lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([C@@H]2CN(C(=O)C[C@H]3CC[C@@H](N)CC3)C[C@H]2c2ccc(C#N)cc2)cn1
InChIKey: MVZRCWPQGPWZOV-DWJNZPNVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3(1-21)K4(Me1) biotin peptide as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 92.24, QED 0.8
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NC4Cc5ccccc5C4)cc3)c12
InChIKey: KFDIBWHWNIGQSX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.46, ALogP 4.22, HBA 3, HBD 3, PSA 82.7, QED 0.5
Compound (SMILES): Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(Cl)c4)nn3)[C@H]2O)cc1
InChIKey: RIOMVVMNYIEDST-IFLJBQAJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-3 expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 447.94, ALogP 2.68, HBA 8, HBD 3, PSA 100.63, QED 0.55
Compound (SMILES): O=C(CSc1nc2cc[nH]c2c(=O)n1-c1ccccc1)NC1CCCCC1
InChIKey: AZKBRTUKQJPDCK-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.49, ALogP 3.25, HBA 5, HBD 2, PSA 79.78, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OCC[C@]2(c3ccccc3)CC[C@H](NC3CC3)CC2)cc1F
InChIKey: HBEHFCQVYTUQRI-FEHRVWHQSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current at -50 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.65, ALogP 5.02, HBA 7, HBD 2, PSA 93.21, QED 0.38
Compound (SMILES): CCCCCNC(=O)Nc1ccc(-c2ccnc3[nH]nc(C)c23)cc1
InChIKey: WNODSYGAOAIJFH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 337.43, ALogP 4.25, HBA 3, HBD 3, PSA 82.7, QED 0.59
Compound (SMILES): Fc1cccc(CC2=N[C@@H](CCCCN3C[C@H](Cc4ccccc4)N(CCc4ccccc4)C3=S)CN2)c1
InChIKey: YABDGLYIQKEODM-KYJUHHDHSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P45446
Assay: Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 528.74, ALogP 5.67, HBA 3, HBD 1, PSA 30.87, QED 0.24
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)N(CC(=O)N3CCC(N)CC3)c3ccc(C#N)cc3)ccc21
InChIKey: ZLRAJAOUSDXVHY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 481.58, ALogP 1.61, HBA 6, HBD 1, PSA 127.81, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCC5CCCCC5)ncnc43)C2)n1
InChIKey: IORBEYRNTKWGRM-HDICACEKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/CyclinA (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 419.53, ALogP 3.66, HBA 7, HBD 2, PSA 97.62, QED 0.63
Compound (SMILES): CN1C2CCC1[C@@H](c1cc(-c3ccc(F)cc3)no1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: JRATXHXGLYFXAD-WKYFEGLOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins by liquid scintillation counting method
Measurement: Ki = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 504.55, ALogP 6.88, HBA 4, HBD 0, PSA 38.5, QED 0.29
Compound (SMILES): N#CC1CCCN(c2ccc([C@@]34c5ccccc5C(=O)N3CCN4C(=O)c3ccc(F)c(F)c3)cc2)C1
InChIKey: FYYDWLXCGYROJZ-NEFVBLPJSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 498.53, ALogP 4.52, HBA 4, HBD 0, PSA 67.65, QED 0.53
Compound (SMILES): CC(C(=O)NCCOc1ccc2ccc(=O)oc2c1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: HZDQGBWBFORQGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 431.46, ALogP 4.9, HBA 4, HBD 1, PSA 68.54, QED 0.33
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N1CCNc2cc(O)ccc2S1
InChIKey: CEEOEORRYAZYLP-GFCCVEGCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as inhibition of LPS-stimulated TNFalpha production
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 311.41, ALogP 2.05, HBA 6, HBD 4, PSA 84.83, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: LLIOXDFZHJSTMG-XCVCLJGOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 386.35, ALogP 2.88, HBA 4, HBD 2, PSA 98.49, QED 0.77
Compound (SMILES): O=C(COc1ccc(-c2cnco2)cc1)Nc1ccc(-c2ccccc2)cc1
InChIKey: OCHXUBOZVDGXJI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.41, ALogP 5.03, HBA 4, HBD 1, PSA 64.36, QED 0.52
Compound (SMILES): Cl.NCc1ccnc(Oc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)c1
InChIKey: PYRQGIOHCHXGEL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 363.37, ALogP 3.28, HBA 5, HBD 3, PSA 114.54, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4nc5c(s4)CN(C)CC5)nc32)c1
InChIKey: YUFAYWQNRFBZQT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged human EGFR L858R/T790M double mutant (696 to 1022 residues) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 473.56, ALogP 3.4, HBA 9, HBD 2, PSA 105.04, QED 0.43
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3C[C@@H](O)[C@@H](O)C3)cc2)c1
InChIKey: AVMNWMSCOPMWAG-WMPKNSHKSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in ADP formation using sphingosine as substrate preincubated for 15 mins followed by substrate addition after 1 hr by transcreener-based fluorescence polarization assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 467.59, ALogP 3.09, HBA 6, HBD 2, PSA 87.07, QED 0.53
Compound (SMILES): C[C@H]1CNCCN1C(=O)c1nc(Nc2cc(C3CC3)[nH]n2)c2cc(Cl)ccc2n1
InChIKey: GPOFFPKHCADYGY-NSHDSACASA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 411.9, ALogP 3.06, HBA 6, HBD 3, PSA 98.83, QED 0.61
Compound (SMILES): Clc1ccc2nc(Cc3nnc(-c4ccccc4)o3)[nH]c2c1
InChIKey: WAHAMADACDIPDR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 310.74, ALogP 3.86, HBA 4, HBD 1, PSA 67.6, QED 0.62
Compound (SMILES): COc1ccc(C2C[Se]c3ccc(Cl)cc3N2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: GNFJQMZESLSJGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane carbonic anhydrase 9 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 523.86
Compound (SMILES): Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)COCC5)ccc3C)ccc2n1
InChIKey: PKYOZVHLKBGHID-UHFFFAOYSA-N
Target: Pirin (SINGLE PROTEIN), Homo sapiens
UniProt: O00625
Assay: Binding affinity to recombinant human pirin by surface plasma resonance method
Measurement: Kd = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 451.53, ALogP 5.43, HBA 4, HBD 2, PSA 80.32, QED 0.43
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCC(=O)NC(C)(C)C(N)=O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UGLVXQVNWHYFMO-URYYLNOGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human HA-tagged SGLT2 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 518.63, ALogP 1.19, HBA 8, HBD 5, PSA 151.34, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: PVAOSZZIBIZSNT-HBLAKGRZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 985.29, ALogP 0.21, HBA 11, HBD 14, PSA 370.59, QED 0.03
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccnc2)cc1OC
InChIKey: PDSRGLUXNFRKQM-FNORWQNLSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 269.3, ALogP 2.99, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.O
InChIKey: XDJUBZFLFDODNF-PPHPATTJSA-N
Target: ATP-binding cassette sub-family C member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15438
Assay: Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 10 mins by membrane vesicle transport assay
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 211.22, ALogP 0.44, HBA 4, HBD 4, PSA 103.78, QED 0.54
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C[C@H](N)C(C)C
InChIKey: IZGVMSAOTUPPMM-OCOCNQEESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting method
Measurement: Ki = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 486.6, ALogP 4.84, HBA 5, HBD 1, PSA 64.79, QED 0.51
Compound (SMILES): CCCCCCN(Cc1ccc(C#Cc2ccc(CCCC)cc2)cc1)c1ccc(O)c(C(=O)O)c1
InChIKey: FQMKKDYJAKJVRO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to SHP2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 483.65, ALogP 7.42, HBA 3, HBD 2, PSA 60.77, QED 0.21
Compound (SMILES): CCCCn1c([C@@H](Cc2ccc(OCCc3ccc(Cl)cc3)cc2)NC(=O)OC(C)(C)C)nc2cc(OCCCN(CC)CC)ccc21
InChIKey: WUFBRKDDXDALDU-PGUFJCEWSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of amyloid beta binding to RAGE (unknown origin) by ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 677.33, ALogP 9.03, HBA 7, HBD 1, PSA 77.85, QED 0.11
Compound (SMILES): O=C(/C=C/c1cnccc1-c1cnn(C(F)F)c1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: OZZYAWZFNLQDDK-ZZXKWVIFSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW480 cells assessed as reduction in IFN-gamma induced STAT1 phosphorylation at Ser727 residues preincubated for 2 hrs followed by IFN-gamma addition measured after 1 hr by In-cell western assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 439.47, ALogP 3.82, HBA 6, HBD 1, PSA 72.28, QED 0.57
Compound (SMILES): COc1ccc(C(=O)CC(=O)CC2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: WGILVPQBGLECSK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 395.5, ALogP 4.15, HBA 5, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc2n1C1CCCC1
InChIKey: JWILUIVAYLRFIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL54
Assay: Inhibition of recombinant human N-terminal His6-tagged TAO2 expressed in sf21 cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 535.65, ALogP 4.78, HBA 8, HBD 4, PSA 141.48, QED 0.15
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1)c1ccccc1
InChIKey: OHVIRCSJFFPEGC-XMMPIXPASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in ADP formation using sphingosine as substrate preincubated for 15 mins followed by substrate addition after 1 hr by transcreener-based fluorescence polarization assay
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 416.52, ALogP 4.47, HBA 4, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc(C2=CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
InChIKey: UNVTWPGKENJFGV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: KDM5 Enzyme Assay: Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing Eu-labeled H3K4me1-2 antibody, and streptavidin-XL665) were purchased from Cis-Bio International. Plates were read on an Envision multi-label plate reader (Perkin Elmer).The HTRF assay mixture contained 2 nM full length KDM5A enzyme, 100 nM H3K4Me3 peptide substrate, 1 uM 2-OG, 100 uM Fe2+, 500 uM ascorbate. 50 mM HEPES pH 7.0 buffer, 0.01% Triton-X 100, 2 mM DTT, 0.25% DMSO at a final volume of 10 uL.The enzyme reaction was carried out at room temperature in black Proxiplate 384-Plus plate (Corning. Costar) within 30 minutes, in the presence of varying concentration of a test compound. At the end of enzyme reaction, 5 uL of 1 mM EDTA were added to quench the reaction and then the detection reagents (5 uL) were added to give final concentrations of 0.5 nM Eu-labeled H3K4me1-2 antibody, and 50 nM streptavidin-XL665. The plates were incubated at room temperature for 60 minutes and then read in the Envision plate reader. The readouts were transformed into % inhibition, and IC50 value of a test compounds was generated by using four parameters curve fitting (Model 205 in XLFIT5, iDBS).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 376.46, ALogP 3.18, HBA 5, HBD 1, PSA 79.7, QED 0.76
Compound (SMILES): Cc1ccc([C@H]2[C@]34NC(=O)C[C@H]3Oc3ccc(C)cc3[C@@H]4O[C@@]23C(=O)N(Cc2ccccc2)c2ccccc23)cc1
InChIKey: MMGSVZPHGLLJTP-LPANQVQLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of GST-tagged human TCPCP expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 = 35830 nM (pChEMBL 4.449999809265137)
Descriptors: MW 542.64, ALogP 5.62, HBA 4, HBD 1, PSA 67.87, QED 0.36
Compound (SMILES): CCCN1CCC(N(Cc2cc(F)cc(C(F)(F)F)c2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: IEHVAXVEGOKCRG-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of human DCN1-mediated cullin neddylation assessed as reduction in transfer of fluorescein-5-maleimide-tagged NEDD8 from N-terminally acetylated human UBE2M to CUL2-CTD measured for 10 sec by pulse-chase assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 505.48, ALogP 6.77, HBA 2, HBD 1, PSA 35.58, QED 0.44
Compound (SMILES): COc1cc(C[C@H]2C[C@H]2C(=O)O)c(Br)c(Br)c1OC
InChIKey: YKKJXISLEKOFOH-POYBYMJQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 6.43 nM (pChEMBL 8.1899995803833)
Descriptors: MW 394.06, ALogP 3.49, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): CCC(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: CURRZLCYQYUXNF-BIVBMVOGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2R expressed in CHO cell membranes assessed as [35S]GTPgammaS binding after 120 mins by liquid scintillation method
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1885.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VXTBDJGLSMXUPG-NBZZMDPYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1020.25
Compound (SMILES): CCCCN(CCCC)C(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccccc3)cc2NC1=O
InChIKey: BZRLHYRRPVWAPY-SSEXGKCCSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 657.81, ALogP 5.96, HBA 7, HBD 3, PSA 129.31, QED 0.16
Compound (SMILES): Cc1ccccc1[S+]([O-])c1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIKey: MPVNUDWJSGHMTK-FXIRQEPWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 343.45, ALogP 3.61, HBA 3, HBD 1, PSA 63.6, QED 0.84
Compound (SMILES): O=C1NCCc2ccc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc21
InChIKey: YMQJMPPHSFJMIF-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) assessed as decrease in lysis of 51Cr-labelled human Jurkat cells by measuring 51Cr release preincubated for 30 mins followed by cell line addition measured after 4 hrs in presence of 0.1% BSA by gamma counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 497.55, ALogP 4.84, HBA 5, HBD 2, PSA 88.16, QED 0.41
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OC(C(=O)N3CCCC3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+]
InChIKey: SFQPYBSZYAAVCF-AWKUHMNGSA-K
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal His-tagged ST6Gal-1 (44 to 406 residues) using CMP-Neu5Ac as substrate after 20 mins by UV/RP-HPLC method
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 514.32, ALogP -2.3, HBA 12, HBD 6, PSA 244.2, QED 0.2
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OC(=O)c1ccc(F)cc1)CC(=O)N2
InChIKey: WJRJPUSRARXKMP-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.37, ALogP 2.23, HBA 8, HBD 2, PSA 127.68, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(C(=O)/C(C#N)=N/Nc3ccc(Cl)c(C(F)(F)F)c3)no2)cc1
InChIKey: JCPHYYUPJLRFDS-WPWMEQJKSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 448.79, ALogP 5.2, HBA 7, HBD 1, PSA 100.51, QED 0.32
Compound (SMILES): O=C1OC(c2ccccc2)CN1Cc1cc(O)c(Cl)cc1Cl
InChIKey: JRDMZVFOGVPJRO-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 mins by TopCount microscintillation counting assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 338.19, ALogP 4.39, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): C[C@@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: OKODMCHGOYUBGY-SNVBAGLBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells after 1 hr by MicroBeta microplate counting method
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 289.21, ALogP 2.5, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: PGVIWADEDHEJGB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 371.49, ALogP 2.75, HBA 7, HBD 1, PSA 62.75, QED 0.87
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1C
InChIKey: MZXTWQCBLHBIKZ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 331.82, ALogP 4.99, HBA 3, HBD 1, PSA 42.23, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccccc3Br)cc1)C2.[Br-]
InChIKey: YUTWYPQLNNJTNV-YLFUTEQJSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 sec by Ellman's method
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 451.34, ALogP 4.62, HBA 3, HBD 0, PSA 39.41, QED 0.42
Compound (SMILES): CCOc1cc(CN2CC3(CC(N4CCC(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: UQRAIIGEZLINAT-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 511.59, ALogP 4.37, HBA 7, HBD 1, PSA 83.83, QED 0.56
Compound (SMILES): Cc1cccc(C(=O)NC(=[Se])Nc2cccc(S(N)(=O)=O)c2)c1
InChIKey: VXIWOFCMGHWQNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 396.33
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CC(N)=O
InChIKey: JMPHASYFQCDHPA-JZVHMONDSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 741.85, ALogP -0.24, HBA 8, HBD 8, PSA 253.14, QED 0.08
Compound (SMILES): C[C@]1(O)CCN(c2c(C#N)c(C(F)(F)F)nc3cc[nH]c23)C1
InChIKey: KPYPGCUCWADQFY-ZDUSSCGKSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins followed by ATP addition measured for 30 mins by pyruvate kinase-lactate dehydrogenase coupled enzyme assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 310.28, ALogP 2.41, HBA 4, HBD 2, PSA 75.94, QED 0.85
Compound (SMILES): O=C1C/C(=N\Nc2nc(C3CCCCC3)cs2)c2ccccc21
InChIKey: AQSSYBAEYQRCIX-HMMYKYKNSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human His-tagged IDO1 expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of kynurenine production using L-tryptophan as substrate after 1 hr by fluorescence assay relative to control
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 325.44, ALogP 4.59, HBA 5, HBD 1, PSA 54.35, QED 0.84
Compound (SMILES): COCCNC(=O)c1sc(-c2cccc3ccccc23)nc1C
InChIKey: BAVZCUNVZZDWDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.42, ALogP 3.65, HBA 4, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): CC1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccccc1
InChIKey: DWSIEQFRDKUDIW-NTEUORMPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 385.46, ALogP 4.82, HBA 3, HBD 2, PSA 60.77, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4cnn(C)c4)cc3c21
InChIKey: CRPPNGLXRWBEIQ-ZDUSSCGKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in insect cells using ERMRPRKRQGSVRRRV peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 372.41, ALogP 4.13, HBA 6, HBD 0, PSA 61.42, QED 0.48
Compound (SMILES): CCOc1cccc(NCC(=O)N/N=C2\CCCc3cnccc32)c1
InChIKey: BABBZKQYMXXXMS-RELWKKBWSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 338.41, ALogP 2.75, HBA 5, HBD 2, PSA 75.61, QED 0.79
Compound (SMILES): Clc1ccc(NCCc2nc(-c3ccncc3)n[nH]2)cc1
InChIKey: LJEPYMIFNDLJRF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 299.76, ALogP 3.17, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CCC1CC2Oc1ncnc(Nc2ccc(S(C)(=O)=O)cc2)c1[N+](=O)[O-]
InChIKey: CFXUTXVWWXEICY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP stimulation measured after 60 mins by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.58, ALogP 3.7, HBA 10, HBD 1, PSA 153.86, QED 0.44
Compound (SMILES): CC(=O)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: TZPWJFBZFIGPET-KYIMJNNYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 548.81, ALogP 7.76, HBA 4, HBD 1, PSA 63.6, QED 0.39
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3cc(OC(F)(F)F)ccc23)s1
InChIKey: OQASTGYBPZQXHT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of full length rat TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 309.27, ALogP 4.06, HBA 4, HBD 1, PSA 61.7, QED 0.78
Compound (SMILES): Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIKey: BUBAMNUHSKQIEN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal GST-tagged TNKS1 (1001 to 1327 residues) expressed in baculovirus infected sf9 cells using TACS-Sapphire as substrate measured after 30 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 3.07, HBA 3, HBD 2, PSA 68.01, QED 0.7
Compound (SMILES): COc1ccc(Oc2cc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)ncn2)cc1
InChIKey: DVQKIDOANTZSNP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 444.54, ALogP 4.08, HBA 6, HBD 0, PSA 67.79, QED 0.59
Compound (SMILES): C[n+]1c2ccccc2c(N)c2ccccc21.F[B-](F)(F)F
InChIKey: OKRHHXVOEYSUHF-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 209.27, ALogP 2.4, HBA 1, HBD 1, PSA 29.9, QED 0.45
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(F)cc2)n1
InChIKey: CJFKGISBMQMNDQ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97571
Assay: Inhibition of calpain-1 in rat hippocampal slices assessed as prevention of NMDA-induced spectrin cleavage preincubated for 30 mins followed by NMDA addition measured after 5 hrs by Western blot analysis
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 457.47, ALogP 2.47, HBA 6, HBD 2, PSA 119.97, QED 0.39
Compound (SMILES): CC1C=C(c2ccnc(N3CCc4c(sc5c4CC(C)(C)C5)C3=O)c2CO)C=C(Nc2ccc(N3CCN(C4COC4)CC3)cc2)C1=O
InChIKey: DFMBLEUYMIOQTO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 665.86, ALogP 5.08, HBA 9, HBD 2, PSA 98.24, QED 0.36
Compound (SMILES): CN(C1CC1)S(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: HOLMYYWTRUCOEO-KLPPZKSPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 350.45, ALogP 0.85, HBA 5, HBD 2, PSA 94.22, QED 0.81
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CCC(C)(C)C)c(=O)n1Cc1ccccc1
InChIKey: QMSIYMFIZYTSBW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.49, ALogP 3.3, HBA 7, HBD 0, PSA 70.53, QED 0.51
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: FFQAZZWXNIAWGV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 52119.47 nM (pChEMBL 4.28000020980835)
Descriptors: MW 452.56, ALogP 2.96, HBA 5, HBD 3, PSA 101.98, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2ccncc2)c1
InChIKey: ZELLDMQPTIPJQD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) as substrate measured after 2 hrs in presence of [33gammaP]ATP by P18 ion exchange chromatographic method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 587.65, ALogP 6.33, HBA 5, HBD 2, PSA 77.57, QED 0.26
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCN1CCCC1
InChIKey: ABOSKQBOCJYUER-WYMLVPIESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 394.52, ALogP 4.6, HBA 4, HBD 1, PSA 50.8, QED 0.47
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIKey: MBMPWSJQWRIKGC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 524.46, ALogP 6.45, HBA 4, HBD 0, PSA 48, QED 0.34
Compound (SMILES): COc1cncc(-n2ncc3cc(F)ccc32)c1
InChIKey: CKWFVAZKRRSUHV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 1299 nM (pChEMBL 5.889999866485596)
Descriptors: MW 243.24, ALogP 2.57, HBA 4, HBD 0, PSA 39.94, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)N(C)C1=O
InChIKey: GOBOQUBZDOONLG-RYRHILDHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 740.91, ALogP 1.93, HBA 7, HBD 7, PSA 210.05, QED 0.09
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: OEHBLKFWGKSFLY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 400.49, ALogP 2.96, HBA 7, HBD 1, PSA 98.41, QED 0.73
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc(-c2ccccc2)c1
InChIKey: UWRAYZPDUUSLFC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 498.45, ALogP 6.35, HBA 4, HBD 1, PSA 44.81, QED 0.37
Compound (SMILES): O=C(CCC#Cc1ccc(O)cc1)NC1=C(C(=O)O)CCCC1
InChIKey: NMJKTRUTPRUSCO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [5,6-3H]-nicotinic acid from recombinant human HCA2 receptor expressed in Flp-IN HEK cell membranes after 2 hrs by microbeta counting method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 313.35, ALogP 2.55, HBA 3, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): c1ccc(CCCN2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: LJYXLCCNDPEXEP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 568.9 nM (pChEMBL 6.25)
Descriptors: MW 480.66, ALogP 4.49, HBA 6, HBD 0, PSA 50.08, QED 0.32
Compound (SMILES): Clc1cccc2sc(NC3=NCC4(CN5CCC4CC5)N3)nc12
InChIKey: TXZIVQGXJRPICW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5-HT3A receptor (unknown origin) assessed as decrease in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 347.88, ALogP 2.79, HBA 6, HBD 2, PSA 52.55, QED 0.83
Compound (SMILES): COc1ccccc1CN(C)CCCOc1cc(O)c2c(=O)c3ccccc3sc2c1
InChIKey: VBZYXEJODPVJRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.55, ALogP 5.03, HBA 6, HBD 1, PSA 59, QED 0.31
Compound (SMILES): Cc1c[nH]c2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c12
InChIKey: ALLCDGFTBTXVRE-HAQNSBGRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 273.38, ALogP 2.55, HBA 4, HBD 2, PSA 56.84, QED 0.9
Compound (SMILES): CCCCCn1c(C)c(-c2ccccc2)c(=O)n(CC(=O)NC(C)(C)C)c1=O
InChIKey: XJAUXZAMCWNQTO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 3.09, HBA 5, HBD 1, PSA 73.1, QED 0.74
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(F)(F)F)cc3)c3c(N)ncnc32)C1
InChIKey: FGSCINMIORUDKX-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 418.42, ALogP 3.67, HBA 6, HBD 1, PSA 89.93, QED 0.7
Compound (SMILES): CN1CCN(c2ccc3c(c2)[C@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: CQQWIHMDQBNBBE-AUSIDOKSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells in presence of (+)-pentazocine by PDSP assay
Measurement: Ki = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 391.52, ALogP 4.01, HBA 4, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)cn1
InChIKey: RONMYLLIYUXIFC-QPJJXVBHSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer 236 binding to GST-tagged CDK19/CycC (unknown origin) after 60 min by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 403.49, ALogP 2.97, HBA 6, HBD 1, PSA 72.28, QED 0.64
Compound (SMILES): COc1cccc(-c2nc(Nc3ccc(F)c(F)c3)c3cccnc3n2)c1
InChIKey: IZBGCQHOOQPKTH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 364.36, ALogP 4.72, HBA 5, HBD 1, PSA 59.93, QED 0.57
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: MJTFHVTXMPHROE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 398.47, ALogP 3.75, HBA 5, HBD 2, PSA 86.8, QED 0.5
Compound (SMILES): Cc1ccc(F)c(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c1
InChIKey: HHVKLIFMKSTWJU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC1 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 75.12 nM (pChEMBL 7.119999885559082)
Descriptors: MW 445.52, ALogP 4.67, HBA 7, HBD 4, PSA 116.24, QED 0.2
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WZSSWJLSXCAZFS-YOQVUSKOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 using 4-nitrophenylacetate as substrate pretreated for 15 mins prior to test by spectrophotometric method
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 552.63, ALogP -0.73, HBA 9, HBD 7, PSA 192.47, QED 0.16
Compound (SMILES): COc1ccc([C@@H](O)P(=O)(O)CC[C@H](N)C(=O)O)cc1[N+](=O)[O-]
InChIKey: HSHWJQGGJKYMDI-UFBFGSQYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at mGlu7 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.25, ALogP 0.67, HBA 7, HBD 4, PSA 173.22, QED 0.3
Compound (SMILES): CCCCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
InChIKey: NIMZTGKDIASYLP-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 502.66, ALogP 5.6, HBA 7, HBD 0, PSA 65.55, QED 0.25
Compound (SMILES): CNC(=O)n1ncc2nccc(Nc3ccnc(-c4cc(Cl)ccc4F)c3)c21
InChIKey: LPQSQEQXYKNLJS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 396.81, ALogP 4.22, HBA 6, HBD 2, PSA 84.73, QED 0.54
Compound (SMILES): CCc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: CLSVZGZTVFYLAS-NTEUORMPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 416.5, ALogP 6.73, HBA 4, HBD 2, PSA 66.76, QED 0.34