lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)C[C@H]2Cc2ccccc2)cc1
InChIKey: SUABTRANGSWJMA-OAQYLSRUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1206.9 nM (pChEMBL 5.920000076293945)
Descriptors: MW 499.61, ALogP 2.09, HBA 5, HBD 1, PSA 117.85, QED 0.56
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)s2)cc1
InChIKey: RXPZPQWOPKSQEM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 518.64, ALogP 4.88, HBA 6, HBD 1, PSA 79.31, QED 0.41
Compound (SMILES): CCc1nc2c(N3CCNCC3)ccnc2n1Cc1cccc(F)c1
InChIKey: VVFMFUGAHRAYJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 339.42, ALogP 2.59, HBA 5, HBD 1, PSA 45.98, QED 0.79
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCNCc1ccc2ccccc2c1
InChIKey: AOIVEVNYGYOZSP-ACRUOGEOSA-N
Target: Dipeptidyl peptidase IV (SINGLE PROTEIN), Porphyromonas gingivalis
UniProt: O31048
Assay: Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in Escherichia coli using Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 405.51, ALogP 3.23, HBA 5, HBD 2, PSA 130.91, QED 0.29
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCc4ccccc4)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: XRJAWCZUBGLILM-FXNYBQPYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 3673.44
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)CCN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIKey: SLBUZTZXRPRDNX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 1105 nM (pChEMBL 5.960000038146973)
Descriptors: MW 520.61, ALogP 4.52, HBA 5, HBD 1, PSA 95.6, QED 0.55
Compound (SMILES): COc1ccc(CCN(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1OC
InChIKey: VOWXLGYRQVNUQQ-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 469.05, ALogP 6.52, HBA 5, HBD 0, PSA 24.94, QED 0.36
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ncc(C#N)cc3F)ccc2F)N=C(N)CO[C@@H]1F
InChIKey: PASVPQXUHXFXJX-ZWKOTPCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP derived polypeptide harboring Lys-Met/Asn-Leu mutation as substrate by FRET assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 389.34, ALogP 2.38, HBA 6, HBD 2, PSA 113.39, QED 0.84
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)ccc2-c2nnn[nH]2)cc1
InChIKey: LSDKEGHHJAOTNT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 374.2, ALogP 2.89, HBA 5, HBD 2, PSA 92.79, QED 0.73
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)Cc2cccc(OCC3CCCCC3)c21
InChIKey: YSFZIQICGYPDCQ-CPNJWEJPSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.44, ALogP 5.17, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): Cc1nn(-c2ccccc2)c(Sc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)c1/C=N/NC(N)=O
InChIKey: XRPFQLPVHHICKS-IPPBACCNSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by spectrophotometric analysis
Measurement: IC50 = 41.64 nM (pChEMBL 7.380000114440918)
Descriptors: MW 510.58, ALogP 3.98, HBA 7, HBD 4, PSA 157.07, QED 0.19
Compound (SMILES): C[C@H](Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)Nc1ccc(Br)cc1
InChIKey: AHBFRDFGJZRTEK-ZDUSSCGKSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at Adenosine receptor subtype 2B in human RBC assessed as change in erythrocyte morphology incubated for 3 hrs with occasional gentle stirring for every 30 min measured for every 12 hrs by microscopic analysis
Measurement: Ki = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 497.35, ALogP 3.4, HBA 6, HBD 2, PSA 98.12, QED 0.44
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)n(C)n3)c12
InChIKey: HTHROFWYBAOOJQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 417.47, ALogP 4.49, HBA 8, HBD 2, PSA 106.68, QED 0.44
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(Br)cc5OC(F)(F)F)CC4)cc3)cc2n1
InChIKey: TZWYOSPYPXTORG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 586.37, ALogP 5.9, HBA 6, HBD 3, PSA 119.23, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)CN2CCN(Cc3ccc4c(c3)CN(C(=O)c3cc(C(C)C)c(O)cc3O)C4)CC2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: KAALIBYKULTZPV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 940.52, ALogP 6.37, HBA 14, HBD 6, PSA 218.66, QED 0.06
Compound (SMILES): C/C(=C\CCP(=O)([O-])Oc1cccc2ccccc12)CO.[Na+]
InChIKey: JOKIBWBNSVZRDU-AWFSDRIXSA-M
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human PBMC-derived Vgamma9Vdelta2 T cells assessed as induction of interleukin 2 stimulated cell proliferation by measuring increase in CD3 positive cells incubated for 3 days followed by 11 days incubation post compound wash out with subsequent stimulation with IL-2 every 3 days measured after 14 days by flow cytometry
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 306.3, ALogP 3.73, HBA 3, HBD 2, PSA 66.76, QED 0.63
Compound (SMILES): Cc1nc(Nc2c[nH]nc2C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c2ccsc2n1
InChIKey: ALEZCRRQACAHPG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 by Hotspot assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 462.58, ALogP 3.47, HBA 8, HBD 3, PSA 102.07, QED 0.4
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c(F)c1
InChIKey: TWINRHZBWTXHQZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 339.29, ALogP 4.18, HBA 4, HBD 0, PSA 39.42, QED 0.66
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccccc2)s1
InChIKey: PGZGQAUICPGCAT-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 266.37, ALogP 3.94, HBA 3, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): O=C(c1ccc(F)c(O)c1)c1ccc2cc(O)ccc2n1
InChIKey: LFPJLZMPNUGKCT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPX1
Assay: Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NAD measured continuously for 15 mins by fluorimetric method
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 283.26, ALogP 3.02, HBA 4, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(Cl)ccc12
InChIKey: KTWVNLHVTKIKRE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake after 2 hrs by fluorescence assay relative to control
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 354.88, ALogP 5.43, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CCN(Cc1ccccc1)C(=O)CSc1nnc(C)n2c1cc1sc(C)cc12
InChIKey: CWEYUFYJBQDXFI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex membranes after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 122.5 nM (pChEMBL 6.909999847412109)
Descriptors: MW 410.57, ALogP 4.7, HBA 6, HBD 0, PSA 50.5, QED 0.43
Compound (SMILES): COc1cccc(CNc2nc(N)c3nc(-c4cccs4)sc3n2)c1
InChIKey: DZBPQTHYQQLPHZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 369.48, ALogP 4.02, HBA 8, HBD 2, PSA 85.95, QED 0.55
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccccn5)c4)s3)ccc2C1=O
InChIKey: XYXCUYWYDAQMKW-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 462.56, ALogP 4.26, HBA 6, HBD 1, PSA 92.26, QED 0.48
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(O)cc(-c3cc4c(O)cc(O)cc4o3)c(CC=C(C)C)c2O1
InChIKey: CHBPBJKGYCNSLI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using thiocholine as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 460.57, ALogP 7.64, HBA 5, HBD 3, PSA 83.06, QED 0.33
Compound (SMILES): COc1cccc(Nc2nc(-c3cccc(C(F)(F)F)c3)nc3ccc([N+](=O)[O-])cc23)c1
InChIKey: SCJLQUVHFRMLKF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 440.38, ALogP 5.98, HBA 6, HBD 1, PSA 90.18, QED 0.3
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCc4cc(O)no4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: HHWQAUXWWUUORX-CPNWAXGVSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 1 hr by TR-FRET assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 459.67, ALogP 5.58, HBA 5, HBD 3, PSA 86.72, QED 0.54
Compound (SMILES): CN(C)/C=N/c1ncnc2c1ncn2CC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: BRJJFRIYSWVUDW-BHGWPJFGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 1962.6 nM (pChEMBL 5.710000038146973)
Descriptors: MW 430.49, ALogP 0.05, HBA 8, HBD 2, PSA 148.46, QED 0.38
Compound (SMILES): CCCCc1cc(O)c(C(=O)NCC(=O)O)c2ncnn12.Cl
InChIKey: MGMFRCYVYHXFKA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincubated for 10 mins followed by human VBC complex addition in presence of 2-oxoglutarate by HTRF assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 292.3, ALogP 0.59, HBA 6, HBD 3, PSA 116.82, QED 0.72
Compound (SMILES): N#Cc1c(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)nc(S)nc1-c1ccccc1
InChIKey: ZHLFFUUYTDOVSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) assessed as decrease in Cdc25C phosphorylation at Ser216 by ELISA based spectrophotometric analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 464.51, ALogP 4.74, HBA 7, HBD 3, PSA 130.57, QED 0.25
Compound (SMILES): CNCCCCC(N)C(=O)N1CCCC1
InChIKey: SYIUMZANTBVPEG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase IV (SINGLE PROTEIN), Porphyromonas gingivalis
UniProt: O31048
Assay: Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in Escherichia coli using Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 213.32, ALogP 0.33, HBA 3, HBD 2, PSA 58.36, QED 0.62
Compound (SMILES): COc1ccc(NC2(c3cccc(Cl)c3)C(=O)N(C3CCCCC3)C(=O)/C2=C/c2ccccc2)cc1OC
InChIKey: NJXIPXYHLAKQGK-ITYLOYPMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 531.05, ALogP 6.45, HBA 5, HBD 1, PSA 67.87, QED 0.28
Compound (SMILES): O=C(Nc1cc(-c2ccc3cc[nH]c3c2)cc2[nH]ncc12)c1ccccn1
InChIKey: VHXRPEQBBZVPFA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.39, ALogP 4.36, HBA 3, HBD 3, PSA 86.46, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)c2ccc(O)c(C(C)C)c2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: BKGPJIJPJFIINT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 667.19, ALogP 6.01, HBA 10, HBD 5, PSA 171.64, QED 0.12
Compound (SMILES): CCOC(=O)c1c(C)oc2c1C(=O)c1ncccc1C2=O
InChIKey: LIJHQCSZRUQOGG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 285.25, ALogP 1.94, HBA 6, HBD 0, PSA 86.47, QED 0.67
Compound (SMILES): CN[C@H]1CC[C@@H](n2cc(-c3cccc(N)c3C)c3cc(C#N)c(C)cc32)CC1
InChIKey: YVGNCLUAMJIPOL-KDURUIRLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) using H3K4me1 as substrate incubated for 30 mins followed by substrate addition measured after 60 mins in presence of FAD by LC-MS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 372.52, ALogP 5.08, HBA 4, HBD 2, PSA 66.77, QED 0.63
Compound (SMILES): O=c1c(Br)c(C(F)(F)F)[nH]c2c(Br)cccc12
InChIKey: JBSIIWDZRPFUMO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human full length NPP1 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 370.95, ALogP 4.07, HBA 1, HBD 1, PSA 32.86, QED 0.74
Compound (SMILES): COc1ccccc1CNCCCCCCNC(=O)c1cc(Cl)nc(Cl)c1
InChIKey: IRZDPXVHGNXLGP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 410.35, ALogP 4.48, HBA 4, HBD 2, PSA 63.25, QED 0.42
Compound (SMILES): CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OC3CCCCC3)c2n1
InChIKey: JUJKZVYPOONFKZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 569.63, ALogP 5.84, HBA 8, HBD 2, PSA 115.33, QED 0.27
Compound (SMILES): Cc1cc(-c2cc(F)cc(F)c2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: BYNRVAUPJHWXBV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 using poly (rA)/anoligo (dT)16 as template/primer assessed as inhibition of biotin-dUTP incorporation after 40 mins by Pico-Green staining based fluorescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 427.46, ALogP 6.4, HBA 5, HBD 2, PSA 73.63, QED 0.39
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ncc(Cl)cc3F)cc21
InChIKey: WXUQREAZTHUSGZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 427.82, ALogP 4.83, HBA 6, HBD 1, PSA 86.47, QED 0.47
Compound (SMILES): N#Cc1ccc(OC[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@H]2O)cc1F
InChIKey: BXJNNQDYLWMHBF-YVEFUNNKSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK/AC9 or HEK MSR2 cells assessed as inhibition of PF-04674114-induced Ca2+ flux pre-incubated for 10 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 445.3, ALogP 3.06, HBA 5, HBD 1, PSA 90.63, QED 0.76
Compound (SMILES): Oc1cccc(Cl)c1-c1cncn1Cc1cc2cc(F)ccc2[nH]1
InChIKey: TXHSBJADEHBGOG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as reduction in kynurenine production after 30 mins
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 341.77, ALogP 4.58, HBA 3, HBD 2, PSA 53.84, QED 0.57
Compound (SMILES): Clc1cccc(Cn2c(-c3cccs3)nc3c(N4CCNCC4)ccnc32)c1
InChIKey: YHMKJORXLRLPKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 409.95, ALogP 4.27, HBA 6, HBD 1, PSA 45.98, QED 0.55
Compound (SMILES): CN1CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@H](O)C1
InChIKey: SWQZQGXFKNCUKD-JEEUTQCASA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 550.99, ALogP 4.86, HBA 7, HBD 1, PSA 78.67, QED 0.47
Compound (SMILES): Cn1cc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc2)cn1
InChIKey: IRROXHPBMSLEFY-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 465.5, ALogP 3.77, HBA 6, HBD 1, PSA 80.12, QED 0.62
Compound (SMILES): O=C(O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIKey: XKPJAYXICQQVTD-UHFFFAOYSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as substrate measured over 30 mins in presence of 14.3.3beta and epsilonNAD+ by fluorescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 264.31, ALogP 1.49, HBA 4, HBD 2, PSA 83.05, QED 0.88
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc(Cl)cc3)C(=O)O2)cc1
InChIKey: QUTRNEOYUSHTBW-MHWRWJLKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 402.83, ALogP 3.27, HBA 6, HBD 1, PSA 82.06, QED 0.59
Compound (SMILES): COc1ccccc1S(=O)(=O)NC(CC(=O)O)c1ccc(C(C)(C)C)cc1
InChIKey: DZQFIHRATXQXGM-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.49, ALogP 3.49, HBA 4, HBD 2, PSA 92.7, QED 0.75
Compound (SMILES): O=S(=O)(Nc1ccc(C2(O)CSC(=S)N2Cc2cccnc2)cc1)c1ccc2ccccc2c1
InChIKey: QCGKSSDJJQFMFK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 507.66, ALogP 4.71, HBA 6, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: MYYHCDGEKLLKBO-WAMSRJCLSA-N
Target: Hyaluronan mediated motility receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O75330
Assay: Inhibition of C-terminal His-tagged 7 kDa RHAMM (unknown origin) binding to HA after 240 secs by SPR method
Measurement: Kd = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1354.3
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=S)Nc4ccc(Cl)c(Cl)c4)cc3)c12
InChIKey: ZCGKVBJAWNXBSX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly E4Y1 substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 7.66 nM (pChEMBL 8.119999885559082)
Descriptors: MW 428.35, ALogP 5.93, HBA 3, HBD 4, PSA 78.76, QED 0.3
Compound (SMILES): CO[C@@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: MIPCEALSEKXIDY-VZXIVJASSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 398.59, ALogP 4.32, HBA 4, HBD 0, PSA 24.94, QED 0.76
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=S)Nc4ccc(Cl)cc4Cl)cc3)c12
InChIKey: ANJMTRKKSQNBTH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly E4Y1 substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 24.33 nM (pChEMBL 7.610000133514404)
Descriptors: MW 428.35, ALogP 5.93, HBA 3, HBD 4, PSA 78.76, QED 0.3
Compound (SMILES): CCOC(=O)c1nc2ccccc2nc1Nc1ccc2[nH]ccc2c1
InChIKey: VRZHPOPHDHLWPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1 expressed in bacterial expression system using histone H1 as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 4.03, HBA 5, HBD 2, PSA 79.9, QED 0.55
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(-c5nnn(C)n5)ccc43)c3ccccc3)cc2)CC1
InChIKey: REMWVXFHAPBPEU-ZIADKAODSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 563.67, ALogP 3.02, HBA 9, HBD 2, PSA 111.52, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: YJNBLIDDFWLIGI-YFWBWJTRSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1161.38
Compound (SMILES): CCCCCCCCCCOc1cc(C(=O)NCC(C)O)ccc1OC
InChIKey: WJULAKFSOLODDM-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 85200 nM (pChEMBL 4.070000171661377)
Descriptors: MW 365.51, ALogP 4.33, HBA 4, HBD 2, PSA 67.79, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCCCC(=O)NO)CC4)cc3)n2)cc1
InChIKey: SCSHBEROSVMMGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 567.67, ALogP 2.88, HBA 9, HBD 5, PSA 165.65, QED 0.13
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(COc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)C
InChIKey: ABUATJUYOFRPHD-NRFANRHFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 482.51, ALogP 2.74, HBA 6, HBD 3, PSA 126.32, QED 0.45
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NC[C@H](O)CO
InChIKey: SQWPYMHLYZKCEN-FDDCHVKYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 540.64, ALogP 2.03, HBA 8, HBD 5, PSA 157.55, QED 0.18
Compound (SMILES): CCOc1cnc(NS(=O)(=O)c2cccc(Cl)c2Cl)c(OC)n1
InChIKey: AGFSXEHQJPFTGW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 378.24, ALogP 2.99, HBA 6, HBD 1, PSA 90.41, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)CN(C1CCC3(CC1)O[C@@H](CCO)Cc1ccccc13)CC2
InChIKey: LETPUYKGMCRTEV-ZDNIZFJCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 437.58, ALogP 4.22, HBA 5, HBD 1, PSA 51.16, QED 0.76
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)OC4CCCCC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: VIXQGIIUYKKOIE-SZLLISCQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 517.8, ALogP 6.7, HBA 4, HBD 3, PSA 78.79, QED 0.37
Compound (SMILES): Cn1cc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)nn1
InChIKey: NMIDNEFOBSJZBW-QAPCUYQASA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 487.45, ALogP 3.38, HBA 6, HBD 1, PSA 80.12, QED 0.56
Compound (SMILES): Fc1ccc(Nc2nc(N3CCOCC3)c3nc[nH]c3n2)cc1
InChIKey: KPXPXKOSEYWROL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using Cdc25 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 314.32, ALogP 2.07, HBA 6, HBD 2, PSA 78.96, QED 0.77
Compound (SMILES): COc1ccc(CCN2CCCN(C3c4ccccc4CCc4ccccc43)C2)cc1
InChIKey: OPWAMADAQVDWJQ-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 412.58, ALogP 5.09, HBA 3, HBD 0, PSA 15.71, QED 0.58
Compound (SMILES): CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: ACSQLTBPYZSGBA-GMXVVIOVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 357.41, ALogP 0.7, HBA 6, HBD 2, PSA 106.98, QED 0.62
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCCC3)cc2)[C@H]1NC(C)=O
InChIKey: MVOJTTLXXQHARV-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 443.59, ALogP 3.24, HBA 5, HBD 3, PSA 90.9, QED 0.51
Compound (SMILES): C[C@H]1CCc2c(cc(Br)c(F)c2Br)N1C=S
InChIKey: HRJAGBWLKOKNPD-LURJTMIESA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Inhibition of recombinant human GST-tagged EPAC1 (149 to 881 residues) expressed in Escherichia coli Rosetta 2(DE3) assessed as reduction in guanine nucleotide exchange activity using BODIPY-labeled GDP loaded Rap1A by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.08, ALogP 4.45, HBA 1, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): Cc1cccnc1NC(=O)C1(c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)CCCC1
InChIKey: ISBSKSBYYBMNPA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 440.47, ALogP 6, HBA 4, HBD 2, PSA 66.91, QED 0.51
Compound (SMILES): Cc1c(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12
InChIKey: ILGXMOUJVRIKDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 522.97, ALogP 5, HBA 6, HBD 2, PSA 132.61, QED 0.31
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2Cc3ccccc3C2=O)CN1
InChIKey: XYDGOXJJDFKAAT-QFQXNSOFSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 541.67, ALogP 3.75, HBA 5, HBD 1, PSA 68.78, QED 0.51
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](C4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: QEITUNTXHQTCMZ-QTIHEQRVSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 3724.49
Compound (SMILES): NC1CCCC(C(=O)Nc2ccc3[nH]nc(Nc4cccc5ncccc45)c3c2)C1
InChIKey: DNAOYMQGESKHSQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 400.49, ALogP 4.31, HBA 5, HBD 4, PSA 108.72, QED 0.41
Compound (SMILES): O=S(=O)(c1cc(Cl)c(O)c2ncccc12)C1CCCC1
InChIKey: KUYRRWBHFLIXHG-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 311.79, ALogP 3.31, HBA 4, HBD 1, PSA 67.26, QED 0.92
Compound (SMILES): C/C(=N\NC(N)=S)c1cccc2c1CCCC2
InChIKey: WZYPVMFLRVORCV-OQLLNIDSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 2382 nM (pChEMBL 5.619999885559082)
Descriptors: MW 247.37, ALogP 2.12, HBA 2, HBD 2, PSA 50.41, QED 0.48
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)N(C)c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: UCIGDQGRBJJTDP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 598.75, ALogP 3.48, HBA 9, HBD 0, PSA 91.34, QED 0.37
Compound (SMILES): CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN6CCC(O)CC6)nc5)cc4c32)C1
InChIKey: ZQKYZERVQABQGI-DKXQDJALSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 517.63, ALogP 3.53, HBA 9, HBD 1, PSA 94.64, QED 0.36
Compound (SMILES): CC(C)c1nc2c(N3CCNCC3)ccnc2n1Cc1ccc(Cl)cc1
InChIKey: KZEQWEHAFLKFMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 369.9, ALogP 3.67, HBA 5, HBD 1, PSA 45.98, QED 0.76
Compound (SMILES): COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1/N=C/c1ccc(Cl)cc1
InChIKey: DRSUSZVETIFRMC-FDAWAROLSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 530.03, ALogP 6.57, HBA 8, HBD 1, PSA 81.1, QED 0.26
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)c(O)c2)o1)Oc1ccc(Oc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: KQAODRKONRBWNB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant GST-tagged PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 21370 nM (pChEMBL 4.670000076293945)
Descriptors: MW 542.57, ALogP 6.22, HBA 10, HBD 2, PSA 124.14, QED 0.09
Compound (SMILES): OC(Cn1ccnc1)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: SFYKLALUASYOOU-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley albino rat spleen microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 328.8, ALogP 3.85, HBA 4, HBD 1, PSA 47.28, QED 0.75
Compound (SMILES): CNC(=O)CN(Cc1ccc(F)cc1)C(=O)[C@H]1CC[C@@H](NC(=O)Cc2sc3ccccc3c2C)CC1
InChIKey: OGRLXIDPURNQSU-GRGXKFILSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Binding affinity to Mycobacterium tuberculosis InhA in presence of NADH by surface plasmon resonance assay
Measurement: Kd = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 509.65, ALogP 4.34, HBA 4, HBD 2, PSA 78.51, QED 0.47
Compound (SMILES): CN(C)c1ccc(C2NC(=S)Nc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: JJRQLEQTWXNCLT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine as substrate pretreated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 353.5, ALogP 3, HBA 4, HBD 3, PSA 66.21, QED 0.72
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](NCC(F)(F)F)CC3)c1
InChIKey: YCQDWICYKWIDCT-PKTZIBPZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 522.59, ALogP 3.57, HBA 6, HBD 2, PSA 85.25, QED 0.4
Compound (SMILES): Cc1cc(/N=N/c2ccc3c(c2)CCC(=O)N3)c(N)cc1O
InChIKey: ANMQADUROYWADA-FMQUCBEESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human SAE cells assessed as reduction in TLR3 agonist poly(I:C) -induced ISG54 RNA expression preincubated for 24 hrs followed by poly(I:C) addition and measured after 4 hrs by SYBR green dye-based qRT-PCR analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 296.33, ALogP 3.58, HBA 5, HBD 3, PSA 100.07, QED 0.58
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2[nH]c(C(=O)N(C)C)cc2c1)c1ccccc1
InChIKey: SERZYIVBMNUVMA-IZHYLOQSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal biotinylated DYKDDDDK tagged human VEGFR2 (790 to 1356 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.52, ALogP 4.59, HBA 5, HBD 3, PSA 103.53, QED 0.29
Compound (SMILES): CCc1ccc(NC(=S)N/N=C/c2ccc(-n3nc4c(c3-c3ccccc3)N(C)S(=O)(=O)c3ccccc3-4)cc2)cc1
InChIKey: NXPOPWPTVMYIRI-QNKGDIEWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 592.75, ALogP 6.23, HBA 6, HBD 2, PSA 91.62, QED 0.14
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCC#Cc2cccc(/N=N/c3ccccc3)c2)C1
InChIKey: ICLXFBQEDLKKEJ-FYTMPNSFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.44, ALogP 4.64, HBA 4, HBD 1, PSA 65.26, QED 0.62
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCC(=O)OC
InChIKey: MGPWVTKUJICMEY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK cells after 8 to 12 hrs by NFkappaB/SEAP reporter gene assay
Measurement: EC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 384.44, ALogP 2.86, HBA 8, HBD 1, PSA 109.33, QED 0.62
Compound (SMILES): CCCCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: AZRMWBKZQPJZOV-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins
Measurement: IC50 = 10079 nM (pChEMBL 5)
Descriptors: MW 326.33, ALogP 2.51, HBA 6, HBD 2, PSA 127.41, QED 0.47
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccsc5)c4)s3)ccc2C1=O
InChIKey: RUZJUKWUSKVXNQ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.6, ALogP 4.93, HBA 6, HBD 1, PSA 79.37, QED 0.45
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3c(F)cccc3F)cc21
InChIKey: KAUVDIYMCDKFHD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.38, ALogP 4.92, HBA 5, HBD 1, PSA 73.58, QED 0.49
Compound (SMILES): O=C(c1ccc(-n2cccn2)nc1)N1CCC(NCc2ccccc2)CC1
InChIKey: UUIXRNNUJAHBIS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 (unknown origin) expressed in HEK293T cells assessed as inhibition of forskolin-mediated cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 361.45, ALogP 2.66, HBA 5, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)cc1
InChIKey: CKNNRNSVSXUNNB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 385.49, ALogP 3.13, HBA 4, HBD 1, PSA 69.72, QED 0.88