lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1cc(-c2ccccc2)cn1
InChIKey: ZCXMPEGOPQBOHU-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 439.48, ALogP 2.33, HBA 6, HBD 2, PSA 119.97, QED 0.41
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ncc(F)cn4)C5)cn3)n2)s1
InChIKey: PKEYZTXITPJUBP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 522.64, ALogP 4.44, HBA 10, HBD 1, PSA 100.03, QED 0.41
Compound (SMILES): COc1cccc(Nc2cc(C3CC3)nc3c2C(=O)NCC3)c1
InChIKey: KXZHCSXJGDMWSX-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 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 309.37, ALogP 3, HBA 4, HBD 2, PSA 63.25, QED 0.91
Compound (SMILES): Cc1nc(O)cc(C[S+]([O-])C(c2ccccc2)c2ccccc2)n1
InChIKey: CDOQKJHSDKVELR-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 338.43, ALogP 3.53, HBA 4, HBD 1, PSA 69.07, QED 0.72
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3Cl)CC2)n1
InChIKey: XZXJAFDALHMBFW-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full length recombinant C-terminal His-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 445.4, ALogP 4.41, HBA 5, HBD 2, PSA 74.07, QED 0.56
Compound (SMILES): O=C(Cc1ccc(C(=O)NO)cc1)NC1=CC(=O)c2ccccc2C1=O
InChIKey: AKZQXYDFSUOCDA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(acetyl)-AMC as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 350.33, ALogP 1.43, HBA 5, HBD 3, PSA 112.57, QED 0.57
Compound (SMILES): COc1cccc(-c2cc(C(=O)OCCOc3cc(=O)oc4ccccc34)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: XHKFFJSTNFVKSY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 57260 nM (pChEMBL 4.239999771118164)
Descriptors: MW 561.57, ALogP 3.54, HBA 10, HBD 1, PSA 152.95, QED 0.16
Compound (SMILES): CC(=O)Nc1cccc(CNc2nc(NC(C)C)nc3cc(-c4ccccc4)sc23)c1
InChIKey: WRGIOFBIEGRRJR-UHFFFAOYSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in intracellular cGMP accumulation after 30 mins in presence of 1-methyl-3-isobutylxanthine by radioimmunoassay
Measurement: EC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 431.57, ALogP 5.75, HBA 6, HBD 3, PSA 78.94, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(N)cc2sc(N3CC=CCC3)nc12
InChIKey: KAUQHCIEJTVBHY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 369.45, ALogP 2.9, HBA 7, HBD 2, PSA 97.27, QED 0.54
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(=O)NNC3CCCC3)cc2)cc1
InChIKey: JSLXXJSLFBEJKV-LJAQVGFWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 553.66, ALogP 4.01, HBA 5, HBD 5, PSA 124.35, QED 0.18
Compound (SMILES): C[C@H]1[C@@H](O)C(C)(C)C(=O)N1c1ccc(C#N)c(Cl)c1
InChIKey: RAPWOVFIXOTCEX-QPUJVOFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR after 3 hrs
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 278.74, ALogP 2.33, HBA 3, HBD 1, PSA 64.33, QED 0.86
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: FJOIPJVSFINOEV-OWKUVMJRSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1029.3
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCN2c1ncnc2c(C3CCN(c4ncc(F)cn4)CC3)coc12
InChIKey: BGISZAOEDJUGHK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 494.55, ALogP 3.63, HBA 9, HBD 0, PSA 105.32, QED 0.42
Compound (SMILES): Cc1cc(Oc2cncc(F)c2)cc(C(=O)Nc2cccc(F)n2)n1
InChIKey: FEZWMODTJDYEGI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 342.31, ALogP 3.5, HBA 5, HBD 1, PSA 77, QED 0.73
Compound (SMILES): CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Br)ccc2n(C)c1=O
InChIKey: FNGNIXHKDPOZRM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 494.43, ALogP 4.69, HBA 5, HBD 3, PSA 100.43, QED 0.31
Compound (SMILES): CN1C=CC(C2SC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
InChIKey: DRCADYFALBQAEW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of COX-1 in rat peritoneal macrophages assessed as reduction in [125I]-6-Keto-PGF1alpha production using arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 80500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 403.45, ALogP 3.21, HBA 5, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3ccc(N4CCCC4)cc3)C2=O)ccc1OC(=O)C(C)C
InChIKey: IJJABWUEHDDUMI-LKNRODPVSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 as substrate preincubated for 10 mins followed by substrate/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.56, ALogP 5.69, HBA 5, HBD 0, PSA 55.84, QED 0.32
Compound (SMILES): COc1ccc(/N=C(\N)N=C(N)N)cc1
InChIKey: FKFRZIDBWCMAJU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 207.24, ALogP -0.09, HBA 2, HBD 3, PSA 112.01, QED 0.46
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccn3C)nc(-c3ccccc3)c2c1N
InChIKey: XKJMKGRXKLBTEK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 411.56, ALogP 4.25, HBA 7, HBD 1, PSA 92.68, QED 0.48
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)Nc2cccc(Nc3cc(-c4c(-c5ccc(F)cc5)nc(SC)n4C)ccn3)c2)c1
InChIKey: WOWCIXUPGGJLRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant 6x-His-tagged JNK3 (39 to 402 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as reduction in ATF2 phosphorylation measured after 50 mins by ELISA
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 580.69, ALogP 7.35, HBA 7, HBD 3, PSA 100.94, QED 0.16
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1F
InChIKey: FZKBURHURAROOS-LOLKONATSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 600.45, ALogP 6.26, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): Cl.NCCCN1N=C(CCc2ccc(O)cc2)c2ccccc2N(Cc2ccc3ccccc3c2)C1=O
InChIKey: ALDOCQDJLIRRJM-UHFFFAOYSA-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 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 478.6, ALogP 5.67, HBA 4, HBD 2, PSA 82.16, QED 0.34
Compound (SMILES): Cc1ccc(-c2cc(CC(=O)c3c(O)cc(O)cc3O)n[nH]2)cc1
InChIKey: BQFZWZXDTCKJGW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63009
Assay: Inhibition of rat His-tagged PRMT1 (11 to 353 residues) expressed in Escherichia coli BL21(DE3) using biotinylated H4 peptide (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of [3H]SAM by microbeta counting method
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 324.34, ALogP 2.93, HBA 5, HBD 4, PSA 106.44, QED 0.55
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCNCC1
InChIKey: SZFRSFXIUBUESD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 374.41, ALogP 1.46, HBA 8, HBD 2, PSA 100.34, QED 0.56
Compound (SMILES): N[C@@H](CC(=O)N1CC[C@H]2[C@@H](CCc3nnc(C(F)(F)F)n32)C1)Cc1cc(F)c(F)cc1F
InChIKey: LCCNKZPGMKJBKG-IETSOEAISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 expressed in HEK293 cells using H-Gly-Pro-AMC as substrate measured over 15 mins by fluorescence analysis
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 461.41, ALogP 3.01, HBA 5, HBD 1, PSA 77.04, QED 0.56
Compound (SMILES): [O-][S+](Cc1ccncc1)C(c1ccccc1)c1ccccc1
InChIKey: PXMIPUJDUOGPQE-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 = 63500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 307.42, ALogP 4.12, HBA 2, HBD 0, PSA 35.95, QED 0.66
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2=O
InChIKey: AUSFXKQDZJPCTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.48, ALogP 3.23, HBA 7, HBD 0, PSA 81.23, QED 0.64
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1cc(F)c(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: XLCBJZCNPXZIGH-RGENBBCFSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 352.21, ALogP 0.5, HBA 7, HBD 5, PSA 184.22, QED 0.26
Compound (SMILES): C1Cc2nc(SSc3nc4c(s3)COCC4)sc2CO1
InChIKey: KVVQVCNKYWVGCR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 344.51, ALogP 3.54, HBA 8, HBD 0, PSA 44.24, QED 0.79
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: BUDSAEMPVYFKML-DNVJHFABSA-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 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 473.55, ALogP 3.05, HBA 4, HBD 4, PSA 135.51, QED 0.33
Compound (SMILES): COc1cc(Nc2nccc(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC
InChIKey: KMGLILLKEGOQHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 452.47, ALogP 3.49, HBA 10, HBD 3, PSA 128.75, QED 0.49
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(C#N)cc(-c3ccc(C(F)(F)F)s3)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: SPNNSIVYARLBSM-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 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 469.49, ALogP 5.37, HBA 6, HBD 2, PSA 111.51, QED 0.54
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)ncc1Cl
InChIKey: JHKVDGXPDCWFPR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 108.8 nM (pChEMBL 6.960000038146973)
Descriptors: MW 539.02, ALogP 5.14, HBA 8, HBD 4, PSA 134.34, QED 0.23
Compound (SMILES): Cc1cccc(COc2cc(=O)n3c(n2)COC[C@H]3Cc2ccccc2)n1
InChIKey: YNSSLYBREVKLTK-GOSISDBHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 expressed in HEK293 cells assessed as inhibition of glutamate-induced intracellular calcium accumulation preincubated for 15 mins followed by glutamate addition by Fluo-8-dye-based FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 363.42, ALogP 2.84, HBA 6, HBD 0, PSA 66.24, QED 0.7
Compound (SMILES): N#Cc1cc(-n2cc(C(=O)O)nn2)ccc1OCc1ccc(Cl)cc1
InChIKey: OAFRXZGLXFXSAS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 354.75, ALogP 3.07, HBA 6, HBD 1, PSA 101.03, QED 0.76
Compound (SMILES): COc1cccc2nccc(Nc3ccnc(-c4cc(Cl)ccc4F)c3)c12
InChIKey: ZUAWZUMGCDPUHA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.82, ALogP 5.84, HBA 4, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCc1c(C)nn(C)c1C)C3
InChIKey: OPUNVAYTUMITOY-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 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 513.67, ALogP 4.67, HBA 8, HBD 1, PSA 73.97, QED 0.36
Compound (SMILES): C=C(C)CN1CCN(c2ccc3c(c2)[C@@H]2CCN(C(=O)OCc4ccccc4)[C@@H]3C2)CC1
InChIKey: KOXOJJKEOCSXOJ-ATIYNZHBSA-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 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 431.58, ALogP 4.96, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCN(C=O)C[C@]3(O)C(=O)NO)cc2)c2ccccc2n1.O=C(O)C(F)(F)F
InChIKey: PGGXYVFZACPWGT-NOURSWRJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 514.56, ALogP 0.87, HBA 8, HBD 4, PSA 158.16, QED 0.2
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: KJGOCHFSDVFNDY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 472.57, ALogP 5.83, HBA 4, HBD 1, PSA 75.71, QED 0.35
Compound (SMILES): S=C(NCC12CC3CC(CC(C3)C1)C2)Nc1ccccc1
InChIKey: AHYOPLNOXOTADZ-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 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 300.47, ALogP 4.19, HBA 1, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc(C#N)cc2)n(C)n1
InChIKey: OWCMGGAIZOANBS-QGZVFWFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 419.49, ALogP 1.93, HBA 8, HBD 1, PSA 114.99, QED 0.68
Compound (SMILES): COc1ccc2c(c1)nc(-c1ccccc1)c(=O)n2CC(=O)O
InChIKey: OWZVJWLOAOVTGG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as decrease in NADPH oxidation preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometer
Measurement: IC50 = 6825 nM (pChEMBL 5.170000076293945)
Descriptors: MW 310.31, ALogP 2.16, HBA 5, HBD 1, PSA 81.42, QED 0.8
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3C[C@H]4CCCN[C@H]4C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: MZNBHROWSGSIRC-UTKZUKDTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 99 nM (pChEMBL 7)
Descriptors: MW 432.48, ALogP 2.44, HBA 8, HBD 1, PSA 109.21, QED 0.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)N(CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: VCTQNGVSTUNQHS-RJEWGMQKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma counting
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1583.66
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2cc(-c3ccccc3)n(-c3ccccc3)n2)C1
InChIKey: PSQIBGZSYGJJIH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 469.38, ALogP 5.57, HBA 4, HBD 0, PSA 47.36, QED 0.47
Compound (SMILES): O=c1oc2ccc(F)c(F)c2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cc4c(F)c(F)ccc4oc3=O)[C@H]2O)[C@@H]1O
InChIKey: KHVKEXGUGVYGIL-PYAGTSGQSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-1 expressed in Escherichia coli XL1 blue by competitive fluorescence polarization assay
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 778.7, ALogP 1.19, HBA 16, HBD 6, PSA 218.72, QED 0.07
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: HIILIQMWCQCLLY-VNACGOBZSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 849.01, ALogP 1.41, HBA 8, HBD 9, PSA 265.17, QED 0.05
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(CC2CC2)CC1
InChIKey: DCLUCSBVATUJFW-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 431.5, ALogP 5.61, HBA 2, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): COc1cc(C(=O)NC(c2nc(C(=O)NC3CCC(F)(F)CC3)cs2)C(C)C)cc(OC)c1OC
InChIKey: RPPDQVOBXVTPME-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Displacement of [125I]-IAAP from human P-gp expressed in high five insect cell membrane vesicles preincubated for 10 mins followed by photocrosslinking for 10 mins by exposing under UV light for 10 mins by SDS-PAGE based method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 511.59, ALogP 4.6, HBA 7, HBD 2, PSA 98.78, QED 0.51
Compound (SMILES): COc1ccc2/c(=N/O)cc(-c3cc4ccccc4cn3)oc2c1
InChIKey: JZVMGBKLMJNIDY-LTGZKZEYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 318.33, ALogP 3.95, HBA 5, HBD 1, PSA 67.85, QED 0.45
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1
InChIKey: JREQKSIAJGFHSM-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 465.54, ALogP 6.53, HBA 2, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: HAQBZBGZZGHNNM-AJHZIAPWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate by fluorometric method
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 602.54, ALogP 5.97, HBA 5, HBD 4, PSA 125.4, QED 0.12
Compound (SMILES): COC(=O)[C@]1(C)[C@H](O)CC[C@@]2(C)[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@@]3(CC[C@@H]21)CO3
InChIKey: VSNYVWJXZCZLMD-QXGCRBSOSA-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 465.57, ALogP 5.04, HBA 5, HBD 1, PSA 71.95, QED 0.51
Compound (SMILES): Cc1c(-c2nc3ccccc3nc2N=O)cnn1-c1ccccc1
InChIKey: AHGWAVMHPJUVTK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric enzyme immune assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 315.34, ALogP 4.19, HBA 6, HBD 0, PSA 73.03, QED 0.53
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC#Cc4cccc(F)c4)no3)nc2n(CCC)c1=O
InChIKey: GVFWNARFSGFDNT-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 451.46, ALogP 2.93, HBA 8, HBD 1, PSA 107.94, QED 0.43
Compound (SMILES): O=C(Nc1cccc(F)n1)c1cc(Oc2cncc(F)c2)cn2ccnc12
InChIKey: HKICNYCLWXIZTH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 367.32, ALogP 3.45, HBA 6, HBD 1, PSA 81.41, QED 0.56
Compound (SMILES): Cc1ccc(N/C=C2\C(=O)Oc3ccccc3C2=O)cc1
InChIKey: TUVHVJRMWWOJKI-UVTDQMKNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate by amplex red-based fluorescence assay
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 279.3, ALogP 3.09, HBA 4, HBD 1, PSA 55.4, QED 0.4
Compound (SMILES): Cc1ccc(-c2[nH]c3ccc([N+](=O)[O-])cc3c(=O)c2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: MUANCYDZXSNIHY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 424.38, ALogP 6.1, HBA 3, HBD 1, PSA 76, QED 0.32
Compound (SMILES): Cc1ccc2c(c1)CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: OPSPJVIFDSRAIZ-VZUCSPMQSA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 542.98, ALogP 4.1, HBA 7, HBD 2, PSA 130.31, QED 0.35
Compound (SMILES): CS/C(N)=N\C(=N/S(=O)(=O)c1ccc(I)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: BBRNYVQWGLOYBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 637.96, ALogP 5.17, HBA 4, HBD 1, PSA 100.48, QED 0.24
Compound (SMILES): O=C(Cc1ccc(NC(=O)CCCCc2ccc(-c3ccccc3)cc2)cc1)NO
InChIKey: HBHAESDGOWRREB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 16:0 as substrate by Amplex Red PLD assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.49, ALogP 4.75, HBA 3, HBD 3, PSA 78.43, QED 0.27
Compound (SMILES): CCC(C)(C)C(=O)N(C)C(CO)c1ccccc1
InChIKey: FXNBMRDWJAXUSP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.35, ALogP 2.61, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): Cc1ncccc1OC1CN(c2cccc(COC(=O)NC(=N)N)c2F)C1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: UDRNOWPFFWUICC-LREBCSMRSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 373.39, ALogP 1.92, HBA 6, HBD 3, PSA 113.56, QED 0.55
Compound (SMILES): C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JYXFUDLFIKACLQ-ZZIILLBDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 934.11, ALogP -0.08, HBA 9, HBD 9, PSA 277.12, QED 0.07
Compound (SMILES): Cl.O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CC(CCOc3ccc(F)cc3)CCO4)cc2)cc1
InChIKey: IZVWLDXCJRQZDD-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 calcium flux by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 561.69, ALogP 6.65, HBA 5, HBD 1, PSA 68.23, QED 0.27
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2csnc2-c2ccc(Cl)cc2)c1C
InChIKey: TWJRALVZUZRXFS-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 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 401.92, ALogP 5.68, HBA 4, HBD 1, PSA 59.42, QED 0.55
Compound (SMILES): CC(=O)Oc1ccc(CONC(=O)CCC(Cc2ccc(C(=O)OCOC(=O)OC(C)C)cc2)C(=O)O)cc1
InChIKey: LQAYIYFHIOTPAC-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant human glutamate carboxypeptidase 2 (44 to 750 residues) overexpressed in Drosophila Schneider S2 cells using [3H]-NAAG/NAAG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by liquid scintillation counting method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 545.54, ALogP 3.56, HBA 10, HBD 2, PSA 163.76, QED 0.15
Compound (SMILES): C[C@H](c1cccc2c1CNCC2)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21
InChIKey: ZDJCJHFIEDESCL-CYBMUJFWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells incubated for 5 mins measured at 10 secs interval by PatchXpress automated electrophysiology method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 486.5, ALogP 3.32, HBA 7, HBD 2, PSA 106.23, QED 0.42
Compound (SMILES): Cc1nn(C)cc1-c1nsc(Nc2ccc(C(=O)N3C4CCC3CN(c3ncc(C(F)(F)F)cn3)C4)cn2)n1
InChIKey: MICKHMFMLIDUHK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 556.58, ALogP 3.69, HBA 11, HBD 1, PSA 117.85, QED 0.39
Compound (SMILES): O=c1[nH]cnc2c1nc(Br)n2CC(COCCP(=O)([O-])[O-])COCCP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: JSVRKLSDOFAMIJ-UHFFFAOYSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of N-terminal hexa-histidine-tagged human HGPRT using PRib-PP as substrate in presence of guanine by Hanes plot analysis
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 519.18, ALogP -0.11, HBA 8, HBD 5, PSA 197.09, QED 0.14
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)NCc3ccc(F)cc3)c2)o1
InChIKey: BIMMXBDOWVYQLC-IWIPYMOSSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 557.97, ALogP 6.17, HBA 5, HBD 2, PSA 112.21, QED 0.26
Compound (SMILES): COc1ccc(C(=O)N(CC(=O)O)OCc2ccccc2)cc1
InChIKey: HEUVODHZJHAUEK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens ALR2 using D,L-glyceraldehyde as substrate measured for 4 mins by spectrophotometric method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 315.32, ALogP 2.35, HBA 4, HBD 1, PSA 76.07, QED 0.79
Compound (SMILES): NC(=O)c1cc2ccc(OCC(=O)O)cc2n1CCCOc1cccc2ccccc12
InChIKey: UFFRQRIVSNLQQG-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 = 10260 nM (pChEMBL 4.989999771118164)
Descriptors: MW 418.45, ALogP 3.83, HBA 5, HBD 2, PSA 103.78, QED 0.4
Compound (SMILES): COc1cccc(-c2ccc3c(c2)[C@H]2C[C@H]3CCN2Cc2ccccc2)c1
InChIKey: FWMXEMJWMMWNTC-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 = 2491.3 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.48, ALogP 5.8, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(/C(C)=N/O)CC3OC1CCC(O)C(C)O1
InChIKey: VTALQNVQGGYCNR-KVSWJAHQSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Inhibition of ELAV1 (unknown origin)-ARE sequence of c-fos complex formation by fluorescence polarization assay
Measurement: IC50 = 69600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 527.53, ALogP 2.35, HBA 11, HBD 5, PSA 175.34, QED 0.15
Compound (SMILES): C/C(=C\c1ccc(-c2ccccc2)cc1)CN(C)Cc1coc2ccccc12.Cl
InChIKey: GKAWOHRKUMGUTF-QTNJPTFUSA-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 367.49, ALogP 6.64, HBA 2, HBD 0, PSA 16.38, QED 0.38
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)N3CCC(NC4CCCCC4)C3)nc12
InChIKey: WTZXJCZLEYCTSS-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 histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 355.44, ALogP 1.8, HBA 4, HBD 3, PSA 104.11, QED 0.78
Compound (SMILES): O=C(O)CCSc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: OOGOMWDSALGLBW-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 291.16, ALogP 3.44, HBA 3, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): CCc1c(-c2ccc(O)cc2F)c(=O)oc2cc(O)ccc12
InChIKey: SWHWLZBXCHTVJD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as inhibition of estradiol-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 300.29, ALogP 3.57, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): Cc1ccc(CNC2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: CPAIEIJZVFXFPO-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 290.41, ALogP 4.12, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): CCN(CC)CCCCn1c2ccccc2c(=O)c2cc(C)cc(C)c21
InChIKey: AOMLWIQEGAAUKD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human MCF7/ADR cells assessed as potentiation of vinblastine-induced cytotoxicity by measuring vinblastine IC50 at IC10 after 7 days by SRB assay
Measurement: IC50 = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 350.51, ALogP 4.89, HBA 3, HBD 0, PSA 25.24, QED 0.45
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(F)cc1Cl)CC(=O)N2
InChIKey: CYQNVXRIWKKWQG-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 397.8, ALogP 3.11, HBA 6, HBD 2, PSA 101.38, QED 0.54
Compound (SMILES): COC(=O)[C@H](C)NC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: XJTXWFDHIOZTTB-BWNDKRECSA-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 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 397.38, ALogP 2.91, HBA 7, HBD 4, PSA 129.23, QED 0.3
Compound (SMILES): CCN(C(=O)c1ccccc1-n1nccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1
InChIKey: ZDVFZRUEEUXZRL-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 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 420.45, ALogP 3.55, HBA 7, HBD 0, PSA 89.94, QED 0.45
Compound (SMILES): CCCCCOc1cc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: XRRGQRVEKIPSGI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 492.66, ALogP 5.48, HBA 4, HBD 2, PSA 84.5, QED 0.41
Compound (SMILES): [3H]CC1([3H])CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c2OCC(=O)N3)CC1
InChIKey: RTNGFMPUJGMFIJ-QWBWVJPSSA-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 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 463.46, ALogP 3.99, HBA 5, HBD 3, PSA 95.59, QED 0.64
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)NC3CCNC3)nc12
InChIKey: TXAVLMBAUXLJBA-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 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 273.3, ALogP -0.25, HBA 4, HBD 4, PSA 112.9, QED 0.62
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC(C)(O)c1ccccc1
InChIKey: NGEGLNLPWZDEEJ-SQEIEAQLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membranes by liquid scintillation counting analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 351.49, ALogP 3.82, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): Cc1nn(C)c2c1CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: QTGHQXKWBOEQBW-BJMVGYQFSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 546.98, ALogP 2.83, HBA 9, HBD 2, PSA 148.13, QED 0.35
Compound (SMILES): N#Cc1cnn2c(Nc3ccc4c(c3)CCC(=O)N4)cc(N3CCC[C@H]3CO)nc12
InChIKey: YMDAAEXPGFOHGX-INIZCTEOSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 403.45, ALogP 2.19, HBA 8, HBD 3, PSA 118.58, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)CC[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: ULXGLXJTBZYSRE-GOSISDBHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.45, ALogP 3.97, HBA 4, HBD 1, PSA 67.76, QED 0.83
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCOCC3)nc2)c1)C(=O)CN.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: LMUOFZYUDDPSLB-LREBCSMRSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 341.42, ALogP 0.9, HBA 6, HBD 1, PSA 84.58, QED 0.87
Compound (SMILES): COc1ccc(CC2NC(=O)NC2=O)c(OC)c1
InChIKey: LRWDRFWHMIGYQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by surface plasmon resonance spectrometry
Measurement: Kd > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 250.25, ALogP 0.45, HBA 4, HBD 2, PSA 76.66, QED 0.76
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](Cc3ccc(O)cc3)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: NMTTVNREVCCRMT-DTWYIHJYSA-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 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 2158.63