lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N([C@H]2CCN(C(=O)C4CC4)C2)C(=O)N(c2ccccc2Cl)C3)ccc1N1CCN(C)CC1
InChIKey: CDCDYZLBZBKEPF-VWLOTQADSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 601.15, ALogP 4.89, HBA 7, HBD 1, PSA 88.15, QED 0.43
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](N)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCC(C)Nc3ccnc4ccccc34)[C@@]12C
InChIKey: PTFZDYSWPMVBCM-YTODNRISSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by HPLC method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 689, ALogP 7.89, HBA 8, HBD 3, PSA 115.57, QED 0.14
Compound (SMILES): CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: GCSGNRQFRNFANE-GZOLSCHFSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 369.51, ALogP 5.82, HBA 2, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(N(C)C)c4)cc3)c12
InChIKey: XNFNECKXICLHAD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 386.46, ALogP 4.64, HBA 4, HBD 3, PSA 85.94, QED 0.48
Compound (SMILES): CN(C)C(=O)CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: XVNFMCXDTAFEQB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 447.54, ALogP 5.2, HBA 5, HBD 2, PSA 73.91, QED 0.38
Compound (SMILES): CCCCCCC(CCCC(=O)NO)CCC(=O)Nc1ccccc1
InChIKey: UXTNAVQCAAGECX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by ELISA-based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 348.49, ALogP 4.67, HBA 3, HBD 3, PSA 78.43, QED 0.28
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NCC(C)(C)C(=O)N4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XVKAYPJUNZEKHF-DSSMMGBBSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human HA-tagged SGLT1 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 627.85, ALogP 2.67, HBA 8, HBD 4, PSA 122.57, QED 0.3
Compound (SMILES): O=C(NC1CC(c2ccccc2Cl)Oc2ccccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: YCMVNNBTUGGHDO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs by luminescence assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 483.9, ALogP 6.07, HBA 4, HBD 1, PSA 56.79, QED 0.49
Compound (SMILES): CC(C)C[C@@]1(C(N)=O)NC(=O)C[C@]1(C)O
InChIKey: SNBONYSNCLHAOU-UWVGGRQHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using H3(1-21)K9 after 60 mins by fluorescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 214.26, ALogP -0.47, HBA 3, HBD 3, PSA 92.42, QED 0.59
Compound (SMILES): Fc1cccc(CC2OC3(CCN(c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)cn4)CC3)c3ccccc32)c1
InChIKey: IJNJCMBQEDQSNA-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 4249 nM (pChEMBL 5.369999885559082)
Descriptors: MW 558.58, ALogP 7.59, HBA 4, HBD 1, PSA 54.04, QED 0.23
Compound (SMILES): NCCc1ccc(S(=O)(=O)n2ccc3ccccc32)cc1
InChIKey: SAAWPFPBTUMOHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 300.38, ALogP 2.38, HBA 4, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): COc1ccc2nc(/C=C/c3ccccc3)c(=O)n(CC(=O)O)c2c1
InChIKey: FHWICUVIXUQAMB-VQHVLOKHSA-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 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 336.35, ALogP 2.66, HBA 5, HBD 1, PSA 81.42, QED 0.77
Compound (SMILES): Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2ccc(F)cc12
InChIKey: MIYYLNFVBDOGHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 434.48, ALogP 3.15, HBA 9, HBD 2, PSA 107.01, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)OCC1CCN(Cc3ccccc3)C1)C2
InChIKey: DZBCKSIFPZCBPG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.48, ALogP 3.12, HBA 6, HBD 0, PSA 65.07, QED 0.52
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1c(Cl)ccc2cc(-c3ccccc3)nn12
InChIKey: MEAWVTYYMPXMHA-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 decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 366.81, ALogP 3.91, HBA 5, HBD 1, PSA 72.42, QED 0.59
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)cn1Cc1ccccc1
InChIKey: WSHKCQGPOQBZJI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 277.33, ALogP 2.7, HBA 3, HBD 1, PSA 60.91, QED 0.8
Compound (SMILES): CN(Cc1cc(F)cc(F)c1F)C(=O)C1CCC1
InChIKey: BDZGAOVAARIONY-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 = 8237 nM (pChEMBL 5.079999923706055)
Descriptors: MW 257.25, ALogP 2.86, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): FC(F)(F)c1ccn2ccnc2c1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1
InChIKey: GHOHFDJZQDMJJG-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.52, ALogP 5.19, HBA 6, HBD 0, PSA 36.67, QED 0.42
Compound (SMILES): COC(=O)c1ccc([N+](=O)[O-])c(-c2nc3ccccc3n(Cc3ccccc3)c2=O)c1
InChIKey: LGJHIKHWNHXUQH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 415.41, ALogP 3.81, HBA 7, HBD 0, PSA 104.33, QED 0.28
Compound (SMILES): CCCn1c(NCc2cccc(Cl)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: UWZWSSGLKRDCBW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 385.9, ALogP 4.45, HBA 5, HBD 2, PSA 75.6, QED 0.66
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)C1CCCN(c2ccnc3ncnn23)C1
InChIKey: VKVZSAKDZAIGAN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by IMAP assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 362.44, ALogP 2.47, HBA 6, HBD 1, PSA 75.42, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(S(F)(F)(F)(F)F)cc1)N(Cc1ccccc1)c1ccc(Oc2ccccc2)cc1
InChIKey: SUZBAMAJXGRFEB-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 541.56, ALogP 8.53, HBA 3, HBD 0, PSA 46.61, QED 0.21
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1cc2ccccn2n1
InChIKey: ASYRWYXXPRLTPR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23990 from human D1 receptor expressed in HEK293T cell membranes
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 439.54, ALogP 3.01, HBA 6, HBD 1, PSA 62.11, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CCC(=O)CCc3ccc(OC(C)=O)c(OC(C)=O)c3)cc2)cc1
InChIKey: ZXVCPQDYEPPAGA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human TZM-bl cells infected with CCR5-tropic HIV-1 Bal assessed as inhibition of viral entry after 3 days by luciferase reporter gene assay
Measurement: EC50 = 30630 nM (pChEMBL 4.510000228881836)
Descriptors: MW 503.55, ALogP 4.93, HBA 7, HBD 1, PSA 108, QED 0.29
Compound (SMILES): COCCNC(=O)N1CCc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3c2C1
InChIKey: JNUYJNUOJUUYFT-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 453.51, ALogP 0.32, HBA 10, HBD 2, PSA 136.03, QED 0.52
Compound (SMILES): CC(=O)SCC(Cc1ccccc1)c1nnn[nH]1
InChIKey: AZFCLGWNMXEQRS-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 6His-tagged VIM-2 (V27 to E268 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 262.34, ALogP 1.81, HBA 5, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): CCC(=O)CC[C@]1(C)C(=O)[C@H](O)C[C@@H]2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]21C
InChIKey: ZQXRPVNZMWLJAD-AHKSPXFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11beta-HSD1 expressed in HEK293 microsomal fraction using [3H]cortisone as substrate after 2 hr by scintillation proximity assay
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 434.62, ALogP 4.88, HBA 5, HBD 1, PSA 80.67, QED 0.62
Compound (SMILES): O=C1NCCc2nc(-c3ccccc3)cc(Nc3cccc4ncccc34)c21
InChIKey: KZRSALSNMARGNI-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 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 366.42, ALogP 4.33, HBA 4, HBD 2, PSA 66.91, QED 0.57
Compound (SMILES): Cc1ccccc1CCNc1nc(CCc2ccccc2)nc2sc(C(=O)O)c(C)c12
InChIKey: KWKYOXRPCRBOAX-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 431.56, ALogP 5.45, HBA 5, HBD 2, PSA 75.11, QED 0.39
Compound (SMILES): Clc1cccc(-c2cnc3ccc(N4CCC(N5CCCCC5)CC4)nn23)c1
InChIKey: CEHSVNYYAPNMFI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.94, ALogP 4.5, HBA 5, HBD 0, PSA 36.67, QED 0.65
Compound (SMILES): COc1cccc(C(=O)C(CCC2CCN(Cc3cccc(C)c3)CC2)C(C)=O)c1
InChIKey: ZRZYDOAAVXNOAX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 407.55, ALogP 5.08, HBA 4, HBD 0, PSA 46.61, QED 0.43
Compound (SMILES): Cc1[nH]nc(Nc2nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCCCC3)n2)c1C
InChIKey: XXPQJTFVGDLHPS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 489.63, ALogP 5.21, HBA 8, HBD 4, PSA 123.75, QED 0.36
Compound (SMILES): COC(=O)c1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1
InChIKey: DXVRGRVYLQRZHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human His-tagged AXL expressed in insect cells after 60 mins by Z'-LYTE assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 4.68, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccc(Br)cc1
InChIKey: COKPBQBGLKTUQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 478.41, ALogP 3.4, HBA 6, HBD 0, PSA 54.78, QED 0.56
Compound (SMILES): CCc1cnc(N2CCC(Oc3ncnc4c(-c5ccc(C(=O)N(C)OC)cc5)csc34)CC2)nc1
InChIKey: KCJVOPFJOAHHFR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells harboring CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.62, ALogP 4.39, HBA 9, HBD 0, PSA 93.57, QED 0.34
Compound (SMILES): N=C(NCCCOc1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: GSZIMJLFQMYTIP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membranes
Measurement: Ki = 45.32 nM (pChEMBL 7.340000152587891)
Descriptors: MW 355.34, ALogP 4.25, HBA 2, HBD 3, PSA 57.14, QED 0.31
Compound (SMILES): CNCc1cccc(Cc2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1
InChIKey: RTIHEFJLMDWVJV-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 459.58, ALogP 3.4, HBA 9, HBD 3, PSA 121.13, QED 0.39
Compound (SMILES): CC(=O)N1Cc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cc(C5CC5)on4)c3)c2C1
InChIKey: YUVGBIYMUASXPM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 444.45, ALogP 4.03, HBA 8, HBD 1, PSA 115.38, QED 0.51
Compound (SMILES): CCNC(=O)c1ccc(-c2cc3nnn(C4CCN(c5ncc(CC)cn5)CC4)c3cn2)cc1Cl
InChIKey: NZLPHDLOFFVEBR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as stimulation of cAMP level measured after 30 mins by HTRF assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 491, ALogP 4.09, HBA 8, HBD 1, PSA 101.72, QED 0.43
Compound (SMILES): O=c1[nH]c(=S)c(C2c3ccccc3Oc3ccccc32)cn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: UQMGRTNHDUGBDZ-WGLAORFKSA-J
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 747.33, ALogP 3.4, HBA 12, HBD 7, PSA 247.3, QED 0.07
Compound (SMILES): O=C(Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: XTJUXNXEADBJCX-NRFANRHFSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant full length human DGAT1 expressed in Sf9 insect cells using 1,2-didecanoyl-sn-glycerol as substrate after 60 mins in presence of palmitoyl-1-14C coenzyme A by scintillation counting
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 498.46, ALogP 5.1, HBA 4, HBD 3, PSA 111.63, QED 0.45
Compound (SMILES): CCCCCCNC(c1cccc([N+](=O)[O-])c1)P(=O)(O)CC[C@H](N)C(=O)O
InChIKey: CZFHKLILBAYRNV-VYRBHSGPSA-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.4, ALogP 2.84, HBA 6, HBD 4, PSA 155.79, QED 0.17
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2cc(C)ccc2[nH]1
InChIKey: JSNVPUCVSWZZQB-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.42, ALogP 3.39, HBA 5, HBD 2, PSA 84.08, QED 0.54
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccc(NC(=O)C4CC4)cc3)nc(N3CCOCC3)n2)n[nH]1
InChIKey: GEWGOGLSSRSKQJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 435.49, ALogP 2.58, HBA 9, HBD 4, PSA 132.98, QED 0.44
Compound (SMILES): N#Cc1ccc(Nc2nccc(OCc3cccc(F)c3)n2)cc1
InChIKey: ZZLXDVUVHCYMNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 320.33, ALogP 3.81, HBA 5, HBD 1, PSA 70.83, QED 0.77
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)C(=O)N[C@@H](C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: ZNOGCBHMCBWPGW-ZWKOTPCHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase His-tagged p66/p51 associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 539.06, ALogP 4.66, HBA 5, HBD 3, PSA 121.02, QED 0.32
Compound (SMILES): O=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1cccc(OCc2ccccc2)c1
InChIKey: BHMKGMWMMMZMJN-UHFFFAOYSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 437.5, ALogP 5.03, HBA 4, HBD 1, PSA 63.57, QED 0.46
Compound (SMILES): C=C1[C@H]2CC[C@@]3(C(=O)C[C@@H]4[C@@]5(C)CCC[C@@]4(CN(CCO)C5)[C@@H]3C2)[C@@H]1O
InChIKey: LDYSWDMNYLEUCU-CCXLZGIPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 359.51, ALogP 2.39, HBA 4, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): CCc1ccc2c(/C=C3\Oc4c(ccc(O)c4CN4CCNCC4)C3=O)c[nH]c2n1
InChIKey: OCYSYXZJZXMCNF-JAIQZWGSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.47, ALogP 2.85, HBA 6, HBD 3, PSA 90.48, QED 0.58
Compound (SMILES): Cl.NCC1OB(O)c2c(OCCc3ccccc3)ccc(Cl)c21
InChIKey: GVJRTMJZEUSOHZ-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 317.58
Compound (SMILES): NC(=O)c1cccc(N2C(=O)CC(N3CCN(c4ccccc4F)CC3)C2=O)c1
InChIKey: HKVVLACIWVLIAI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.42, ALogP 1.38, HBA 5, HBD 1, PSA 86.95, QED 0.79
Compound (SMILES): Cn1ccc2c(CCNS(=O)(=O)c3ccc(/C=C/C(=O)NO)cc3)cccc21
InChIKey: BESZEUWJRGYGSJ-JXMROGBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 using Fluor-de-Lys as substrate after 60 mins by spectrofluorimetric analysis
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 399.47, ALogP 2.22, HBA 5, HBD 3, PSA 100.43, QED 0.32
Compound (SMILES): CSc1sc(C(=O)Nc2ccon2)c2c1-c1sncc1CC2
InChIKey: GTCHOWGVVHHKBH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 349.46, ALogP 3.93, HBA 7, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): COCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N
InChIKey: CODOEAGTQUBEHK-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 433.58, ALogP 3.46, HBA 9, HBD 1, PSA 101.91, QED 0.47
Compound (SMILES): CC(=O)N1CCc2nc3ccc(C#N)cc3c(NCc3ccc(F)c(Cl)c3)c2C1
InChIKey: WACGZHIKGMBIMA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 using FAM-labelled cGMP as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 408.86, ALogP 4.42, HBA 4, HBD 1, PSA 69.02, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIKey: QJPLTUQPUCZJMX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval by PatchXpress electrophysiology assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 431.95, ALogP 3.17, HBA 7, HBD 2, PSA 87.22, QED 0.73
Compound (SMILES): CN(C)C(=O)CCCCCCC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: JTMRWTFYOKVLOW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 547.7, ALogP 5.36, HBA 7, HBD 2, PSA 112.46, QED 0.3
Compound (SMILES): N#Cc1ccc(-n2nc(C(=O)N3CCC[C@@H](N)C3)cc2OC[C@@H]2CCC(=O)N2)cc1
InChIKey: GAIODNFLPQZKLW-CVEARBPZSA-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 408.46, ALogP 0.96, HBA 7, HBD 2, PSA 126.27, QED 0.76
Compound (SMILES): CCN(Cc1cccs1)C(=O)COc1ccc(C(C)C)cc1
InChIKey: MOIPAMAGDUJFPE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 317.45, ALogP 4.3, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(OC(F)(F)F)c1)c1ccc(C(=O)O)cc1
InChIKey: KJQSBQCQZZICHH-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 480.83, ALogP 5.62, HBA 5, HBD 2, PSA 97.75, QED 0.46
Compound (SMILES): C=CC1CN(CCCCc2ccccc2)CCc2ccc(OC)cc21
InChIKey: RELAUZJYSYSZPY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from human NR1-1a/NR2B receptor expressed in Mouse L(tk-) cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 335.49, ALogP 4.85, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): Cl.O=C(O)c1ccc(O[C@@H]2CN[C@H](C(=O)O)C2)cc1
InChIKey: UXEGYVXMUKZQFZ-IYPAPVHQSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]NF608 from eGFP-fused recombinant rat full length GluK1 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 251.24, ALogP 0.58, HBA 4, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C(N)=O
InChIKey: NVXBSVRJYKSJFK-UEETXQNJSA-N
Target: Mu opioid receptor-like OR2 (SINGLE PROTEIN), Danio rerio
UniProt: B8JHS2
Assay: Displacement of [3H]DPN from zebrafish mu opioid receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 312.6 nM (pChEMBL 6.5)
Descriptors: MW 790.89, ALogP -3.39, HBA 14, HBD 10, PSA 296.33, QED 0.07
Compound (SMILES): c1coc(-c2nnc3sc(-c4ccc5ccccc5n4)nn23)c1
InChIKey: JGVXBWBZHDVUSZ-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 319.35, ALogP 3.66, HBA 7, HBD 0, PSA 69.11, QED 0.5
Compound (SMILES): CN1CCC(Oc2ccn3c(-c4ccc(C(N)=O)c(OCc5ccccc5)c4)cnc3c2)CC1
InChIKey: SVRYNEXYUGAOHM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expressed in baculovirus infected sf21 cells using biotin labelled-STK-3 substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 456.55, ALogP 4.15, HBA 6, HBD 1, PSA 82.09, QED 0.45
Compound (SMILES): O=C(c1nccs1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)C2
InChIKey: AURKEGXHQRGHFD-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone GS Red from human glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 589.5, ALogP 5.68, HBA 7, HBD 0, PSA 85.16, QED 0.28
Compound (SMILES): O=c1[nH]c2ncccc2n1C1CCN(c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cn2)CC1
InChIKey: BGSHQVNWBNBMSW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 479.47, ALogP 4.52, HBA 6, HBD 2, PSA 95.49, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCCCC3)cc2)c2c(n1)CCCC2
InChIKey: AYXHIXKXBZBOPL-DEOSSOPVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 502.64, ALogP 2.49, HBA 7, HBD 3, PSA 120.86, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)CC(SCCc1ccccn1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: KHPXCONIYNZEMW-WRRGMSIYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 6966.3 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1204.42
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4ncccc4o3)NC(=O)NC1=O)C2
InChIKey: PFSDJNORFCEZLT-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 392.37, ALogP 1.53, HBA 6, HBD 2, PSA 113.77, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(O)c2ncccc12)N1CCc2ccc(Cl)cc21
InChIKey: MIVKBAFIERDSEX-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant Clostridium botulinum BoNT/A light chain (425 amino acids) using SNAP-25 as substrate preincubated for 20 followed by substrate addition measured for 25 mins by FRET analysis
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 360.82, ALogP 3.35, HBA 4, HBD 1, PSA 70.5, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)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: DRCIGIKQBILLHE-FVMQRRFMSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1042.39
Compound (SMILES): Cc1ccc(OCC(=O)N(CCCO)Cc2cccs2)cc1
InChIKey: OPEMWNYNZZAMOM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 319.43, ALogP 2.85, HBA 4, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(S(=O)(=O)CCc3ccccc3)nn2)CC1
InChIKey: IESVJIJLLINWTR-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.62, ALogP 2.31, HBA 7, HBD 0, PSA 100.54, QED 0.51
Compound (SMILES): Cc1nc(N)c(-c2nc(C(=O)NCCN(C)C)nn2C)nc1-c1cnn2ccccc12
InChIKey: SIAHECVPIRYTBL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN-deficient human MDA-MB-468 cells assessed as reduction in AKT phosphorylation at Ser473
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 420.48, ALogP 0.77, HBA 10, HBD 2, PSA 132.15, QED 0.47
Compound (SMILES): CCCNCCc1ccccc1O
InChIKey: DJCYTZLJBVRYAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 179.26, ALogP 1.93, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1cc(C(N)=O)nc1-2
InChIKey: YWEPDHYSJZIHIS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 339.37, ALogP 2.34, HBA 4, HBD 2, PSA 81.14, QED 0.78
Compound (SMILES): COc1cc2cc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c(C)nc2cc1OC
InChIKey: KJVVJNXHKRXUIN-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human c-RAF using MEK1 as substrate in presence of [33P]ATP by Hotspot assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 497.47, ALogP 7.02, HBA 5, HBD 2, PSA 81.71, QED 0.3
Compound (SMILES): COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(-n2nccn2)n1
InChIKey: VBNZBEIKQYOXMG-RHSMWYFYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 433.47, ALogP 2.32, HBA 9, HBD 0, PSA 119.05, QED 0.6
Compound (SMILES): CCCn1nnc(NC(=O)COc2ccc(Cl)cc2C)n1
InChIKey: ZZFFQOZKPGBXHW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 23060 nM (pChEMBL 4.639999866485596)
Descriptors: MW 309.76, ALogP 2.06, HBA 6, HBD 1, PSA 81.93, QED 0.88
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCC(O)CC3)c2n1
InChIKey: RDBQZAOHLXXDCN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 454.1, ALogP 3.52, HBA 4, HBD 2, PSA 81.14, QED 0.68
Compound (SMILES): N#Cc1ccccc1C[C@H](NC(=O)c1cnn(-c2ccc(F)cc2)n1)C(=O)NC1(C#N)CC1
InChIKey: ZBRZBKUQCHNKDM-IBGZPJMESA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 443.44, ALogP 1.79, HBA 7, HBD 2, PSA 136.49, QED 0.57
Compound (SMILES): CCCS(=O)(=O)Oc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc(C(=O)NN3CCCCC3)c2C)cc1
InChIKey: OGHLFQUQQDHBMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 551.5, ALogP 5.4, HBA 7, HBD 1, PSA 93.53, QED 0.38
Compound (SMILES): CCc1coc2c1C(=O)C(=O)c1cc(C)ccc1-2
InChIKey: WLOFEYLAIKSGGS-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Substrate activity at NQO1 in human A549 cells assessed as NQO1-mediated two-electron reduction of compound by measuring cell growth inhibition treated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 240.26, ALogP 3.2, HBA 3, HBD 0, PSA 47.28, QED 0.72
Compound (SMILES): Ic1ccc(C(OCCCc2c[nH]cn2)c2ccccc2)cc1
InChIKey: JJHWOWWUTNJQFO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at H4 receptor in human SH-SY5Y cells assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.28, ALogP 4.75, HBA 2, HBD 1, PSA 37.91, QED 0.44
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)C[C@@H](C)CCC[C@H](NC(=O)c1c(F)cc(C)cc1F)c1nc-2c(Cl)[nH]1
InChIKey: WAJBWNOAEPSQOL-DJJJIMSYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 560, ALogP 6.11, HBA 5, HBD 4, PSA 125.21, QED 0.31
Compound (SMILES): COc1ccc(CN2CCCN(Cc3ccccc3)[C@H](C)C2)cc1
InChIKey: DQXPNGAYKBRAHC-GOSISDBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 324.47, ALogP 3.79, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): COc1ccc([C@H]2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1OC
InChIKey: DSZKDRPMIXOLCO-HXUWFJFHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 527.04, ALogP 7.58, HBA 5, HBD 0, PSA 36.28, QED 0.23
Compound (SMILES): COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(C(C)C)c(=O)n2C
InChIKey: WRCBUWZHGOJKHN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of human BRD9 (130 to 259 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 411.48, ALogP 3.34, HBA 6, HBD 1, PSA 101.19, QED 0.69
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCCCCC(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: BRWPGVRHKIWLEW-HKBQPEDESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 623.78, ALogP 6.14, HBA 6, HBD 5, PSA 138.34, QED 0.07
Compound (SMILES): COc1cccc(S(=O)(=O)N2CC[C@]34c5c6ccc(OC)c5O[C@H]3[C@H](N(C)C(=O)/C=C/c3ccoc3)CC[C@@]4(O)[C@H]2C6)c1
InChIKey: KUCBUMMRSSKKKY-LTMDYEENSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 2.44 nM (pChEMBL 8.609999656677246)
Descriptors: MW 606.7, ALogP 3.38, HBA 8, HBD 1, PSA 118.75, QED 0.41
Compound (SMILES): C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIKey: WNEODWDFDXWOLU-QHCPKHFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 664.81, ALogP 3.57, HBA 11, HBD 2, PSA 120.99, QED 0.31
Compound (SMILES): CCCCc1cc(OC2CCN(CCCCN(C)S(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl
InChIKey: FJPVXOICXTUSOE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 461.67, ALogP 4.48, HBA 5, HBD 0, PSA 62.74, QED 0.44
Compound (SMILES): CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1c1ccncc1
InChIKey: BSGXXDKBJWKEBK-KDOFPFPSSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 378.29, ALogP 3.51, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): O=C(O)Cc1nc(NC(=O)c2nc(Sc3ccccn3)ccc2Sc2ccc(F)cc2)sc1Cl
InChIKey: KOPZKACIIKMKDI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH coupled spectrophotometric assay
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 533.03, ALogP 5.91, HBA 8, HBD 2, PSA 105.07, QED 0.29
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NCCN4CCCCC4)nc32)cc1
InChIKey: MXQLEGLWDJMYDR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 617.15, ALogP 5.39, HBA 9, HBD 2, PSA 110.61, QED 0.2
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3ccccc3)nn2)CC1
InChIKey: LUNTUWSUYAYIBG-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 451.55, ALogP 2.23, HBA 6, HBD 1, PSA 95.5, QED 0.62