lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1
InChIKey: QUTCIOKBWBLIHI-SRMJIJMDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.53, ALogP 1.49, HBA 11, HBD 2, PSA 120.74, QED 0.5
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Cl)cc1Cl
InChIKey: LNUTUGZHBGDTOU-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 421.31, ALogP 5.05, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C(/CS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: RQRNLOFXVRIOQP-GFMRDNFCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 491.98, ALogP 2.6, HBA 6, HBD 2, PSA 135.76, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: BAUMIIPIZWTRRX-BSYVCWPDSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 1605 nM (pChEMBL 5.789999961853027)
Descriptors: MW 443.51, ALogP 2.42, HBA 7, HBD 2, PSA 135.76, QED 0.26
Compound (SMILES): C/C=C1/CN2[C@@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(C)=O)C(=O)OC
InChIKey: DXTJMQCRVFWNBD-FTHDSKJGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor expressed in CHO-K1 cells by radioligand binding assay
Measurement: Ki = 98800 nM (pChEMBL 4)
Descriptors: MW 410.47, ALogP 2.18, HBA 7, HBD 1, PSA 77.1, QED 0.6
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(OCC3CC3)c3ccccc3)c2)c1
InChIKey: PEZVPVUPSJXZCH-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as substrate measured after 5 mins by microplate reader analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 520.56, ALogP 6.12, HBA 5, HBD 2, PSA 82.17, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C(=O)N4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: DRKIXPJVJMUXDS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as reduction in lactate production incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 627.7, ALogP 4.4, HBA 8, HBD 2, PSA 148.48, QED 0.28
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)C(F)(F)F
InChIKey: BKMKVCVTLAKWRB-FBHDLOMBSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant CES2 expressed in mouse NSO cells using 4-NPA as substrate by spectrophotometric analysis
Measurement: IC50 = 610.24 nM (pChEMBL 6.210000038146973)
Descriptors: MW 352.26, ALogP 3.09, HBA 5, HBD 1, PSA 67.76, QED 0.28
Compound (SMILES): O=C1CC(c2ccccc2)Cc2c1cnn2-c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
InChIKey: STNQCWLNJDGHAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 477.97, ALogP 5.24, HBA 5, HBD 1, PSA 81.06, QED 0.43
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCCOCCCCOc3cccc2c3)cc1OC
InChIKey: JLQNKNFGAZQZLQ-FDHYQTMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1B (SINGLE PROTEIN), Homo sapiens
UniProt: P68106
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12.6 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition assay
Measurement: Kd = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 787.99, ALogP 8.64, HBA 10, HBD 0, PSA 111.22, QED 0.21
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: GZADYKQLFNISTG-RCZVLFRGSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) using L-AMC as substrate
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 469.57, ALogP 4.68, HBA 3, HBD 4, PSA 108.21, QED 0.29
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3ncc(-c4ccccc4)n3c2)o1
InChIKey: PMJJGXAEXZHYMI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of FLAG-tagged Tyro3 (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 503.61, ALogP 6.01, HBA 8, HBD 0, PSA 77.28, QED 0.28
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC2CCCCC2)cc1Cl
InChIKey: NZXSWCLCRDCHGN-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to human partial length EP300 (A1040 to G1161 residues) expressed in bacterial expression system by BromoELECT assay
Measurement: Kd = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 479.02, ALogP 6.8, HBA 6, HBD 1, PSA 64.59, QED 0.32
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccc(F)cc1)N(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: BGXDFHLXJXYJEI-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 513.66, ALogP 4.89, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): CCCOc1nncc(-c2cnnc(OCCN(C)C)n2)n1
InChIKey: LPUWNMUGLGACON-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as reduction in midazolam 1-hydroxylase activity by . high-pressure liquid chromatography-tandem mass spectrometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 305.34, ALogP 0.45, HBA 9, HBD 0, PSA 99.04, QED 0.69
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2sc(N)nc2C)cc1
InChIKey: BIZMGZSJEDDVNF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 402.57, ALogP 2.77, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)N/C=C/C=C/c2ccc3c(c2)OCO3)cc1
InChIKey: XKBNOZCUHMWATD-FOWLNKMFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 415.47, ALogP 2.13, HBA 5, HBD 3, PSA 119.75, QED 0.6
Compound (SMILES): CSc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PZHHLVFWYKDPSX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using ZMAL as substrate incubated for 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 378.45, ALogP 4.45, HBA 4, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3ccc(-c4ccc5ncccc5c4)cn23)cc1
InChIKey: AAYFHKFUAWLHMY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of recombinant human CLK4 (128 to end residues) using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 408.46, ALogP 4.49, HBA 5, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): CC(C)OC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC(C)C
InChIKey: BHSQJGIHRTYLNT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 358.42, ALogP 1.02, HBA 7, HBD 2, PSA 124.79, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)CN([C@H](C)CCc1ccc(Cl)c(Cl)c1)C2
InChIKey: QOXCLDKXSCBOOF-CYBMUJFWSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and Sigma-2 receptors were carried out by a commercial contract research organization. For Sigma-1 binding, various concentrations of test compounds from 100 μM to 1 nM were used to displace 8 nM [3H](+)pentazocine from endogenous receptors on Jurkat cell membranes (Ganapathy M E et al. 1991, J Pharmacol. Exp. Ther. 289:251-260). 10 μM Haloperidol was used to define non-specific binding. For Sigma-2 receptors various concentrations of test compounds from 100 μM to 1 nM were used to displace 5 nM [3H] 1,3-Di-(2-tolyl)guanidine from endogenous receptors on membranes from rat cerebral cortex in the presence of 300 nM (+)pentazocine to mask Sigma-1 receptors. (Bowen W D, et al. 1993, Mol. Neuropharmcol 3:117-126). 10 μM Haloperidol was used to define non-specific binding. Reactions were terminated by rapid filtration through Whatman GF/C filters using a Brandel 12R cell harvester followed by two washes with ice-cold buffer. Radioactivity on the dried filter discs was measured using a liquid scintillation analyzer (Tri-Carb 2900TR; PerkinElmer Life and Analytical Sciences). The displacement curves were plotted and the Ki values of the test ligands for the receptor subtypes were determined using GraphPad Prism (GraphPad Software Inc., San Diego, Calif.). The percentage specific binding was determined by dividing the difference between total bound (disintegrations per minute) and nonspecific bound (disintegrations per minute) by the total bound (disintegrations per minute).
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 380.32, ALogP 5.35, HBA 3, HBD 0, PSA 21.7, QED 0.67
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(C)(C)CC4=O)cc2)cc1
InChIKey: KBENNVYLBBNWFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 409.51, ALogP 4.14, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccccc1
InChIKey: IEUNLLQUIVRACN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 368.44, ALogP 1.13, HBA 5, HBD 2, PSA 123.4, QED 0.82
Compound (SMILES): CC1(C)CN(c2cc(C(F)(F)F)cc3cncn23)CC[C@]12NC(=O)NC2=O
InChIKey: UBMTZODMRPHSBC-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Qpatch method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.36, ALogP 2.17, HBA 5, HBD 2, PSA 78.74, QED 0.74
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)nc3c(N)nccn23)n1
InChIKey: PXRMQQANTCUKMP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/CyclinT expressed in baculovirus infected Sf9 cells using YSPTSPSYSPTSPSYSPTSPSKKK as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 321.32, ALogP 2.16, HBA 7, HBD 2, PSA 108.01, QED 0.59
Compound (SMILES): Nc1nccc2c(Br)cc3cc(C(=O)[O-])ccc3c12.[Na+]
InChIKey: QHEXEOIKPFUFSE-UHFFFAOYSA-M
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer 236 binding to GST-tagged CDK19 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kinase binding assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 317.14, ALogP 3.43, HBA 3, HBD 2, PSA 76.21, QED 0.67
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)cc4Cl)CC3)noc2c1
InChIKey: LJDQVOLRQLNUCX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor (unknown origin)
Measurement: Ki = 148.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 488, ALogP 5.1, HBA 6, HBD 0, PSA 50.97, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CN(Cc3ccc(F)cc3)CCS2(=O)=O)cc1
InChIKey: WZOFVGBBJCYAIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 427.52, ALogP 1.12, HBA 5, HBD 1, PSA 100.78, QED 0.74
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3cccc(Cl)c3)cs2)C[C@@H]1O
InChIKey: PKHLGIWBWMPLAR-SUMDDJOVSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured immediately by immunofluorescence assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 523.04, ALogP 2.78, HBA 9, HBD 3, PSA 144.5, QED 0.36
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(-c4ccc(N5CCOCC5)cc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: ASXTXORHWGOEKM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 558.06, ALogP 5.65, HBA 7, HBD 1, PSA 97.31, QED 0.27
Compound (SMILES): Cc1nccc(N2CCCC3CN(C(C)C(=O)Nc4ccc(Cl)cc4)CCC32)n1
InChIKey: FKZCUFMTCZNCJI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.95, ALogP 3.76, HBA 5, HBD 1, PSA 61.36, QED 0.83
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3cc(CO)on3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: BHIJCDLCYUTQCS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to TSPO (unknown origin)
Measurement: Ki = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 506.44, ALogP 5.47, HBA 7, HBD 2, PSA 114.27, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(N2CN(Cc3ccc([N+](=O)[O-])cc3)CCS2(=O)=O)cc1
InChIKey: PONZEZSIZCOULW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 242.2 nM (pChEMBL 6.619999885559082)
Descriptors: MW 426.48, ALogP 0.85, HBA 7, HBD 1, PSA 143.92, QED 0.55
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(S(=O)(=O)C4CCOCC4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: BZUTZGPXMWEYRV-BVSLBCMMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 533.74, ALogP 4.2, HBA 8, HBD 2, PSA 109.58, QED 0.52
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: YFCSEWIAHIPYOK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in human HEK293T cells assessed as inhibition of 17beta-estradiol-induced transcriptional activities by measuring ERE driven reporter gene expression measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1254 nM (pChEMBL 5.900000095367432)
Descriptors: MW 618.75, ALogP 5.98, HBA 6, HBD 3, PSA 133.24, QED 0.2
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCOCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
InChIKey: VCIXIONCIFLLFZ-IZLXSDGUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 573.74, ALogP 4.61, HBA 7, HBD 2, PSA 109.32, QED 0.4
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3oc4ccccc4c3C)cc2)c1C
InChIKey: MDGYEMQZLXSUEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped- flow CO2 hydration assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 440.48, ALogP 4.79, HBA 6, HBD 3, PSA 126.47, QED 0.41
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C)s1
InChIKey: DIHQGMJAKVBZHN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human full length CDK7/Cyclin H using peptide as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 409.56, ALogP 3.8, HBA 8, HBD 3, PSA 78, QED 0.59
Compound (SMILES): CCOC(=O)/C(=N\Nc1cccc(C)c1)C(=O)C(F)(F)F
InChIKey: RXXUZBDXCWVDIB-ZDLGFXPLSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human recombinant CES1 expressed in baculovirus infected BTI insect cells using 4-NPA as substrate by spectrophotometric analysis
Measurement: IC50 = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 302.25, ALogP 2.46, HBA 5, HBD 1, PSA 67.76, QED 0.39
Compound (SMILES): CCCCCCNC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: CKIPXVNSJRXNTQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 340.5, ALogP 2.16, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2ccccn2)CC1
InChIKey: NJMHKVAICPWFEV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2R expressed in human HEK293 cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 414.53, ALogP 2.22, HBA 6, HBD 0, PSA 73.82, QED 0.65
Compound (SMILES): CC(C)[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: OBLQJQOSNYVMTK-SFHVURJKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length His-tagged p110delta/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 445.91, ALogP 4.51, HBA 7, HBD 2, PSA 101.38, QED 0.41
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1)C(=O)C(F)(F)F
InChIKey: HIVZWGFKJDAQNI-MFOYZWKCSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human recombinant CES1 expressed in baculovirus infected BTI insect cells using 4-NPA as substrate by spectrophotometric analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 288.23, ALogP 2.15, HBA 5, HBD 1, PSA 67.76, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(/CS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: SOKBAAUBHYFLBR-ATJXCDBQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 2487 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.52, ALogP 2.62, HBA 6, HBD 2, PSA 118.69, QED 0.44
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=S)N[C@H](C)c1ccccc1
InChIKey: GUTIIYCXIXRNPB-LLVKDONJSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig right atrium histamine H2 receptor assessed as increase in heart rate incubated for 30 mins in presence of cimetidine
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 376.56, ALogP 2.51, HBA 4, HBD 4, PSA 101.35, QED 0.27
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)Cc1cnc3sc-2nn13
InChIKey: DSJDDPDNQHNXLC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using Luciferin-PPXE as substrate at 10 uM preincubated with enzyme and substrate for 5 mins followed by addition of NADPH regeneration system and measured after 60 mins by luminescence method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 532.61, ALogP 3.5, HBA 9, HBD 2, PSA 127.58, QED 0.34
Compound (SMILES): CCOc1nc(C)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C
InChIKey: RWIHAGIHMCWNEH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs in absence of HSA by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.46, ALogP 3.94, HBA 7, HBD 2, PSA 106.85, QED 0.57
Compound (SMILES): Cn1c(SCc2ccc(C(=O)NO)cc2)nnc1-c1ccncc1
InChIKey: ZNXUJLQAZYXZIX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full-length recombinant HDAC6 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 14360 nM (pChEMBL 4.840000152587891)
Descriptors: MW 341.4, ALogP 2.29, HBA 7, HBD 2, PSA 92.93, QED 0.42
Compound (SMILES): CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)c5cn(C6CCCC6)c(=O)n(-c6ccc(F)cc6)c5=O)cc4)ncn3)CC2)CC1
InChIKey: IITRYWKRMYPEEH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human Mer expressed in mouse BaF3 cells assessed as reduction in cell viability incubated for 2 days by cell titer glo assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 711.8, ALogP 4.33, HBA 11, HBD 2, PSA 146.93, QED 0.27
Compound (SMILES): COc1cc2ncnc(Nc3cccc(C(F)(F)F)c3)c2cc1OCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: BAZHYSJCJCDBSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 589.6, ALogP 5.24, HBA 8, HBD 3, PSA 145.53, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(N2CN(Cc3cccc(Cl)c3)CCS2(=O)=O)cc1
InChIKey: WPJIUXHZEUOTEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 317.3 nM (pChEMBL 6.5)
Descriptors: MW 415.92, ALogP 1.6, HBA 5, HBD 1, PSA 100.78, QED 0.82
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)c1
InChIKey: IBYMVEJMMQZALJ-OBNPVOHOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human recombinant CDK12/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 505, ALogP 6.01, HBA 5, HBD 3, PSA 85.94, QED 0.28
Compound (SMILES): CCN(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cc(-c2ccc(C#N)cc2)cc1F
InChIKey: WDLJJVFYUVUBPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 452.47, ALogP 6.07, HBA 6, HBD 1, PSA 88.63, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(O)c(C(=O)Nc2ccc(CN)cc2)c1.Cl
InChIKey: NFUJJMVXDASVHY-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of KLK1 (unknown origin) assessed as release of AMC fluorescent product using H-PFR-AMC as substrate incubated for 30 mins by microplate reader
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 298.39, ALogP 3.4, HBA 3, HBD 3, PSA 75.35, QED 0.81
Compound (SMILES): C[C@@H]1CN(c2cc(=O)[nH]c(N3C[C@@H]4C[C@@H]4[C@@H]3Cc3ccccc3)n2)CCO1
InChIKey: KREZBWKMMRSYDH-UBDQQSCGSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Biological Assay: ATM: Recombinant, full length human FLAG-tagged ATM activity (Eurofins 14-933) was measured in an ELISA for p53 S15 phosphorylation, in a 384 well V-bottom polypropylene plate (Greiner Bio One 781280). Reactions contained 0.75 nM ATM, 25 nM full length myc tagged p53 (Eurofins 23-034), 10 μM UltraPure ATP (Promega V915B) and serial dilutions of inhibitors (0.1% DMSO final) in 25 mM HEPES, pH 7.5. 5 mM MgCl2, 2.5 mM MnCl2, 0.006% Brij-35, 0.5% glycerol, 0.1 mg/ml BSA, 0.5 mM DTT and were allowed to proceed for 30 min at 20° C. 70 mM EDTA final terminated the kinase reactions. An aliquot of the terminated reaction (25 μl) was transferred to a 384-well, high binding microplate (Greiner Bio One 781061), precoated with anti-myc capture antibody overnight (Millipore 05-724) diluted in 1:1000 in PBS, then blocked with Odyssey blocking buffer (LI-COR Biosciences 92740000) for 60 min at 20° C. The terminated reaction was allowed to capture for 2 h at 20° C. Phosphorylation was measured using an antibody specific to p53 S15 phosphorylation (1:5000 Abcam ab38497), anti-rabbit HRP (1:1000 Cell Signalling Technology, 7074) and TMB (ab171522). Antibodies were diluted in Odyssey blocking buffer and incubated for 60 min at 20° C. Three washes with PBS containing 0.05% (v/v) Tween 20 (PBS-T) were performed between each incubation. The TMB reaction was stopped with an equal volume of 0.2 M sulfuric acid and absorbance read at 450 nm on the Perkin Elmer Envision within 30 min of terminating the reaction. The percentage of inhibition was calculated for each concentration of compound using 0.1% DMSO control wells as 0% inhibition and 1 μM KU60019 as 100% inhibition.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 366.46, ALogP 2.06, HBA 5, HBD 1, PSA 61.46, QED 0.9
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIKey: DADGJAZOHPBTCZ-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in antihuman IgE antibody-stimulated CD63 expression preincubated for 30 mins followed by antihuman IgE antibody stimulation and measured after 20 mins by FACS analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 392.47, ALogP 2.03, HBA 8, HBD 1, PSA 101.72, QED 0.71
Compound (SMILES): C/C=C/C(=O)Nc1cc(F)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIKey: WSLTZZHASKFYOG-NTSMAEHXSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human recombinant CDK12/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 130.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 519.02, ALogP 6.32, HBA 5, HBD 3, PSA 85.94, QED 0.26
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3c(c21)CC(=O)N3
InChIKey: KLJVGMZPVZAMEK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 404.37, ALogP 2.84, HBA 5, HBD 1, PSA 84, QED 0.85
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(S(C)(=O)=O)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: RNOGFYURWHXLGG-WDSOQIARSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 463.65, ALogP 3.65, HBA 7, HBD 2, PSA 100.35, QED 0.65
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C(N)c1cccc(Cl)c1
InChIKey: JMXCOZRAISPELW-IQXGBBENSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured immediately by immunofluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 552.08, ALogP 2.55, HBA 10, HBD 4, PSA 170.52, QED 0.29
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](O)CC2)n([C@@H](C)c2ccccc2)n1
InChIKey: LEXSRVMWXAFLMV-BPUTZDHNSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to 6His-Thr-BRD3 (1 to 435 residues) BD2 domain Y348A or Y73A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 370.45, ALogP 1.89, HBA 5, HBD 3, PSA 96.25, QED 0.75
Compound (SMILES): CCCCc1nc(=O)c(C(=O)N2CCC(c3ccc(Cl)cc3)C2)c(O)n1-c1c(OC)cccc1OC
InChIKey: KQIHNPUEKPNRRI-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 512.01, ALogP 4.58, HBA 7, HBD 1, PSA 93.89, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C\c2ccc(F)cc2)cc1
InChIKey: SHZTXZZEIYEWMD-MFOYZWKCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 2369 nM (pChEMBL 5.619999885559082)
Descriptors: MW 321.33, ALogP 1.24, HBA 4, HBD 2, PSA 101.62, QED 0.65
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cccnc4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: NAAAZTBWVPSSHE-VJBMBRPKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 490.65, ALogP 4.92, HBA 7, HBD 2, PSA 96.17, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](C)CSCC(O)CSc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WKGYGELJQPBBCV-VYRBHSGPSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 490.69, ALogP 2.2, HBA 7, HBD 3, PSA 126.56, QED 0.41
Compound (SMILES): CC(C)(NC(=O)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12)C(=O)O
InChIKey: MNGHEAPDIWGAHE-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) using Arg-AMC as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.78, ALogP 4.49, HBA 3, HBD 2, PSA 79.54, QED 0.7
Compound (SMILES): C=CCn1c(SCc2ccc(C(=O)Nc3ccccc3N)cc2)nnc1-c1ccncc1
InChIKey: FJGMSTGHAUPHKC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full-length recombinant HDAC6 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 9960 nM (pChEMBL 5)
Descriptors: MW 442.55, ALogP 4.65, HBA 7, HBD 2, PSA 98.72, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)Nc2oc3ccccc3c2C)cc1S(N)(=O)=O
InChIKey: UJSAMAWQOSGDLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped- flow CO2 hydration assay
Measurement: Ki = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 359.41, ALogP 3.34, HBA 4, HBD 3, PSA 114.43, QED 0.67
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1ccc2c(O)c(NC(=O)c3cccc(CCC(C)C)c3)c(=O)oc2c1
InChIKey: ORSIWLDPEQXZIP-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: IC50 = 97600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 520.61, ALogP 5.45, HBA 6, HBD 3, PSA 125.71, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)CCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XVNUADDOCGTDHD-SIDQARSZSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 902.11, ALogP 0.17, HBA 12, HBD 9, PSA 280.52, QED 0.05
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccccc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: QJJVAUMJKWWKTD-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 476.34, ALogP 5.77, HBA 5, HBD 3, PSA 104.31, QED 0.33
Compound (SMILES): CCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
InChIKey: CRVQQAKZXWAHMX-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length His-tagged p110delta/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 479.47, ALogP 5.02, HBA 7, HBD 2, PSA 101.38, QED 0.35
Compound (SMILES): CC(C)(C)Nc1c(-c2cccc(C(=O)Nc3ccc(F)cc3N)c2)nc2ccccn12
InChIKey: GKGCYVKOTVLEOB-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged/C-terminal His-tagged human recombinant HDAC4 (627 to 1084 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in 7-amino-4-methylcoumarin release measured every 5 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.49, ALogP 5.19, HBA 5, HBD 3, PSA 84.45, QED 0.4
Compound (SMILES): CC1(C)CC(=O)c2cnn(-c3ccc(S(=O)(=O)Nc4ccccc4)cc3)c2C1
InChIKey: WRMMKYXYBZXISR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 395.48, ALogP 3.83, HBA 5, HBD 1, PSA 81.06, QED 0.73
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1cc(C2CCCC2)c(OCc2ccccc2)c(C2CCCC2)c1)C(=O)O
InChIKey: OEIQZOOOTUDSSF-GSLMAQGVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Rlucll-beta-arrestin2 assessed as induction of beta-arrestin2 recruitment to receptor incubated for 30 mins by BRET assay
Measurement: EC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1758.15
Compound (SMILES): CCN(CCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1
InChIKey: JGUOGNSDGFZULK-QGOAFFKASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B by multimode plate reader assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 458.6, ALogP 5.65, HBA 5, HBD 1, PSA 53.01, QED 0.22
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=S)N[C@@H](C)c1ccccc1
InChIKey: GUTIIYCXIXRNPB-NSHDSACASA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 376.56, ALogP 2.51, HBA 4, HBD 4, PSA 101.35, QED 0.27
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])C(=O)C(F)(F)F
InChIKey: PXWCYACVBRUFQF-MFOYZWKCSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human recombinant CES1 expressed in baculovirus infected BTI insect cells using 4-NPA as substrate by spectrophotometric analysis
Measurement: IC50 = 24.12 nM (pChEMBL 7.619999885559082)
Descriptors: MW 333.22, ALogP 2.06, HBA 7, HBD 1, PSA 110.9, QED 0.28
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CC1
InChIKey: IYBHJPNFVKYDOX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13443
Assay: Inhibition of ADAM-9 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 404.9, ALogP 2.07, HBA 4, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)NCCc2c[nH]c3ccccc23)ccc1O
InChIKey: WFZLZUMSNYZMQL-VQHVLOKHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 393.44, ALogP 2.37, HBA 4, HBD 4, PSA 103.45, QED 0.44
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)cnc1-c1nnc(N(C)Cc2ccc3ncc(-c4ccc(CN(C)C)nc4)n3c2)o1
InChIKey: UTBSDUWDAGZLFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of FLAG-tagged Tyro3 (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 562.68, ALogP 4.87, HBA 11, HBD 0, PSA 106.3, QED 0.26
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(C/C=C/CN2C4CCC2c2cc(ccc24)-c2cnc1[nH]2)CC3
InChIKey: WBDNRODMXIVRIW-ANAIMFLESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 555.77, ALogP 6.03, HBA 5, HBD 2, PSA 81.33, QED 0.32
Compound (SMILES): COc1cc2c(NC3CCN(Cc4ccc(C(=O)NO)cc4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: BRSOLPMHTWMRJJ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 enzyme using polydeoxy-inosine polydeoxy-cytosine DNA as substrate incubated for 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 613.76, ALogP 5.87, HBA 9, HBD 3, PSA 112.33, QED 0.1
Compound (SMILES): O=C1c2cc(Cl)c(Cl)cc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: PKODMLACMGNJDC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 390.31, ALogP 3.96, HBA 4, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): Clc1cnc(CNc2ccc3cnsc3c2)s1
InChIKey: IFAKEEVLFSLZPW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK cells assessed as increase in menthol-induced intracellular calcium level measured after 1 hr by FLIPR assay
Measurement: EC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.79, ALogP 4.02, HBA 5, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1cccc(Cl)c1)CC2
InChIKey: DJIHVEIRASRGEQ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma2 receptor(unknown origin)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 436.94, ALogP 4.54, HBA 4, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): O=C(N/C=C/C=C/c1ccc2c(c1)OCO2)Nc1ccccc1C(=O)O
InChIKey: HRFYBSGCABRAKM-OXWOXFIQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 352.35, ALogP 3.46, HBA 4, HBD 3, PSA 96.89, QED 0.72
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCN)C(=O)NCc1ccccc1
InChIKey: GNTZZKMAQQSFOH-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 453.63, ALogP 4.57, HBA 3, HBD 2, PSA 58.36, QED 0.5
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(C(F)(F)F)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: JVGFGDPGTVUOKR-MOVYNIQHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human recombinant CDK12/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.64, ALogP 5.42, HBA 6, HBD 3, PSA 106.25, QED 0.24
Compound (SMILES): CCN(CCCCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1OC
InChIKey: JXDNZESCVUXGPQ-LTGZKZEYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B by multimode plate reader assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 530.71, ALogP 6.82, HBA 6, HBD 1, PSA 62.24, QED 0.12
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ncnc3ccc-2cc13
InChIKey: HNWJIBREVXYDFW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using Luciferin-PPXE as substrate at 10 uM preincubated with enzyme and substrate for 5 mins followed by addition of NADPH regeneration system and measured after 60 mins by luminescence method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 523.57, ALogP 4.41, HBA 7, HBD 2, PSA 123.17, QED 0.33
Compound (SMILES): Clc1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: GQPFOKFRIDVKLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed as reduction in cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 276.77, ALogP 2.53, HBA 3, HBD 2, PSA 43.95, QED 0.89
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccncn4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: PHINIAPYUBKDAN-JBACZVJFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 491.64, ALogP 4.32, HBA 8, HBD 2, PSA 109.06, QED 0.51
Compound (SMILES): COc1ccc2nc(OC)n(CCNC(C)=O)c2c1
InChIKey: OSKMTHQTYBZVLY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells assessed as increase in cAMP production incubated at 37 degreeC by fluorometric method
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 263.3, ALogP 1.19, HBA 5, HBD 1, PSA 65.38, QED 0.88
Compound (SMILES): CCC(=O)N1CCN(Cc2nc3ccccc3n2Cc2cccc(C)c2)CC1
InChIKey: CGOFIQVXLFMZKA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of human ALDH2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometry
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 376.5, ALogP 3.45, HBA 4, HBD 0, PSA 41.37, QED 0.68
Compound (SMILES): CC#C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)OCC12CC(F)(F)C2
InChIKey: UKEKFCISVPCTHV-JOCHJYFZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JL18
Assay: Inhibition of BACE2 in mouse MIN6 cells expressing wild type TMEM27 assessed as reduction in TMEM27 secretion by MSD electrochemiluminescence assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 477.42, ALogP 3.15, HBA 7, HBD 2, PSA 111.72, QED 0.51
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCC3CCN(c4ccc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: QLRMAMBVXWCJDE-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 enzyme using polydeoxy-inosine polydeoxy-cytosine DNA as substrate incubated for 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 517.59, ALogP 4.66, HBA 9, HBD 3, PSA 121.98, QED 0.23