PSA 79.98, QED 0.9
Compound (SMILES): Cc1cc2cnn(-c3cnn(C)c3)c2cc1C1C[C@@H]2CN(C3CCCS(=O)(=O)C3)C[C@@H]2C1
InChIKey: GMZCSJJYZSFFAY-DLIHROTGSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 phosphorylation at S935 residue in HEK293 cells incubated for 2 hrs
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 453.61, ALogP 3.07, HBA 7, HBD 0, PSA 73.02, QED 0.61
Compound (SMILES): N#Cc1cccc(CN2CCc3[nH]c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)c3C2)c1
InChIKey: DQSWREBDNVEGNC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human D3 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 microplate counter
Measurement: Ki = 51100 nM (pChEMBL 4.289999961853027)
Descriptors: MW 441.32, ALogP 3.32, HBA 5, HBD 1, PSA 81.89, QED 0.67
Compound (SMILES): Oc1cccc(CN2CCC3(CC2)CC(CCc2ccccc2)CCO3)c1
InChIKey: ZNAURERNLBTDIC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 365.52, ALogP 4.79, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NC(CF)CC(O)c1ccc(Cl)cc1
InChIKey: ASFRLTODYTWPAU-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged full-length recombinant human PIK3CD/PIK3R1 extracted from baculovirus expression system incubated for 1 hr by FRET assay
Measurement: IC50 > 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 485.92, ALogP 4.27, HBA 6, HBD 3, PSA 105.54, QED 0.36
Compound (SMILES): CCCCCCOc1cccc(C(SCC(=O)N(C)O)P(=O)(O)O)c1
InChIKey: YZIQGTUECDVLCI-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of Plasmodium falciparum DXR extracted from Escherichia coli using DXP as substrate by NADPH consumption based photometric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 391.43, ALogP 3.4, HBA 5, HBD 3, PSA 107.3, QED 0.23
Compound (SMILES): CC#CCn1cc(N(CC2CC2(F)F)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: DCZCSPPWSQDLEA-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of Aurora Kinase C (unknown origin) by mobility shift assay
Measurement: IC50 = 231.8 nM (pChEMBL 6.630000114440918)
Descriptors: MW 487.54, ALogP 2.95, HBA 7, HBD 2, PSA 113.14, QED 0.47
Compound (SMILES): Clc1cnc(-n2cnc3ccccc32)nc1O[C@@H]1CCNC1
InChIKey: RTLRGXRMFWELCG-SNVBAGLBSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of eIF4E phosphorylation at Ser209 residue in human MV4-11 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 315.76, ALogP 2.21, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NC3CC3)c2)c1)Nc1cccc2ccccc12
InChIKey: FKGGZDOYPSVHMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 411.47, ALogP 4.56, HBA 4, HBD 3, PSA 88.05, QED 0.45
Compound (SMILES): COc1cccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)c1
InChIKey: DHMPMLUUMJASQO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 15280 nM (pChEMBL 4.820000171661377)
Descriptors: MW 474.99, ALogP 5.31, HBA 6, HBD 0, PSA 54.63, QED 0.36
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)N(C(=O)c1cc3cnccc3[nH]1)CC21CCN(C)CC1
InChIKey: YCVQCWYGVWZIIZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes in presence of NADPH measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.58, ALogP 4.77, HBA 5, HBD 1, PSA 70.69, QED 0.44
Compound (SMILES): CCc1ccc(C(=O)/C=C/c2cc(C(=O)O)ccc2O)cc1
InChIKey: JYAQWWIYSRVBQL-VQHVLOKHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Non-competitive inhibition of xanthine oxidase (unknown origin) assessed as inhibition constant using xanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 0.663 nM (pChEMBL 9.180000305175781)
Descriptors: MW 296.32, ALogP 3.55, HBA 3, HBD 2, PSA 74.6, QED 0.65
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIKey: RYKRXUZWUVDWLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 540.71, ALogP 4.45, HBA 8, HBD 3, PSA 135.72, QED 0.34
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2cccc(-c3ccccc3)c2)CC1
InChIKey: CYRGUPLYZBDIMV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 425.58, ALogP 4.85, HBA 3, HBD 0, PSA 26.79, QED 0.57