lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(CNC(C)=O)cc2)cc1
InChIKey: RRJDIOADCQJTHW-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.6, ALogP 3.46, HBA 6, HBD 3, PSA 105.24, QED 0.43
Compound (SMILES): COc1c(F)cc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: UTEKZOROJZXCET-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.56, ALogP 4.71, HBA 5, HBD 0, PSA 48.38, QED 0.65
Compound (SMILES): CN(CCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1)Cc1ccccc1
InChIKey: VLCCVJKHNSXKPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 420.53, ALogP 4.39, HBA 5, HBD 0, PSA 51.54, QED 0.42
Compound (SMILES): COc1cc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)cc1OC
InChIKey: KUWFOILULGFGAF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 445.54, ALogP 3.73, HBA 8, HBD 0, PSA 92.54, QED 0.57
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1Nc1ccccc1F
InChIKey: BBXPRSWJSKBFHL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 373.43, ALogP 5.02, HBA 2, HBD 3, PSA 56.92, QED 0.44
Compound (SMILES): Cn1cc(O)c(=O)cc1/C=C/c1ccc(OCCCN2CCOCC2)cc1
InChIKey: VZALKIOCSRZNBC-ZZXKWVIFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor by TR-FRET assay
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 370.45, ALogP 2.36, HBA 6, HBD 1, PSA 63.93, QED 0.76
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNC(=O)c3ccc4ccccc4n3)c2C1=O
InChIKey: RGMXUZOXDUMVHV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 603.64, ALogP 3.5, HBA 7, HBD 2, PSA 141.77, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccccc1Sc1ccc(Cl)cc1)NO
InChIKey: LOPNSVKBMZZEHH-BJMVGYQFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 305.79, ALogP 4.01, HBA 3, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(C(F)(F)F)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: MRNFJGKBVOEKRP-CFRMEGHHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 526.51, ALogP 6.76, HBA 5, HBD 1, PSA 82.06, QED 0.34
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ncc(Cl)cc1Cl
InChIKey: ZYXZKBVCSSVYAA-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 422.29, ALogP 4.44, HBA 4, HBD 2, PSA 88.16, QED 0.64
Compound (SMILES): CC(C)C(CC(N)=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: ANWPDFBDBLFIMB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.41, ALogP 3.95, HBA 2, HBD 2, PSA 75.95, QED 0.73
Compound (SMILES): O=C(NO)[C@@H](Cc1ccccc1)NC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: ZDNKOVSXMPLCPL-MRXNPFEDSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in pig kidney microsomes assessed as reduction in p-nitroanilide release using L-leu-p-nitroanilide as substrate incubated for 30 mins by UV absorption based analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 409.45, ALogP 0.91, HBA 6, HBD 4, PSA 126.48, QED 0.37
Compound (SMILES): CC(C)[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](Cc1ccccc1)N1C[C@@H]([C@@H](C)O)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: SMMDVRPOQHVKBQ-MFNYXIFISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 593.91, ALogP 5.04, HBA 4, HBD 4, PSA 92.92, QED 0.3
Compound (SMILES): CC(=O)NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(CN)cc2)cc1
InChIKey: XGVAJVYVTIDEFR-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 445.57, ALogP 3.28, HBA 6, HBD 3, PSA 102.16, QED 0.49
Compound (SMILES): Cc1ccc(N/C(=N/O)c2ccc3occc3c2)cc1C
InChIKey: XAAGULBTXHTRNE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.33, ALogP 4.3, HBA 3, HBD 2, PSA 57.76, QED 0.32
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCC(=O)Nc4ccncc4)CC[C@]3(C)CC[C@]12C
InChIKey: UQCFHDOWEVLLBS-VZTVURHLSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 584.76, ALogP 7.19, HBA 6, HBD 2, PSA 105.59, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5cccnc5)n[nH]c4c3)cn2)cc1C(F)(F)F
InChIKey: LNSYNFKGAXNAKD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 519.49, ALogP 5.04, HBA 6, HBD 3, PSA 117.59, QED 0.29
Compound (SMILES): O=C(O)[C@H](CO)NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1
InChIKey: HGTSURGJMRLBJS-IBGZPJMESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 511.99, ALogP 4.67, HBA 8, HBD 4, PSA 112.94, QED 0.27
Compound (SMILES): NC(=O)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: KRPHPYJQWFEWIN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kinase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 294.31, ALogP 2.16, HBA 3, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): NC(=O)Nc1ccc(-c2cnc3[nH]nc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: JTMAMGUAICBCGY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 345.36, ALogP 3.49, HBA 4, HBD 4, PSA 116.92, QED 0.45
Compound (SMILES): Nc1ccc(NC(=O)CC(CC(=O)NO)c2ccc(Cl)cc2Cl)cc1
InChIKey: ZWENHSGSNSQFRW-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escherichia coli using SNAPtide as substrate preincubated with enzyme for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.25, ALogP 3.58, HBA 4, HBD 4, PSA 104.45, QED 0.35
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@@H](CO)c4cccc(F)c4)n3)cc12
InChIKey: VKXBNFWRQLNUFV-IBGZPJMESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 9.15 nM (pChEMBL 8.039999961853027)
Descriptors: MW 363.4, ALogP 3.61, HBA 5, HBD 3, PSA 86.72, QED 0.5
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3nc(Nc4ccc(S(C)(=N)=O)cc4[N+](=O)[O-])ncc3c2)c1Cl
InChIKey: YYXUKFUWNBIOBX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 3577 nM (pChEMBL 5.449999809265137)
Descriptors: MW 548.41, ALogP 6.31, HBA 9, HBD 2, PSA 140.33, QED 0.2
Compound (SMILES): Cc1c(OC[C@@H](C)COc2ccc(C(=O)O)c(F)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: FVCVXTQKXFAQPZ-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 432.49, ALogP 5.25, HBA 5, HBD 2, PSA 93.06, QED 0.53
Compound (SMILES): NC[C@@H](NC(=O)Cc1ccc(OCC2CCCCC2)cc1)c1ncc(CO)s1
InChIKey: DPJQMRDITZLXEO-LJQANCHMSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 403.55, ALogP 2.95, HBA 6, HBD 3, PSA 97.47, QED 0.6
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]ncc4c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: CEWMHXPZWYBDGS-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human His-tagged full length CDK8/Cyclin C expressed in baculovirus expression system by Lanthascreen assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 401.47, ALogP 2.62, HBA 6, HBD 2, PSA 91.73, QED 0.54
Compound (SMILES): Cc1c[nH]c(C(c2ccc(-c3ccc4cccc(F)c4c3)[nH]c2=O)C(C)C)n1
InChIKey: YECGYSITIVNLNO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.45, ALogP 5.15, HBA 2, HBD 2, PSA 61.54, QED 0.52
Compound (SMILES): O=C1Cc2ccc(cc2)OCC/C=C/CCOc2ccc(cc2)CC(=O)Nc2nnc(s2)CCCCc2nnc(s2)N1
InChIKey: IIWCRZVOGSQORT-OWOJBTEDSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 expressed in Escherichia coli strain BL21 (DE3) preincubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 604.76, ALogP 5.43, HBA 10, HBD 2, PSA 128.22, QED 0.25
Compound (SMILES): NNC(=O)CCc1ccncc1-c1ccc2ccccc2c1
InChIKey: CESJOILAQXASKZ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 291.35, ALogP 2.82, HBA 3, HBD 2, PSA 68.01, QED 0.44
Compound (SMILES): CCn1nccc1-c1ccc2c(O)c(NC(=O)c3cccc(CCC(C)C)c3)c(=O)oc2c1
InChIKey: CWCZJHOUNPGIBE-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 445.52, ALogP 5.22, HBA 6, HBD 2, PSA 97.36, QED 0.38
Compound (SMILES): CNc1cc(-c2ccc3ccn(CCCN(C)C)c3c2)nc(S(C)(=O)=O)n1
InChIKey: HFFGXYBVOWBKER-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of N-terminal GST-tagged human BPTF (2914 to 3037 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells by HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 387.51, ALogP 2.5, HBA 7, HBD 1, PSA 80.12, QED 0.63
Compound (SMILES): CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCCC2
InChIKey: ZJSCZTGZMCBGOO-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 493.38
Compound (SMILES): O=C(O)CCCNCc1ccc2c(C(F)(F)F)c(O[C@H]3CC[C@@H](C(F)(F)F)CC3)ccc2c1
InChIKey: REDQHELTRBMLQM-CALCHBBNSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX assessed as reduction in LPA formation using FS-3 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 477.45, ALogP 6.31, HBA 3, HBD 2, PSA 58.56, QED 0.35
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccc(C)o5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: NXBVBKOWYLKALW-XQZLXVFMSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using 3' biotinylated RNA (UCUGGACUAAA) and 3H-SAM as a substrate preincubated for 5 mins followed by substrate addition incubated for 30 mins by scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 504.52, ALogP 3.85, HBA 10, HBD 3, PSA 133.48, QED 0.32
Compound (SMILES): Cc1ccc2nc(C(F)(F)F)c(-c3cnn(CC(F)(F)C(F)(F)F)c3)c(=O)n2c1
InChIKey: PZAMUSYHUVFPMP-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of Delta-5-desaturase (unknown origin) expressed in HEK2936E cell membrane incubated for 1 hr by DGLA-CoA and Arachidonyl-CoA mass spectrometric assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 426.27, ALogP 4.08, HBA 5, HBD 0, PSA 52.19, QED 0.59
Compound (SMILES): CC(C)c1ccc2ncc(C#N)c(N3CCCN(c4nnc(C(F)(F)F)s4)CC3)c2c1
InChIKey: LQNAYPDQZDOUEJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2-BCRP cells preincubated for 30 mins followed by Hoechst 33342 addition and measured at 60 secs time interval for 120 mins by fluorescence assay
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 446.5, ALogP 4.82, HBA 7, HBD 0, PSA 68.94, QED 0.57
Compound (SMILES): CCCCC1=NC(C)(C(C)C)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: DFNCOBOLYLDBMQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 overexpressed in CHO-K1 cells assessed as accumulation of inositol monophosphate measured after 90 mins by HTRF assay
Measurement: EC50 = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 430.56, ALogP 4.88, HBA 5, HBD 1, PSA 87.13, QED 0.55
Compound (SMILES): O=C1CC(c2ccccc2)Cc2c1cnn2-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: WIOLNEFDVVHGCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 477.97, ALogP 5.24, HBA 5, HBD 1, PSA 81.06, QED 0.43
Compound (SMILES): CC(=O)c1ccc(NC(=O)N/C=C/C=C/c2ccc3c(c2)OCO3)cc1
InChIKey: CAFYZPNPOKGCIR-UGHVFFQZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 350.37, ALogP 3.97, HBA 4, HBD 2, PSA 76.66, QED 0.63
Compound (SMILES): N#CCCCn1cc(-n2ccc3cnc4[nH]ccc4c32)cn1
InChIKey: QLSATRPSVBYFAY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (850 to 1154 residues) expressed in baculovirus expression system
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 290.33, ALogP 3.01, HBA 5, HBD 1, PSA 75.22, QED 0.59
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccccc1-c1n[nH]c2cc(F)ccc12
InChIKey: YLHYIMDQYWSMSV-VMPITWQZSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 338.39, ALogP 3.43, HBA 3, HBD 2, PSA 61.02, QED 0.7
Compound (SMILES): COc1ccccc1-n1cc(CN[C@@H]2C[C@H]2c2ccccc2)nn1
InChIKey: RJAGAWFSZMYVGV-DLBZAZTESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 320.4, ALogP 2.92, HBA 5, HBD 1, PSA 51.97, QED 0.76
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(C)C2=O)C2(CCN(C)CC2)C(=O)N4)c1F
InChIKey: DKYAEOVZIXOJNP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 473.48, ALogP 2.87, HBA 6, HBD 1, PSA 87.24, QED 0.74
Compound (SMILES): O=C(O)c1ccc(N/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: WTDSEVJEIZGUJT-XSFVSMFZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 441.89, ALogP 4.65, HBA 5, HBD 2, PSA 100.54, QED 0.41
Compound (SMILES): Cc1cc(Cl)ccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: MDHLICLDBIJMFF-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 400.89, ALogP 4.7, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): CC[C@@H]1[C@@H](C)O[C@@](OC)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(O)/C=C/[C@H](CC)[C@@H](C)O)OC(=O)/C=C/C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1
InChIKey: PVBQQUMUUNWFAH-GKIUGWBJSA-N
Target: Calcineurin subunit B type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63098
Assay: Inhibition of CNB (unknown origin) using p-NPP as substrate preincubated for 10 mins followed by substrate addition by spectrophotometry analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 893.17, ALogP 5.33, HBA 14, HBD 6, PSA 210.9, QED 0.09
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)NCc7ccccc7)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: MVRRIKHRPHLFBJ-JWMBHXBUSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus
UniProt: P59594
Assay: Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected human 293T/ACE2 cells assessed as inhibition of viral infection measured after 48 hrs by by luciferase reporter gene assay
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 1000.28
Compound (SMILES): COc1ncncc1CNc1cc(N[C@H]2CC[C@@H](O)CC2)c(C#N)cn1
InChIKey: UUMNMGQJQBYDMR-GASCZTMLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.41, ALogP 2.08, HBA 8, HBD 3, PSA 115.98, QED 0.72
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1Nc1cccnc1Cl
InChIKey: OWLUVKUJLJUMRZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 390.87, ALogP 4.93, HBA 3, HBD 3, PSA 69.81, QED 0.41
Compound (SMILES): O=C(CCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: LODYPUWBHZWAKK-LOXSAPSNSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 794.95, ALogP 4.25, HBA 8, HBD 2, PSA 123.76, QED 0.42
Compound (SMILES): CN(c1ccc(Oc2ncnc3sccc23)cc1)c1nccc(N2CCc3ccccc3C2)n1
InChIKey: UENWZLORCDDLHX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of Tak1/Tab1 (unknown origin) assessed as inhibition of Tak1 kinase activity preincubated for 30 mins followed by addition of MBP protein and ATP and measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 12050 nM (pChEMBL 4.920000076293945)
Descriptors: MW 466.57, ALogP 5.6, HBA 8, HBD 0, PSA 67.27, QED 0.33
Compound (SMILES): Cc1nn(-c2ccc(Cl)nn2)c(O)c1-c1ccccc1
InChIKey: FPGLJWOYPBGJST-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal His6-tagged KDM4E (1 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-R3 preincubated for 10 mins followed by substrate addition by fluorescence based FDH-coupled assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 286.72, ALogP 3, HBA 5, HBD 1, PSA 63.83, QED 0.79
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(C)cccc3F)n1)CN(C)CC2
InChIKey: HTDGUKKHGDXPJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 436.49, ALogP 3.51, HBA 7, HBD 3, PSA 105.4, QED 0.54
Compound (SMILES): COc1cc(-c2ccc(OCc3ccccc3)c(F)c2)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: ICFRPIRHGLMFBE-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 519.53, ALogP 5.43, HBA 6, HBD 2, PSA 100.45, QED 0.3
Compound (SMILES): O=C(N[C@@H](CC1CCNCC1)c1nc(CO)cs1)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIKey: WHZPZKIAMIABKQ-FQEVSTJZSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 478.54, ALogP 4.51, HBA 5, HBD 4, PSA 90.04, QED 0.4
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3ccc(-c4cccnc4)cc3[nH]2)n1
InChIKey: ZXSWKJBPONSMHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal GST-tagged recombinant human full length ASK1 expressed in baculovirus-infected Sf21 cells using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRF assay
Measurement: IC50 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 423.48, ALogP 4.72, HBA 6, HBD 2, PSA 101.38, QED 0.43
Compound (SMILES): Cn1cc(-c2ccc3ncc(-c4ccc(-c5ccc(Cl)cc5)s4)n3c2)cn1
InChIKey: QXZHRINOIMCXKR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 390.9, ALogP 5.78, HBA 5, HBD 0, PSA 35.12, QED 0.39
Compound (SMILES): CN(C)CCCn1ccc2cc(-c3nc(S(C)(=O)=O)nc4[nH]ccc34)ccc21
InChIKey: PNAZPTARVAORJD-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of N-terminal GST-tagged human BPTF (2914 to 3037 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells by HTRF assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 397.5, ALogP 2.93, HBA 6, HBD 1, PSA 83.88, QED 0.51
Compound (SMILES): C=C1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(C)=O)[C@@H](O)C(C)C)C(C)C)C(=O)N(C)/C(=C\C)C(=O)O[C@H](C(C)C)[C@H](NC(C)=O)C(=O)O[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: VRNDHAQPFNSDEN-CEUPWISKSA-N
Target: Guanine nucleotide-binding protein G(q) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P50148
Assay: Inhibition of wild type GNAQ (unknown origin) expressed in CRISPR/Cas9 engineered HEK293 cells
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 956.1, ALogP 0.49, HBA 14, HBD 5, PSA 276.46, QED 0.11
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1Nc1cccc(Cl)c1
InChIKey: NEPGCFLYDJDHJZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 389.89, ALogP 5.54, HBA 2, HBD 3, PSA 56.92, QED 0.41
Compound (SMILES): COc1cc(/C=C2/N=C(c3ccccc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc(OC)c1OC
InChIKey: PLKAYJXTWGNTQS-DEDYPNTBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow assay
Measurement: Ki = 5021.1 nM (pChEMBL 5.300000190734863)
Descriptors: MW 493.54, ALogP 3.19, HBA 7, HBD 1, PSA 120.52, QED 0.5
Compound (SMILES): COC(=O)c1ccc2c(c1)[nH]c1cnc(NC(=O)C3CC3)cc12
InChIKey: NFYDVYAISZMLPR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.33, ALogP 2.85, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): N#Cc1nc2ccccc2o1
InChIKey: WELHBLLMEXKKEH-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 144.13, ALogP 1.7, HBA 3, HBD 0, PSA 49.82, QED 0.56
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccncc1
InChIKey: VMVRZYRSNHFXGE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation into template
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 533.64, ALogP 4.99, HBA 8, HBD 2, PSA 130.05, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)NO)cc1F
InChIKey: BMXQRENAZWUHPR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC1 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase as substrate by fluorescent microplate reader assay
Measurement: IC50 = 6825 nM (pChEMBL 5.170000076293945)
Descriptors: MW 169.16, ALogP 1.25, HBA 2, HBD 2, PSA 49.33, QED 0.49
Compound (SMILES): COc1cccc(-n2cc(CN[C@@H]3C[C@H]3c3ccccc3)nn2)c1
InChIKey: VWLWVRIAYVQGGX-RBUKOAKNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 320.4, ALogP 2.92, HBA 5, HBD 1, PSA 51.97, QED 0.76
Compound (SMILES): COc1ccc(CNc2nc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc3ccsc23)cc1
InChIKey: XKDBAOPBWNWNEN-JXMROGBWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of LPS induced NO-dependent iNOS activity in mouse RAW 264.7 cells preincubated for 1 hrs followed by LPS stimulation and measured after 24 hrs by Griess reagent based assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 463.56, ALogP 5.51, HBA 8, HBD 1, PSA 74.73, QED 0.35
Compound (SMILES): COC[C@@H](O)CNC(=O)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(Cl)c2)ccn1
InChIKey: INCYWNODOZRDGM-FQEVSTJZSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 469.94, ALogP 3.9, HBA 5, HBD 2, PSA 74.69, QED 0.52
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1)c1ccc(F)cc1
InChIKey: CEMFKPIWXXKPRY-KEHHCENVSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 751.87, ALogP 9.38, HBA 8, HBD 2, PSA 128.23, QED 0.18
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)C(=O)Nc3ccc4c(ccn4C)c3)CC2)cc1
InChIKey: RTVAJYMKSUWXID-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 390.49, ALogP 2.77, HBA 4, HBD 1, PSA 57.58, QED 0.7
Compound (SMILES): Cc1cccc(CCC(C)NCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1.Cl
InChIKey: MLQSYBUOOQQRRI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 366.46, ALogP 3.19, HBA 4, HBD 4, PSA 85.35, QED 0.52
Compound (SMILES): O=C(C[C@@H]1Cc2cc(Cl)c3[nH]c(=O)oc3c2CN(CC(F)(F)F)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIKey: UGTZEWXIEYIRQN-SFHVURJKSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 620.03, ALogP 4.31, HBA 5, HBD 2, PSA 118.96, QED 0.45
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CN3CCN(c4cc(=O)n(-c5ccccc5)c5ccccc45)CC3)n2)cc1
InChIKey: YBJRNHDYWKGCFA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by using poly (Glu:Tyr 4:1) as substrate measured after 45 mins by Kinase-Glo max based microplate reader
Measurement: IC50 = 167.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 535.67, ALogP 5.18, HBA 7, HBD 1, PSA 70.47, QED 0.32
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C(=O)C(c1ccccc1)S3
InChIKey: UVOQKRFCRCAEQR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.44, ALogP 3.75, HBA 6, HBD 0, PSA 56.89, QED 0.54
Compound (SMILES): NC(=O)NCCNC(=O)c1ccc(C#Cc2ccc3c(c2)C=C([N+](=O)[O-])C(C(F)(F)F)O3)cc1
InChIKey: VTDLBHIFCHWZEM-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 474.4, ALogP 2.43, HBA 5, HBD 3, PSA 136.59, QED 0.26
Compound (SMILES): CC1=C(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2F)NC2C=CC(c3cnn(C4CC4)c3)=CN2C1=O
InChIKey: PMHCSLRDQVEIIJ-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of BPTF (unknown origin) by AlphaScreen assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 539.64, ALogP 2.31, HBA 8, HBD 2, PSA 102.81, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)[C@H](Cc1cc3ccccc3[nH]1)N(C=O)CC2
InChIKey: KDXYPENLIJGDTB-IBGZPJMESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 3.48, HBA 3, HBD 1, PSA 54.56, QED 0.72
Compound (SMILES): COc1cnc(N(C)C)nc1-c1cnn2ncccc12
InChIKey: YVYSDZRVXBRFFP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 270.3, ALogP 1.26, HBA 7, HBD 0, PSA 68.44, QED 0.71
Compound (SMILES): Cc1cccc(CNCCOc2cccc3c2CC(=O)N3Cc2ccccc2)c1
InChIKey: JGMWMHBTXUDMOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 386.5, ALogP 4.25, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: MGNVEAOMNOLWIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed in baculovirus expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 680.16, ALogP 6.59, HBA 9, HBD 3, PSA 154.76, QED 0.11
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2ncccn2)CC1
InChIKey: KTQNLFJFAOQCKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 415.52, ALogP 1.61, HBA 7, HBD 0, PSA 86.71, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2csc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)c1
InChIKey: QYHLZBUMTADYQI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 481.6, ALogP 4.31, HBA 8, HBD 2, PSA 96.45, QED 0.42
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(-c2ccc(F)cc2N2CCCCC2)nn1
InChIKey: HPPLHBZPGWFTAK-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 378.47, ALogP 3.42, HBA 5, HBD 1, PSA 75.19, QED 0.83
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(c3)CCN4S(=O)(=O)C(F)(F)F)ncc2F)cn1
InChIKey: CEXXEJLTBYXKAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 481.44, ALogP 3.35, HBA 8, HBD 1, PSA 116.8, QED 0.54
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(F)CC3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: LVAOMOMHLGLLGD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 738.35, ALogP 7.76, HBA 7, HBD 2, PSA 89.86, QED 0.11
Compound (SMILES): O=C(O)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIKey: KYQUQPGKVRWOAN-UHFFFAOYSA-N
Target: Pannexin-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIP4
Assay: Inhibition of mouse Panx-1 expressed in Xenopus laevis oocytes assessed as inhibition of membrane current cells held at -60 mV and voltage steps to +60 mV in presence of CBX measured by Whole cell voltage clamp assay relative to control
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 296.28, ALogP 3.3, HBA 4, HBD 1, PSA 85.37, QED 0.59
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CC[C@H]1C[C@@H](Oc1ccc(F)cc1)C2
InChIKey: NPUDIGSRMLAEEY-QLPKVWCKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 379.46, ALogP 2.93, HBA 4, HBD 1, PSA 75.29, QED 0.89
Compound (SMILES): O=C1COCC(CCC(=O)N2CCC(COc3ccc(F)cc3Cl)CC2)N1
InChIKey: KCYMBOQJFQLUKD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.86, ALogP 2.39, HBA 4, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): Oc1ccc(CN2CCC(c3cc4ccccc4o3)CC2)cc1
InChIKey: KKGNJYSVNBJVDD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 = 34890 nM (pChEMBL 4.460000038146973)
Descriptors: MW 307.39, ALogP 4.52, HBA 3, HBD 1, PSA 36.61, QED 0.77
Compound (SMILES): CC[C@@H](N)C(=O)Nc1ccc(-c2cnco2)c(OC)c1
InChIKey: GSNGSJASTBVJBE-LLVKDONJSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 275.31, ALogP 2.03, HBA 5, HBD 2, PSA 90.38, QED 0.87
Compound (SMILES): COc1ccccc1OCc1cccc(C(=O)O)c1
InChIKey: ICGYAYVVXSSTEK-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 258.27, ALogP 2.97, HBA 3, HBD 1, PSA 55.76, QED 0.9
Compound (SMILES): Cc1c(OC[C@H](C)COc2ccc(F)c(C(=O)O)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: CUVSWSSRFZFCEF-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 432.49, ALogP 5.25, HBA 5, HBD 2, PSA 93.06, QED 0.53
Compound (SMILES): CCCC[Se]CC(O)CSc1ccc(S(N)(=O)=O)cc1
InChIKey: SBKSQUBIMHPBPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 382.41
Compound (SMILES): CCCCC(Oc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: KPRWGLQDBYNALG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 425.36, ALogP 3.82, HBA 7, HBD 1, PSA 80.4, QED 0.72
Compound (SMILES): CCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1cc(OC)c(O)c(OC)c1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: RFAWPSQXNVKRKD-SGJYFDFBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 598.72, ALogP 3.62, HBA 8, HBD 3, PSA 134.63, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)[C@H](CCCCN)NCc1ccc(-c2ccccc2)cc1)OCCCCCCCCCCCCCC.Cl
InChIKey: VXTCUZIITLNDOZ-FFHACYOXSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam3CSK4-induced TLR2/TLR1 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 778.26, ALogP 12.86, HBA 5, HBD 3, PSA 85.61, QED 0.06
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(c3ccccc3)CC4=O)cc2)cc1
InChIKey: CENUNUSPYZWTSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 473.55, ALogP 4.59, HBA 6, HBD 1, PSA 90.29, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2CC(C)C)cc1
InChIKey: KAXZLKBPFRUFTQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 532.1, ALogP 6.57, HBA 5, HBD 1, PSA 85.6, QED 0.3