lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C[C@H]2CC[C@](O)(CC(=O)Nc3ccc4[nH]c(=O)oc4c3)CC2)cc1
InChIKey: HBNNKHBYHVGCHD-PAVFIEEWSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 410.47, ALogP 3.62, HBA 5, HBD 3, PSA 104.56, QED 0.58
Compound (SMILES): CCC(C)(C)C(=O)NC1(c2ccccc2)CC1
InChIKey: WQYRHIARTQCBJJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 231.34, ALogP 3.23, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UZSIHJHCGRDKSB-MOROJQBDSA-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 = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 481.8
Compound (SMILES): CCCn1c(O[C@H]2CCOC2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: HGBALQZFPNYGFN-LBPRGKRZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 332.4, ALogP 2.35, HBA 6, HBD 1, PSA 82.03, QED 0.91
Compound (SMILES): COc1cccc(Nc2cc(-c3cccc(OC)c3)nc3c2/C(=N/O)NCC3)c1
InChIKey: HVSNYLIONVZYCP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.44, ALogP 3.79, HBA 6, HBD 3, PSA 88, QED 0.45
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N1CCC(O)CC1
InChIKey: OOEUKIAOGVHXPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 352.46, ALogP 3.87, HBA 4, HBD 1, PSA 53.43, QED 0.76
Compound (SMILES): CCc1ccc(-c2sncc2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIKey: QRUYZHNFSLHUNL-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 395.52, ALogP 5.59, HBA 4, HBD 1, PSA 59.42, QED 0.54
Compound (SMILES): CCCSc1nc(Sc2ccccn2)c2nnn(CCO)c2n1
InChIKey: OSOPHUWGBFCCMV-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 = 2633 nM (pChEMBL 5.579999923706055)
Descriptors: MW 348.46, ALogP 2.26, HBA 9, HBD 1, PSA 89.61, QED 0.39
Compound (SMILES): Cc1ccc2c(c1)cc(CCCC(=O)O)n2S(=O)(=O)c1ccccc1
InChIKey: LHINNMZIQFJVNI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 357.43, ALogP 3.59, HBA 4, HBD 1, PSA 76.37, QED 0.73
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CCC3(CC2)OCCO3)cc1F
InChIKey: AHSYZDMXZZIITC-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 461.97, ALogP 4.08, HBA 7, HBD 2, PSA 89.55, QED 0.67
Compound (SMILES): CCNC(=O)CC1N=C(C2CCCCC2)c2cc(OC)ccc2-c2cn(C)c(=O)cc21
InChIKey: UVTKTBNWUZYOKN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) using biotinylated substrate after 1 hr by AlphaLisa assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.54, ALogP 4.01, HBA 5, HBD 1, PSA 72.69, QED 0.79
Compound (SMILES): NC(=O)c1cc2ccc(OCC(=O)O)cc2n1CCCOc1ccc(Oc2ccccc2)cc1
InChIKey: NWBBJXGCUKPFBI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 460.49, ALogP 4.47, HBA 6, HBD 2, PSA 113.01, QED 0.32
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(NC[C@H](O)c4ccccc4)cnc3-c3cc(Cl)ccc3O)cc12
InChIKey: WBETVCGZCGUZGH-SANMLTNESA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 470.96, ALogP 6.1, HBA 5, HBD 4, PSA 94.06, QED 0.24
Compound (SMILES): COc1ccccc1CNC(=O)c1cnn2cc(C)cnc12
InChIKey: DLSVNWLZSVYLAJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition after 60 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 1.98, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(OCC2NCCC=C2c2cccc(Cl)c2)cc1F
InChIKey: PBWFMCSGENTSLG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 514.43, ALogP 5.21, HBA 6, HBD 2, PSA 80.32, QED 0.45
Compound (SMILES): Cc1nc(C)n(-c2ccc3c(c2)nc(CCc2ccccc2)n3CCN2CCOCC2)n1
InChIKey: PCYBQKYRHSIUOF-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.56, ALogP 3.35, HBA 7, HBD 0, PSA 61, QED 0.45
Compound (SMILES): CN(CCCc1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12.Cl
InChIKey: DQPVVVCWPFFPPO-UHFFFAOYSA-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 method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.48, ALogP 6.16, HBA 2, HBD 0, PSA 16.38, QED 0.39
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)c3)nc2n(CCC)c1=O
InChIKey: FTYUKYLDBALLID-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 572.59, ALogP 2.94, HBA 9, HBD 1, PSA 114.05, QED 0.35
Compound (SMILES): C=CC(=O)N1CCC(N(C)CCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1
InChIKey: ZVFYULVCRUAESA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 575.5, ALogP 3.93, HBA 9, HBD 1, PSA 101.82, QED 0.38
Compound (SMILES): c1ccc(CC2CCN(CCn3nnnc3-c3cccc4ccccc34)CC2)cc1
InChIKey: TWUUROJCSNPHBL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of re-uptake of [3H]-5-HT at human SERT expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.53, ALogP 4.45, HBA 5, HBD 0, PSA 46.84, QED 0.48
Compound (SMILES): C[C@@H]1CN(c2cccc(F)c2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: QPJNBOBRXJBAJY-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 380.43, ALogP 2.09, HBA 7, HBD 0, PSA 67.15, QED 0.69
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)c3c2NC(=O)CC3c2ccc(F)cc2F)n1
InChIKey: SURGOAYZCDNZQH-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation measured after 75 mins by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.38, ALogP 3.34, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: UODHPPVLLSIZRU-JTPHSUOKSA-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 = 14910 nM (pChEMBL 4.829999923706055)
Descriptors: MW 473.48, ALogP 4.13, HBA 7, HBD 4, PSA 129.23, QED 0.18
Compound (SMILES): CCN(C(=O)c1cc(F)ccc1-c1ncccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1
InChIKey: SVSUWORSBYUYII-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 = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.46, ALogP 4.57, HBA 6, HBD 0, PSA 85.01, QED 0.41
Compound (SMILES): C=CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)N(c4ccc(Cl)c(C(=O)O)c4)N=C3C)o2)ccc1Cl
InChIKey: OPQOGMOIWDWMHN-AQTBWJFISA-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 525.34, ALogP 6.1, HBA 6, HBD 1, PSA 109.41, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cnn(C)c2)c1
InChIKey: WLQMBDLMYOJZCC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 590.65, ALogP 5.67, HBA 6, HBD 2, PSA 82.5, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: FOOVVXUUNSSCLH-QQMQCMBESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 1 uM preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1054.31
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c2OCC(=O)N3)CC1
InChIKey: RTNGFMPUJGMFIJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity to human TRPV1 expressed in CHO cells after 45 mins by scintillation counting method
Measurement: Kd = 0.589 nM (pChEMBL 9.229999542236328)
Descriptors: MW 463.46, ALogP 3.99, HBA 5, HBD 3, PSA 95.59, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(NC(=O)c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIKey: WDJQTINHIVGJBR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using sheared DNA as substrate measured after 1 hr in presence of NAD+
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 387.44, ALogP 1.79, HBA 5, HBD 3, PSA 130.41, QED 0.74
Compound (SMILES): O=C(O)c1cccc(NC(=O)[C@@H]2c3ccccc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c1
InChIKey: MRORYLHNZKYJNI-HGJFNOKFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 528.96, ALogP 3.79, HBA 7, HBD 2, PSA 130.31, QED 0.36
Compound (SMILES): Cl.Cl.N=C(N)NC(=O)OCc1ccc(F)c(-c2cnc(N3CCOCC3)nc2)c1
InChIKey: LFUOTNYKGSAHBA-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells preincubated for 20 mins followed by [14C]-benzylamine addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 374.38, ALogP 1.24, HBA 7, HBD 3, PSA 126.45, QED 0.54
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCc2ccccc2)c1
InChIKey: XFBMDILDMJAPDU-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 255.27, ALogP 3.51, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): CC(C)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](CC(C)C)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: SWAGMALDHAULQH-FEGNYBJTSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 2108.61
Compound (SMILES): COCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](O[C@H]2C[C@H]3OC(C)(C)OC[C@]34[C@@H]3[C@@H](CC[C@]4(O)C2)[C@@]2(O)CC[C@H](C(O)CO)[C@@]2(C)C[C@H]3OCOC)O[C@H]1C
InChIKey: DUHZVPSYQFMPGT-IAOCZYKWSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 730.89, ALogP 2.21, HBA 14, HBD 4, PSA 173.22, QED 0.19
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cc(C(C)C)n(C)n3)C2)n1
InChIKey: FMVJJSPKBXQSEI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 392.51, ALogP 3.28, HBA 6, HBD 0, PSA 68.84, QED 0.68
Compound (SMILES): Cc1cc2cc(C)c1CCOC(=O)Nc1cccc(c1)[C@@H](CC(=O)O)NC(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1
InChIKey: UDRFURNJHRNKMJ-IXCJQBJRSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor activated recombinant human coagulation factor 7a expressed in hamster BHK cells using S2288 as substrate pretreated for 15 mins with substrate followed by enzyme and tissue factor addition measured for 60 mins
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 554.6, ALogP 4.73, HBA 6, HBD 5, PSA 149.62, QED 0.24
Compound (SMILES): O=Cc1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCCO5)CC3)cc12
InChIKey: LGUYPNXAMCYIHX-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 452.51, ALogP 2.6, HBA 9, HBD 1, PSA 88.77, QED 0.41
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(-c2ccc(O)cc2)no1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: JEQPENJEYBAHIE-OFQAEJFBSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 590.62, ALogP 3.61, HBA 7, HBD 5, PSA 181.77, QED 0.14
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(O)cc1F
InChIKey: WVKAVGHFAICIIO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.21, ALogP 2.41, HBA 3, HBD 1, PSA 48.95, QED 0.8
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: QRNHMYCAPGHBKI-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 410.55, ALogP 3.28, HBA 9, HBD 3, PSA 90.89, QED 0.57
Compound (SMILES): Nc1nc2ccc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)cc2o1
InChIKey: GNVBVBBILCLWPZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.87, ALogP 3.66, HBA 7, HBD 2, PSA 128.42, QED 0.47
Compound (SMILES): O=C(Cn1c(-c2ccccc2)cc2cc(F)ccc21)NCc1ccccn1
InChIKey: UXFSFDLEUWWWLP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 359.4, ALogP 4.16, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): CC(C)N1CCN(c2ccc3c(c2)[C@@H]2CCN(C(=O)OCc4ccccc4)[C@@H]3C2)CC1
InChIKey: HNYZQPGGNDYEOT-PXDATVDWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 419.57, ALogP 4.79, HBA 4, HBD 0, PSA 36.02, QED 0.71
Compound (SMILES): COc1ccc(Cc2nc(N)nc(N3CCN(C)CC3)n2)cc1
InChIKey: GLWXPDDDDVWXGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 314.39, ALogP 0.8, HBA 7, HBD 1, PSA 80.4, QED 0.89
Compound (SMILES): O=C(O)/C(S)=C/c1ccccc1
InChIKey: NAEHAPZYAHRUTE-VURMDHGXSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 180.23, ALogP 2.04, HBA 2, HBD 2, PSA 37.3, QED 0.54
Compound (SMILES): CC(C)CN1CC(C(=O)Nc2ccc(CN(C)C3CCOCC3)cc2)=Cc2c(cccc2[N+](=O)[O-])C1=O
InChIKey: SCSZVTNFPKFZHM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Positive allosteric modulation of human CCR5 expressed in HEK293T cells co-expressing CAMYEL assessed as increase in CCL4-induced inhibition of forskolin-stimulated cAMP accumulation after 10 mins by BRET assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 506.6, ALogP 4.34, HBA 6, HBD 1, PSA 105.02, QED 0.42
Compound (SMILES): O=C(O)Cn1ncc2ccc(Cl)cc21
InChIKey: SLRWYLOBERUSHR-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine as substrate measured after 2 hrs in presence of NADPH by RapidFire mass spectrometric method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 210.62, ALogP 1.77, HBA 3, HBD 1, PSA 55.12, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](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](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C
InChIKey: UXNQAOGKURJFJW-RVVBZPASSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 9.74 nM (pChEMBL 8.010000228881836)
Descriptors: MW 4096.75
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3cc(F)cc(F)c3)cc2O)n1
InChIKey: ISVTXETUDSDOCV-UHFFFAOYSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 323.28, ALogP 2.68, HBA 6, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): Cc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: XGLBAOPSVHPQDV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated with arachidonic acid for 2 mins by fluorescence analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 384.24, ALogP 5.44, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): COc1cccc(C2c3ccc4cccnc4c3Oc3nc4c(c(N)c32)CCCC4)c1
InChIKey: VQICOKOVXNVBBA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 409.49, ALogP 5.39, HBA 5, HBD 1, PSA 70.26, QED 0.42
Compound (SMILES): COc1ccc(C(=O)NO)cc1OCc1ccc(Cl)cc1Cl
InChIKey: MABBOOSTBYKIJW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 342.18, ALogP 3.7, HBA 4, HBD 2, PSA 67.79, QED 0.64
Compound (SMILES): Cc1cncc(Cc2ccc(Sc3ccccc3)nc2)c1
InChIKey: HBEASXALPICVRI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 292.41, ALogP 4.53, HBA 3, HBD 0, PSA 25.78, QED 0.71
Compound (SMILES): Nc1nc(Cl)c2cnn(Cc3ccc4c(c3)OCO4)c2n1
InChIKey: KIJSFKWTIJSEIJ-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of FITC3-labeled PU-H71 binding to recombinant human N-terminal His6-tagged TRAP1 (60 to 561 residues) expressed in Escherichia coli BL21(DE3) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 6335 nM (pChEMBL 5.199999809265137)
Descriptors: MW 303.71, ALogP 1.84, HBA 7, HBD 1, PSA 88.08, QED 0.73
Compound (SMILES): O=C(NCc1ccco1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccco5)cnc34)cccc2c1
InChIKey: SJIJNXSPIGAWMR-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 566.66, ALogP 6.63, HBA 8, HBD 2, PSA 110.26, QED 0.19
Compound (SMILES): CC(C)N(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: WNPJDGXEOGJGCI-UHDJGPCESA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.54, ALogP 6.21, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): CN1CCN(n2/c(=N\C#N)[nH]c3cc(/C=C4\c5ccccc5COc5cc(F)ccc54)ccc32)CC1
InChIKey: LOUAKMSOBRCDOQ-ZVHZXABRSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from MR overexpressed in human 293 cells measured after 2 hrs by Microbeta scintillation counting method
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 480.55, ALogP 3.85, HBA 6, HBD 1, PSA 72.58, QED 0.44
Compound (SMILES): CCCc1ccc(COc2ccc3c(c2C)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)c1
InChIKey: NGCLVQMEXRWWQR-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 5.27, HBA 4, HBD 1, PSA 59, QED 0.57
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(C(=O)c4ccccn4)C3)c(N)c2c1C
InChIKey: FJPYSOHCJMKMAE-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 382.45, ALogP 1.54, HBA 7, HBD 2, PSA 114.1, QED 0.71
Compound (SMILES): Cc1cc(=O)oc2cc(OS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc12
InChIKey: ZNXYQKZDMPITIA-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 395.78, ALogP 3.43, HBA 7, HBD 0, PSA 116.72, QED 0.29
Compound (SMILES): Clc1cccc(Cl)c1-c1nc2ccnc(Nc3cc(N4CCOCC4)ncn3)c2[nH]1
InChIKey: RZTXWBCELPRBKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 442.31, ALogP 4.3, HBA 7, HBD 2, PSA 91.85, QED 0.49
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(I)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: LHMRZTOEEKXJCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 504.33, ALogP 2.56, HBA 6, HBD 1, PSA 96.83, QED 0.54
Compound (SMILES): Cc1cncc(Cc2cc(-c3ccccc3)ns2)c1
InChIKey: LOEFTDHJYBEJEP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 266.37, ALogP 4.1, HBA 3, HBD 0, PSA 25.78, QED 0.71
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1-c1cnn(C)c1
InChIKey: ZMNHSXPYMSEYRI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX in human MDA-MB-435S cells using lysophosphatidyl choline as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 397.89, ALogP 5.18, HBA 5, HBD 1, PSA 60.05, QED 0.52
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: GZPQTZIUWCQXCF-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells measured by Qpatch assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 514.44, ALogP 4.92, HBA 3, HBD 1, PSA 100.48, QED 0.39
Compound (SMILES): CCN(CC)Cc1ccc(NC(=O)c2n[nH]cc2Nc2ncnc3sccc23)cc1
InChIKey: FLFGOZHEFLZZRQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 421.53, ALogP 4.25, HBA 7, HBD 3, PSA 98.83, QED 0.39
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: IEXDVDZGVWDEME-DGPALRBDSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 535.11, ALogP 5.28, HBA 4, HBD 0, PSA 30.03, QED 0.43
Compound (SMILES): CCOc1cc(CN2CC3(CC(c4ccc(C(=O)O)cc4Cl)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: LKZNLNHEHUCSRS-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 539, ALogP 6.02, HBA 6, HBD 1, PSA 80.59, QED 0.36
Compound (SMILES): O=C(NCC(O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1CC2
InChIKey: PTTIZVRYVAWLBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 553.59, ALogP 4.23, HBA 6, HBD 5, PSA 127.76, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=[Se])NC(=O)c2cc(Br)cc(OC(F)(F)F)c2)cc1
InChIKey: FUGHSSAHSDEKCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 545.2
Compound (SMILES): Cc1nc2ccc(-c3ccc(CN4CCC[C@@H]4CO)cc3)cc2n1Cc1ccccc1
InChIKey: MDUQMHDMUKHVKM-RUZDIDTESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 in human MDA1483 cells using C17-sphingosine as substrate assessed as reduction in C17-S1P formation preincubated for 30 mins with substrate measured after 15 mins by LC-MS analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 411.55, ALogP 5.02, HBA 4, HBD 1, PSA 41.29, QED 0.48
Compound (SMILES): C[C@@H]1CN(c2ccccn2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: ZOIJGAZJAJIKRN-CQSZACIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.43, ALogP 1.35, HBA 8, HBD 0, PSA 80.04, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(=O)NC[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: YLNVKCHJCSSACV-FRDCHYKNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 987.08, ALogP -5.45, HBA 14, HBD 13, PSA 422.84, QED 0.07
Compound (SMILES): COc1cc(/C=C/c2ccc3ccccc3[n+]2C)ccc1N1CCN(C)CC1.[I-]
InChIKey: WEWNBWOXHADGIX-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine 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 374.51, ALogP 3.6, HBA 3, HBD 0, PSA 19.59, QED 0.65
Compound (SMILES): CCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1ccccc1
InChIKey: ORJDLJRUUNFZIZ-VWLOTQADSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 479.62, ALogP 3.55, HBA 5, HBD 2, PSA 87.74, QED 0.45
Compound (SMILES): C[C@@H]1CC[C@H](Nc2ncc(C(N)=O)c3sc(-c4ccccc4)cc23)[C@H](C)N1
InChIKey: RBQJVPQXONDMAS-IGCXYCKISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by patch clamp assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 380.52, ALogP 4, HBA 5, HBD 3, PSA 80.04, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(/C=C/c4cc(OC)cc(OC)c4)cc3)ncc2Cl)c1
InChIKey: FIWPDXXXOFAJOG-CMDGGOBGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant (695 to end residues) using Poly (4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 528.01, ALogP 6.93, HBA 7, HBD 3, PSA 97.4, QED 0.15
Compound (SMILES): CN(CC1CC1)S(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: MIDNKUSPZWVIQR-OKILXGFUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.49, ALogP 1.84, HBA 5, HBD 1, PSA 82.19, QED 0.81
Compound (SMILES): O=C(O)CCC(=O)NCCCCCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
InChIKey: MEJMFPQUMDEAQP-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to human N-terminal MDMx (1 to 134 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 679.58, ALogP 7.89, HBA 6, HBD 3, PSA 126.31, QED 0.08
Compound (SMILES): O=C(NCc1nccs1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5nccs5)cnc34)cccc2c1
InChIKey: GAKYIVFGFVBUQD-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 600.78, ALogP 6.36, HBA 10, HBD 2, PSA 109.76, QED 0.18
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: PSULQXVZBREQEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 533.53, ALogP 5.15, HBA 5, HBD 0, PSA 56.75, QED 0.44
Compound (SMILES): COc1cc2nc(NCC(C)(C)C)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: FKTQPAVLUZRKHC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 387.53, ALogP 3.61, HBA 7, HBD 2, PSA 71.54, QED 0.78
Compound (SMILES): CC(=O)NC(C)c1nc(-c2ccc(OCCCOc3ccc(Oc4ccccc4)cc3)cc2)no1
InChIKey: MSMLUWJJPPCLMG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4N fused human PPARdelta LBD expressed in HEK293 cells co-expressing TK-MH100x4-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 473.53, ALogP 5.57, HBA 7, HBD 1, PSA 95.71, QED 0.28
Compound (SMILES): COc1ccc(OCC2c3ccc(N4CCOCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: MAGDIRHBMDBMBD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 493, ALogP 5, HBA 5, HBD 0, PSA 51.24, QED 0.48
Compound (SMILES): CCn1nc(-c2cccc3ccccc23)cc1-c1nccn1C
InChIKey: NRHGHSXDLGOLDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.38, ALogP 4.12, HBA 4, HBD 0, PSA 35.64, QED 0.57
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: WBEWCMPWKAJVJV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]NMS from human mAChR1 receptor expressed in F1pIn CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 420.34, ALogP 3.93, HBA 4, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCCN3CCC(Cc4ccccc4)CC3)cc2o1
InChIKey: UPGSIJLGNUKGMV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 431.45, ALogP 5.15, HBA 4, HBD 0, PSA 42.68, QED 0.51
Compound (SMILES): Clc1cnc(NC2=NCC3(CN4CCC3CC4)N2)cn1
InChIKey: FTWNQZRDROGJCB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 292.77, ALogP 0.97, HBA 6, HBD 2, PSA 65.44, QED 0.81
Compound (SMILES): O=C(/C=C/C#Cc1ccc(O)cc1F)NC1=C(C(=O)O)CCCC1
InChIKey: RSIXRSXTZVORGJ-XBXARRHUSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [5,6-3H]-nicotinic acid from recombinant human HCA2 receptor expressed in Flp-IN HEK cell membranes after 2 hrs by microbeta counting method
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 329.33, ALogP 2.47, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CN(CCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1
InChIKey: GHNNKEXXKFXTFK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 419.55, ALogP 5.41, HBA 5, HBD 1, PSA 49.77, QED 0.31
Compound (SMILES): Cc1ccc2[nH]cc(Cc3c[nH]c4ccc(C)cc34)c2c1
InChIKey: QXRRIIRICIOADU-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 274.37, ALogP 4.86, HBA 0, HBD 2, PSA 31.58, QED 0.52
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)N(CC(=O)N3CCC[C@@H](N)C3)c3ccc(C#N)cc3)ccc21
InChIKey: YCROLPYTYOHMKN-HXUWFJFHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 481.58, ALogP 1.61, HBA 6, HBD 1, PSA 127.81, QED 0.69
Compound (SMILES): Cc1cc(Nc2nc(C(=O)N3CCNCC3)nc3ccc(Cl)cc23)n[nH]1
InChIKey: CERAAQKYLKJFDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 371.83, ALogP 2.1, HBA 6, HBD 3, PSA 98.83, QED 0.65
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12
InChIKey: ZUQSHQGUCXJKSV-QFIPXVFZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 >= 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 584.79, ALogP 5.31, HBA 10, HBD 2, PSA 115.58, QED 0.27
Compound (SMILES): Cl.c1ccc(-c2c3ccccc3nc3cc4ccccc4cc23)cc1
InChIKey: WDPFUTNODZQWQL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]E2 from GST-fused ERbeta-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 305.38, ALogP 6.21, HBA 1, HBD 0, PSA 12.89, QED 0.34
Compound (SMILES): COc1ccc(SCc2cnc(SCc3c(F)cc(C(=O)NC(CCCNC(=N)N)C(=O)O)cc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: KHXXUSRIAHCSJE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in STC1 cells derived from double transgenic mouse expressing rat insulin promoters linked to SV40 large T antigen and to polyomavirus small T antigen assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 702.78, ALogP 5.34, HBA 9, HBD 5, PSA 164.58, QED 0.04
Compound (SMILES): Cc1cc(=O)oc2c(OS(=O)(=O)c3ccc(Cl)cc3)c(OS(=O)(=O)c3ccc(Cl)cc3)ccc12
InChIKey: DUHKPKLWHGIILX-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 541.39, ALogP 4.94, HBA 8, HBD 0, PSA 116.95, QED 0.25