lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCSc1nc(Sc2ccccn2)c2nnn(CCc3cccs3)c2n1
InChIKey: RXMYTYZWWDXQKG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 414.59, ALogP 4.57, HBA 9, HBD 0, PSA 69.38, QED 0.24
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C3CCOCC3)n([C@H](C)COC(F)F)c12
InChIKey: ZARRSRJYONPXSO-CYBMUJFWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human full length BRD4 using acetylated histone H4 peptide as substrate by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 486.52, ALogP 5.56, HBA 8, HBD 0, PSA 84.43, QED 0.34
Compound (SMILES): Nc1cccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)c1
InChIKey: VUJDPKBYHDMWAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as inhibition of anti human IgM-induced calcium influx preincubated for 20 mins in dark followed by anti human IgM induction for 8 mins by FLIPR assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 516.58, ALogP 6.29, HBA 5, HBD 3, PSA 96.93, QED 0.23
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(C(=O)O)cc4)c3)nc2n(CCC)c1=O
InChIKey: VMUONKXRLPDESH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 460.49, ALogP 2.32, HBA 8, HBD 2, PSA 127.8, QED 0.41
Compound (SMILES): Cc1cccc(/C=C/CN(C)Cc2ccc3c(c2)OCCC3)c1.Cl
InChIKey: ZNDLECPUJTXKPU-ZFXMFRGYSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 400.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 307.44, ALogP 4.47, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1coc(CNc2nc(N)nc3ccn(Cc4ccccn4)c23)n1
InChIKey: NXMNRNOXDDGAOM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 335.37, ALogP 2.37, HBA 8, HBD 2, PSA 107.68, QED 0.58
Compound (SMILES): Cc1ccc(C(c2ccc(C)cc2)[S+]([O-])Cc2cccs2)cc1
InChIKey: QUMHMNSOISGBJC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-dopamine at human DAT expressed in HEK293 cells preincubated for 5 mins followed by [3H]-dopamine addition measured after 1 min by liquid scintillation counting
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 340.51, ALogP 5.4, HBA 2, HBD 0, PSA 23.06, QED 0.57
Compound (SMILES): Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(C[C@H](C)O)n1-c1ccc(Cl)cc1C(F)(F)F
InChIKey: FZPJYKNUNFUEGS-ZDUSSCGKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (671 to 984 residues) expressed in African Green Monkey CV-1 cells assessed as inhibition of aldosterone-induced transactivation activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.95, ALogP 5.04, HBA 5, HBD 2, PSA 88.4, QED 0.48
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3ccc(Cl)c(N(C)C)c3)c(NC(=O)COCc3ccccc3)cc2NC1=O
InChIKey: WSDPXKCDAXUGFU-JOCHJYFZSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 595.05, ALogP 4.36, HBA 8, HBD 3, PSA 135.3, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](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)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: XHTLNPGETMGZAO-IPAZMULZSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1825.16
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](NC(=O)CC(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6[C@@H](C)[C@H](C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)C[C@H]1CC
InChIKey: JLYJYCKQOMJLPW-XULXNDODSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant full length human CETP expressed in CHO cells assessed as reduction in BODIPY-CE transfer measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 841.06, ALogP 11.05, HBA 6, HBD 2, PSA 122.24, QED 0.16
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(Cc2ccc(O)cc2)c2ccccc2)cc1
InChIKey: AGZPJQCRUHRCJT-DEDYPNTBSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at beta-galactosidase enzyme fragment-fused GPR55 (unknown origin) expressed in CHOK1 cells assessed as increase in N-terminal deletion beta-galactosidase mutant-tagged beta arrestin recruitment measured for 1 sec by chemiluminescence based pathhunter assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 573.7, ALogP 5.32, HBA 6, HBD 3, PSA 107.97, QED 0.18
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccc(Oc4cccc(-c5ccccc5)c4)cc3)c2)cc1
InChIKey: HMYWQJNWUAQAOT-QAVVBOBSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 845.99, ALogP 10.23, HBA 10, HBD 1, PSA 143.53, QED 0.08
Compound (SMILES): CCCN1CCCN(c2ccc(O)c3c2OCC(=O)N3)CC1
InChIKey: QLRIUZVNMLEJEJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 305.38, ALogP 1.65, HBA 5, HBD 2, PSA 65.04, QED 0.83
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCCCO2)cc1F
InChIKey: TZCYDPFBDCOKRC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.93, ALogP 4.11, HBA 6, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCN(C)C
InChIKey: DPQGNFXYASLNPM-ACCUITESSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 33860 nM (pChEMBL 4.46999979019165)
Descriptors: MW 354.45, ALogP 3.68, HBA 4, HBD 1, PSA 50.8, QED 0.55
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ANLPZTGEAKOACM-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 = 1921 nM (pChEMBL 5.71999979019165)
Descriptors: MW 411.39, ALogP 5.6, HBA 3, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): COC(=O)[C@@H](Cc1ccc(O)c(O)c1)NC(=O)/C=C/c1ccc(OC)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: HVILPUWZGGDXAJ-ZAOIQFLMSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 3 mins followed by substrate addition measured every 15 secs for 7 mins by spectrophotometry
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 519.51, ALogP 3.84, HBA 9, HBD 5, PSA 158.69, QED 0.13
Compound (SMILES): Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
InChIKey: PNJVSKGBROJKNX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect cells using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 376.37, ALogP 1.88, HBA 7, HBD 3, PSA 114.93, QED 0.74
Compound (SMILES): CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)OCc3ccccc3)c2)o1
InChIKey: NBLAUAARKKILFA-JCMHNJIXSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 575.4, ALogP 7.11, HBA 6, HBD 1, PSA 109.41, QED 0.19
Compound (SMILES): CC(C)CCN1N=NC(=O)C1NC(=O)c1cccnc1
InChIKey: FCDQQMMTOWZAPX-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from human His6-tagged sortilin pretreated for 30 mins followed by [3H]-neurotensin addition after 6 hrs measured for 360 secs by SPA
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.31, ALogP 1.39, HBA 5, HBD 1, PSA 87.02, QED 0.88
Compound (SMILES): Cc1cccc2c1c(=O)n(CC(=O)NC(C)(C)C)c(=O)n2CC1CC1
InChIKey: FBKYOQHMVPMILV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 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 343.43, ALogP 1.8, HBA 5, HBD 1, PSA 73.1, QED 0.92
Compound (SMILES): CC1CCC(NC2CCCc3c2[nH]c2ccccc32)C1
InChIKey: TXSWVOYQWJLBLG-UHFFFAOYSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of retinoblastoma protein phosphorylation in human MDA-MB-231 cells after 16 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 268.4, ALogP 4.32, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): Cn1ncc2cc(-c3ccc([C@@H](Oc4cc(N5CCC6(CC5)CN[C@H](C(=O)O)C6)nc(N)n4)C(F)(F)F)cc3)ccc21
InChIKey: DNHJSVWPMOAFKV-SQJMNOBHSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 581.6, ALogP 4.33, HBA 9, HBD 3, PSA 131.42, QED 0.3
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2csc(C(=O)NC3CCN(C(=O)OCc4cc(Cl)cc(Cl)c4)CC3)n2)cc1
InChIKey: XYISAYVPOSANML-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 583.52, ALogP 5.02, HBA 7, HBD 2, PSA 117.7, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(c2nc(-c3ccncn3)cc(=O)n2C)[C@H](C)C1
InChIKey: OKGSAWIFDJHHQO-OAHLLOKOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 392.46, ALogP 1.96, HBA 8, HBD 0, PSA 76.38, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FUDNBXQRRGXKTK-TYVPALFGSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 2142.63
Compound (SMILES): CC1(C)Oc2cc(Cl)ccc2-c2[nH]c(-c3c(Br)cccc3Br)nc21
InChIKey: YFQYQCOSOMJXDJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 325.2 nM (pChEMBL 6.489999771118164)
Descriptors: MW 468.58, ALogP 6.55, HBA 2, HBD 1, PSA 37.91, QED 0.44
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(NCC1CCCCC1)c1nnnn1Cc1ccc(OCc2ccccc2F)cc1
InChIKey: TXXXBOUIDRPXRE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 26080 nM (pChEMBL 4.579999923706055)
Descriptors: MW 631.15, ALogP 7.01, HBA 8, HBD 2, PSA 106.95, QED 0.14
Compound (SMILES): COc1cccc(CN/C(=N/C#N)NCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: GPWUKENQAHFSJJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 352.48, ALogP 3.43, HBA 3, HBD 2, PSA 69.44, QED 0.48
Compound (SMILES): CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: HGUSWXQEILWROS-HXUWFJFHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.96, ALogP 5.65, HBA 6, HBD 3, PSA 105.24, QED 0.41
Compound (SMILES): CC(C)n1ncc(C(=O)N[C@@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)C(=O)NC2(C#N)CC2)n1
InChIKey: NFWSPCREWNOVLH-AWEZNQCLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484.87, ALogP 2.92, HBA 7, HBD 2, PSA 121.93, QED 0.59
Compound (SMILES): COc1ncc(-c2ccc3ncc(NC(=O)CN4CCOCC4)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: NUDDGDNHFYMGJQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate after 1 hr by luminescent kinase-Glo assay
Measurement: IC50 = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 631.63, ALogP 4.4, HBA 9, HBD 2, PSA 131.98, QED 0.28
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Oc3ccc(Br)cc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: MBRMEUKVOIWVQF-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 565.4, ALogP 5.59, HBA 7, HBD 3, PSA 135.79, QED 0.19
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN(C)C
InChIKey: PBIKHXHTRNBUPB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 391.54, ALogP 2.52, HBA 6, HBD 2, PSA 63.58, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1)N(CCO)CCO
InChIKey: PBAICRXMQVKVMT-OWOWUIIOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Western immunoassay method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 473.61, ALogP 4.48, HBA 4, HBD 3, PSA 81, QED 0.49
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(c1ccccc1)c1ccccc1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: FDAGDZVCWKCEEX-NGYIUDBNSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of recombinant human IRAP expressed in GnT1 deficient HEK293S cells using L-leucine 7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorimetric assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 597.7, ALogP 5.23, HBA 4, HBD 4, PSA 135.51, QED 0.14
Compound (SMILES): Cc1cc(-c2ccc(C#N)n2C)ccc1O
InChIKey: SFJPUGWMYSECAM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescene counting
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 212.25, ALogP 2.58, HBA 3, HBD 1, PSA 48.95, QED 0.79
Compound (SMILES): Cc1nc(N(C2CCCC2)C2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: DEUZACBXMBZZRF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.71, ALogP 5.15, HBA 9, HBD 2, PSA 82.1, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: RWEDGSWLYIKRPS-XFIIYJHYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 0.0174 nM (pChEMBL 10.760000228881836)
Descriptors: MW 4188.57
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)C(=O)N[C@H](C(=O)NC1(C#N)CC1)Cc1ccc(c(Cl)c1)OC[C@H]1O[C@@H]1CO2
InChIKey: SKVFLJGZAOSWLB-VLCRHTCISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 546, ALogP 1.8, HBA 8, HBD 2, PSA 147.12, QED 0.55
Compound (SMILES): NC(=O)c1ccc(Nc2ccncn2)c(=O)[nH]1
InChIKey: ALLRCBLFDBXAEH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect cells using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 231.22, ALogP 0.01, HBA 5, HBD 3, PSA 113.76, QED 0.69
Compound (SMILES): Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c(C)c2c1OC(C)(C)C2
InChIKey: ROEVEOYRIKFJKT-SANMLTNESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 587.75, ALogP 4.77, HBA 6, HBD 4, PSA 132.74, QED 0.18
Compound (SMILES): O=C1N[C@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: SUFXXEIVBZJOAP-RUZDIDTESA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 499.06, ALogP 5.56, HBA 6, HBD 2, PSA 61.8, QED 0.48
Compound (SMILES): Nc1c2c(nc3c1C(c1cccnc1Br)c1ccc4cccnc4c1O3)CCCC2
InChIKey: FYZYSPFXKBMVEH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate pretreated for 10 mins followed by substrate addition measured after 15 mins by spectrophotometry based Ellman method
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 459.35, ALogP 5.53, HBA 5, HBD 1, PSA 73.92, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)NO)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: PUEWPZJYXGLIPS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 304.73, ALogP 3.02, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)/C=C/c2cccnc2)cc1
InChIKey: NSGMWZSPFMVPLB-KPKJPENVSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 358.4, ALogP 3.57, HBA 4, HBD 3, PSA 97.11, QED 0.48
Compound (SMILES): O=C(O)c1ccnc2c(SSc3cccc4c(C(=O)O)ccnc34)cccc12
InChIKey: UKWDEWXEFULLOZ-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 408.46, ALogP 4.98, HBA 6, HBD 2, PSA 100.38, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2N)cc1
InChIKey: DNQBSOCIXFXQAO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of recombinant human 17beta-HSD2 expressed in HEK293 cells using estradiol as substrate after 10 mins in presence of radiolabeled tracer substrate by scintillation counting method
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 373.31, ALogP 4.67, HBA 3, HBD 2, PSA 72.19, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)c1nc2ccccc2s1
InChIKey: YPWJIKBTZDMKKW-ZWYULGIKSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 814.97, ALogP 3.82, HBA 10, HBD 9, PSA 245.64, QED 0.03
Compound (SMILES): CCCCc1ccc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)c1
InChIKey: UIGWGGVVTVSYQT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.59, ALogP 5.35, HBA 4, HBD 1, PSA 59, QED 0.53
Compound (SMILES): C[C@]1(CO)[C@H]2CC[C@@]3(CO3)[C@@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@]2(C)CC[C@H]1O
InChIKey: KGFAADJYIFTKAN-RZDOUPJZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 487.56, ALogP 5.74, HBA 4, HBD 2, PSA 65.88, QED 0.54
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4cccc(Cl)c4)oc23)[C@H](O)C1
InChIKey: FLRKPLFPBHNFLM-UUHFFZMRSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP by filter binding assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.88, ALogP 3.81, HBA 6, HBD 3, PSA 94.14, QED 0.59
Compound (SMILES): COc1ccc2c(Nc3ccc4[nH]ncc4c3)nc(NCCc3c[nH]c4ccccc34)nc2c1
InChIKey: RUZPTHCDSSPMFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of recombinant human N-terminal GST-fused PAK4 (1 to 591 residues) expressed in baculovirus expression system using S2 as substrate measured after 40 mins by HTRF assay
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 449.52, ALogP 5.39, HBA 6, HBD 4, PSA 103.54, QED 0.26
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccnc3n2)cc1
InChIKey: YMIKXPUNLGDUTH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 5.39 nM (pChEMBL 8.270000457763672)
Descriptors: MW 426.48, ALogP 4.17, HBA 6, HBD 2, PSA 92.27, QED 0.51
Compound (SMILES): CN[C@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: PEZJCFGQIAQZFC-LMOJIFKQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain homogenates after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 76.52 nM (pChEMBL 7.119999885559082)
Descriptors: MW 798.94, ALogP -0.08, HBA 9, HBD 7, PSA 232.37, QED 0.15
Compound (SMILES): COc1ccc(CNCCc2sc3ncn(Cc4c(OC)ccc5ccccc45)c(=O)c3c2C)cc1
InChIKey: VOUNZAZSJIPNIV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 499.64, ALogP 5.32, HBA 7, HBD 1, PSA 65.38, QED 0.28
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](C)N=C(c2ccccc2)c2ccccc21
InChIKey: UTWXDUJKSQGGAG-INIZCTEOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.45, ALogP 3.6, HBA 4, HBD 0, PSA 58.97, QED 0.58
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cncc(N)c4o3)NC(=O)NC1=O)C2
InChIKey: XHAIURRRJZWJMA-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 407.39, ALogP 1.11, HBA 7, HBD 3, PSA 139.79, QED 0.55
Compound (SMILES): N#Cc1nn(-c2ccccn2)c2cc(-c3ccc(CCC(=O)O)cc3)ccc12
InChIKey: WTZBWVUYQRHSRU-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 368.4, ALogP 3.98, HBA 5, HBD 1, PSA 91.8, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@H]3CCOC3)c2)c1)c1ccc2c(c1)OCCO2
InChIKey: ZZWJKLGCDHYVMB-ZCUVOISPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in PMA-stimulated human ChaGoK1 cells expressing TRE-LacZ construct assessed as inhibition of AP-1 mediated TRE-LacZ activity after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 606.63, ALogP 4.6, HBA 8, HBD 2, PSA 112.94, QED 0.29
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(C#CCCCC(=O)N3CCOCC3)c2c(=O)n1-c1ccccc1
InChIKey: ROVIBGPPLGTMJB-DEOSSOPVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 576.66, ALogP 4, HBA 9, HBD 2, PSA 130.92, QED 0.21
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](OC)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F
InChIKey: BFSIZFRCQOPCJR-CUUWFGFTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as decrease in uptake of [14C]AMG after 120 mins by TopCount method
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 454.88, ALogP 2.11, HBA 7, HBD 3, PSA 97.61, QED 0.61
Compound (SMILES): COc1nn(C)c2nc(NC(C)C)nc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12
InChIKey: UIISFIYGBCVPEJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 445.33, ALogP 3.3, HBA 8, HBD 2, PSA 111.03, QED 0.6
Compound (SMILES): COC(=O)[C@]1(C)[C@H](OC(N)=O)CC[C@@]2(C)[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@@]3(CC[C@@H]21)CO3
InChIKey: ASVAPPKVQLBQAY-UIHPFBAFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 508.59, ALogP 5.14, HBA 6, HBD 1, PSA 104.04, QED 0.44
Compound (SMILES): CC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: FIBXFSCECSTMGE-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by [35S]-MK499 displacement or iKr channel assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 543.48, ALogP 3.7, HBA 8, HBD 2, PSA 127.74, QED 0.38
Compound (SMILES): CCN(C(=O)c1ccccc1-n1nccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1
InChIKey: XQNBEBURKKIKTM-HNNXBMFYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 420.45, ALogP 2.61, HBA 8, HBD 0, PSA 94.62, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2cc(N3CCN(C)CC3)c3ccccc3[n+]2C)c(OC)c1.[I-]
InChIKey: JPLROKBNFRKCJH-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.63, ALogP 4.44, HBA 4, HBD 0, PSA 22.83, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(CN2CCOC(CC(=O)O)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: DKIVMEDHCYQDRF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.44, ALogP 3.13, HBA 9, HBD 2, PSA 113.35, QED 0.47
Compound (SMILES): O=C(NC(=S)Nc1sc2c(c1C(=O)O)CCOC2)c1ccccc1
InChIKey: OHWYZDOSPXBVBL-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in EDTA buffer after 2 hrs by flow cytometry
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 362.43, ALogP 2.65, HBA 5, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): Cl.NCCN(C(=O)c1ccc(F)cc1C(F)(F)F)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: YXBJXLJXEXTBBP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.86, ALogP 5.68, HBA 3, HBD 1, PSA 55.56, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: IQYUMVISQWNLFU-BQVMBELUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 3.56 nM (pChEMBL 8.449999809265137)
Descriptors: MW 459.8
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2cn(CCC(=O)O)nn2)c1
InChIKey: YQIMJWDYUNNVGS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 351.41, ALogP 3.62, HBA 5, HBD 1, PSA 77.24, QED 0.7
Compound (SMILES): CC[C@]12CCN(CC3CC3)[C@H](C(=O)c3ccc(O)cc31)[C@H]2C
InChIKey: SEJUQQOPVAUETF-JLBUNGTFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting method
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): O=C(NCC1NCCc2ccccc21)c1ccc(Cl)c(Cl)c1
InChIKey: QOBIYGABRBAJNZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 335.23, ALogP 3.61, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): Cc1ccc(COc2c(Cl)cc(-c3ccnc(N4CCNCC4)c3)cc2Cl)c(C)n1
InChIKey: RMXRTRBIKXITFB-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 443.38, ALogP 5.06, HBA 5, HBD 1, PSA 50.28, QED 0.6
Compound (SMILES): CCNC(=O)c1ccc(-c2cc3nnn(C4CCN(c5ncc(CC)cn5)CC4)c3cn2)c(F)c1F
InChIKey: ZBVZGAUWEQCJTN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as stimulation of cAMP level measured after 30 mins by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 492.53, ALogP 3.72, HBA 8, HBD 1, PSA 101.72, QED 0.44
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCn1ccc2ccccc21
InChIKey: BNLHNFMOJLMSMB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 337.47, ALogP 4.17, HBA 5, HBD 2, PSA 68.76, QED 0.61
Compound (SMILES): CNC1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: PHCXCLUQKBHQJU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 601.71, ALogP 2.68, HBA 10, HBD 3, PSA 137.08, QED 0.37
Compound (SMILES): O=C(CC1c2ccccc2N=C(N2CCN(CCN3CCCC3)CC2)N1c1ccc(C2CCCCC2)cc1)NCc1ccc(F)cc1
InChIKey: FUTZHZIZLYMBRN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 636.86, ALogP 6.84, HBA 6, HBD 1, PSA 54.42, QED 0.28
Compound (SMILES): N#Cc1ccc(-c2cccc3ncnn23)nc1
InChIKey: KFOGCVZDTSAKDZ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 221.22, ALogP 1.66, HBA 5, HBD 0, PSA 66.87, QED 0.63
Compound (SMILES): CC(C)C1(c2cc(-c3ccc(S(=O)(=O)N(C)C)s3)cc(C(F)(F)F)c2)C(C#N)=C(N)Oc2n[nH]c(C3CC3)c21
InChIKey: JMZZEOLBFICUFE-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 577.65, ALogP 5.31, HBA 7, HBD 2, PSA 125.1, QED 0.41
Compound (SMILES): CCc1cc(-c2ccc(-n3c(C)cc(/C=C4\SC(=O)NC4=O)c3C)cc2OC)ccc1/C=C1\SC(=O)NC1=O
InChIKey: KTUVABRLAOWXTO-CPGLPWGESA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged KGA (L123 to L669 residues) expressed in Escherichia coli BL21(DE3)pLysS using glutamine substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 559.67, ALogP 5.98, HBA 8, HBD 2, PSA 106.5, QED 0.36
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4ccoc4)cc23)n1
InChIKey: XVSQCPXHQMSQEO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 277.29, ALogP 2.86, HBA 5, HBD 2, PSA 93.62, QED 0.59
Compound (SMILES): CCN(CC)C(=O)CNC(=O)Nc1ccc2cnccc2c1
InChIKey: OJYSCIGDJZHZLI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 300.36, ALogP 2.22, HBA 3, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): O[C@]1(Cc2cc(-c3cn[nH]c3)on2)CC[C@H](Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: MRLAVLAOAGOTIA-GSXCWMCISA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.42, ALogP 4.79, HBA 4, HBD 2, PSA 74.94, QED 0.64
Compound (SMILES): CNc1ncc(-c2ccc(C(=O)NCC(=O)Nc3ccccc3)cc2)c(OCC2CCNCC2)n1
InChIKey: DGLCPBGCQHEHDC-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin) containing kinase domain and UBA domain using STK S1 as substrate after 20 mins by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 474.57, ALogP 2.93, HBA 7, HBD 4, PSA 117.27, QED 0.38
Compound (SMILES): O=C(O)c1ccc(-c2ccc(F)cc2)cc1CS
InChIKey: KYTCAZSHGDLTNM-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of recombinant N-terminal His-tagged bacterial Escherichia coli TEM-1 (24 to 286 residues) expressed in Escherichia coli BL21 (DE3) cells using FC5 as substrate preincubated up to 360 mins prior to substrate addition by fluorescence-based assay
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 262.31, ALogP 3.62, HBA 2, HBD 2, PSA 37.3, QED 0.83
Compound (SMILES): Cc1nn2c(-c3c(C=O)nn(C)c3-c3ccc(C(F)(F)F)cn3)nc(C)c2c(=O)[nH]1
InChIKey: OMACRJBUGFNPNY-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 417.35, ALogP 2.33, HBA 8, HBD 1, PSA 110.83, QED 0.51
Compound (SMILES): C#CCn1c(-c2ccc(C(=O)N/N=C/c3cccc(OC)c3OC)cc2)nc2ccccc21
InChIKey: ZDPSKWUPVMDZHJ-WPWMEQJKSA-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 tyramine as substrate pretreated for 30 mins followed by substrate addition incubated for 30 mins measured at 5 mins interval by horse-radish peroxidase/amplex red-based fluorometric method
Measurement: IC50 = 53513 nM (pChEMBL 4.269999980926514)
Descriptors: MW 438.49, ALogP 4.12, HBA 6, HBD 1, PSA 77.74, QED 0.27
Compound (SMILES): Cc1ccc(S[C@@H](CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)c2ccccc2)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C)C(=O)O)cc1C
InChIKey: QSTLVRCZQGFBRP-XPNQOTQBSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1203.43
Compound (SMILES): C[C@@H]1CN(c2ccncc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: PYMKJENGXMTETO-CQSZACIVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 363.43, ALogP 1.35, HBA 8, HBD 0, PSA 80.04, QED 0.69
Compound (SMILES): COCCn1c(=O)c2c(nc3cc(OC)ccn32)n(Cc2ccccc2)c1=O
InChIKey: XEDYVIRSRGMDDL-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 380.4, ALogP 1.51, HBA 8, HBD 0, PSA 79.76, QED 0.51
Compound (SMILES): CN(C/C=C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: BMRGNINVSKCYML-UQXJJJGTSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 381.52, ALogP 5.99, HBA 2, HBD 0, PSA 12.47, QED 0.47
Compound (SMILES): COc1ccc(F)c(-c2cccc(COc3ccc(CCC(=O)O)s3)c2)c1
InChIKey: GJURYSAPHIVXJY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 386.44, ALogP 5.16, HBA 4, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)cc1
InChIKey: KJBVOHIXYMTQOP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 418.47, ALogP 3.79, HBA 5, HBD 1, PSA 78.25, QED 0.68