lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc(N2CCOCC2)ccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: FKFMPBPMIIRXQQ-QGZVFWFLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 465.56, ALogP 2.38, HBA 9, HBD 3, PSA 105.05, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: JSAMTSGAURNPRG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using N-(6-methoxypyridin-3-yl)octanamide as a substrate assessed as reduction in 6-methoxypyridin-3-amine formation by fluorescence microplate reader assay
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 572.54, ALogP 6.82, HBA 5, HBD 1, PSA 79.37, QED 0.28
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCO
InChIKey: ANLIWBJMRQBWBM-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-L1 (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 348.45, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.64
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](CC)CO)c2)n1)OCC
InChIKey: KTLWJJNFELXUNX-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp method
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 595.61, ALogP 4.7, HBA 11, HBD 2, PSA 155.28, QED 0.24
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(Cl)ccc2n1
InChIKey: MVGXSPYJCPIEBB-SECBINFHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to SOS1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 380.8, ALogP 5.37, HBA 4, HBD 2, PSA 63.83, QED 0.6
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)COC3CCCCC3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: ZKJRPHCLIQLNJF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 549.71, ALogP 4.09, HBA 6, HBD 1, PSA 92.08, QED 0.56
Compound (SMILES): C[C@@H](Cc1nncn1C)c1cccc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: VROXAXIAENSXCM-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 389.38, ALogP 3.83, HBA 5, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: IFQZDJHODZEQQI-CSLZCNNUSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5aR1 expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 4.345 nM (pChEMBL 8.359999656677246)
Descriptors: MW 915.15, ALogP -0.93, HBA 11, HBD 12, PSA 346.15, QED 0.03
Compound (SMILES): C/C(N)=N\C(=N\S(=O)(=O)N1CCCCC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: YYCNIKZOPYKSRX-OAQYLSRUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]- CP55940 from human CB2R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 487.03, ALogP 3.61, HBA 3, HBD 1, PSA 103.72, QED 0.53
Compound (SMILES): CCCCCCOc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: NELPEUCFJDAMAF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXR-alpha expressed in African green monkey COS-1 cells assessed as reduction in bexarotene-induced receptor transactivation at 1 uM by luciferase reporter gene assay
Measurement: Kd = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 516.6, ALogP 8.05, HBA 4, HBD 1, PSA 64.35, QED 0.31
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)Nc3cc(Cl)cc(N4CCC(N(C)C)CC4)c3)[nH]c12
InChIKey: CYMUKCDJRAOOBQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 in human A549 cells assessed as H3K36 trimethyl mark incubated for 3 days by in-cell western assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 428.94, ALogP 5.05, HBA 3, HBD 2, PSA 51.37, QED 0.61
Compound (SMILES): CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)C2(CCCC2)CN3)c1F
InChIKey: HPLDWJVEVHEYKM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate by TDI- high-throughput based mass spectrometry method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 388.87, ALogP 4.06, HBA 4, HBD 2, PSA 71.25, QED 0.76
Compound (SMILES): O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc(F)c(F)c1
InChIKey: KRJIVVRGSAPJAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 438.47, ALogP 3.97, HBA 5, HBD 0, PSA 63.41, QED 0.52
Compound (SMILES): NC(=O)Cc1cnc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(Cl)nc43)CC2)s1
InChIKey: PAGBKXIPMIUHIX-DTORHVGOSA-N
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Inhibition of ChoKbeta (unknown origin) by HTS assay
Measurement: IC50 = 5429 nM (pChEMBL 5.260000228881836)
Descriptors: MW 434.91, ALogP 1.92, HBA 9, HBD 3, PSA 154.7, QED 0.52
Compound (SMILES): CC(C)(C#N)CCOc1cc2c(F)c(N3CC(=O)NS3(=O)=O)c(O)cc2cc1O
InChIKey: OYNCWBAUKIVNKV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTPN1 (unknown origin) by Mobility shift assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 423.42, ALogP 1.89, HBA 7, HBD 3, PSA 139.96, QED 0.67
Compound (SMILES): O=C(CCCSC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1)NO
InChIKey: VGUURLUFIOIIBI-SFHVURJKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human HDAC2 using Boc-Lys(acetyl)-AMC as fluorogenic substrate measured after 1 hr by flourescence plate reader method
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 431.51, ALogP 2.94, HBA 6, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC(O)C3)ccn2)c1
InChIKey: GMVPZMDKCWGJJW-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 438.51, ALogP 2.13, HBA 8, HBD 2, PSA 113.24, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc2c(c1)OC(c1cccc(Br)c1)CC2=O
InChIKey: WWSDWKVZMTWOND-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.27, ALogP 5.5, HBA 3, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): Cc1cc(C=O)ccc1N1CCCC1
InChIKey: OOQCMWBRBGSKQX-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluorimetric analysis
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 189.26, ALogP 2.41, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCN(C4CC4)CC3)c12
InChIKey: YJCUOPUYDCNYOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 557.05, ALogP 4.93, HBA 7, HBD 2, PSA 113.1, QED 0.33
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1
InChIKey: JXQACBKQPQKDBW-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells at -80 mV holding potential by automated patch-clamp method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 455.4, ALogP 2.78, HBA 8, HBD 2, PSA 131.21, QED 0.61
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cc(C(F)(F)F)c(Cl)cn2)c1
InChIKey: CXGPYZCMGOUOSS-VIFPVBQESA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 442.85, ALogP 4.38, HBA 7, HBD 1, PSA 85.59, QED 0.59
Compound (SMILES): O=C(NC1CCN(CCO)C1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: KBTZEJHKXDQMGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 575.48, ALogP 3.53, HBA 7, HBD 4, PSA 140.31, QED 0.25
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1Cl)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: PCGXWBCXAWPIRK-OAHLLOKOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 455.95, ALogP 2.64, HBA 8, HBD 3, PSA 95.82, QED 0.54
Compound (SMILES): COc1cc(OC)cc(-c2ncc(/C=C/C(=O)NO)s2)c1
InChIKey: HYNKXGFKJRICCE-ONEGZZNKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 306.34, ALogP 2.35, HBA 6, HBD 2, PSA 80.68, QED 0.5
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(OC(F)F)cc13
InChIKey: HXOIJVCEWHZPBJ-HFTRVMKXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-Citalopram from SERT receptor (unknown origin) expressed in HEK cell membrane incubated for 2 hrs by liquid scintillation counter analysis
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 307.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(/C=C/C(=O)O)cn2)N1CC(C)(C)F
InChIKey: QJFJERHCHHZBEE-WKRHYTHFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 407.49, ALogP 4.74, HBA 3, HBD 2, PSA 69.22, QED 0.6
Compound (SMILES): C[C@H](Sc1nnc[nH]1)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChIKey: DVQNJNLCWWZWAS-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.46, ALogP 4.46, HBA 5, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): Cc1cc(Oc2cccc(-c3c(C)nnn3C3CCNCC3)n2)cc(-c2ccccc2)c1
InChIKey: KWBYOXFHWZPYSO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 425.54, ALogP 5.34, HBA 6, HBD 1, PSA 64.86, QED 0.47
Compound (SMILES): N#Cc1cccc(CCNC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: WWBUXPKVGGPSAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity against human CB1 receptor expressed in HEK293 cells membrane measured after 60 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 299.76, ALogP 3.58, HBA 2, HBD 2, PSA 64.92, QED 0.91
Compound (SMILES): CNC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12
InChIKey: GPAHDXKBAQEUEW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG ion channel by Q patch-clamp method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 422.48, ALogP 3.4, HBA 6, HBD 2, PSA 84.17, QED 0.66
Compound (SMILES): Cn1cnnc1[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5CCC(F)CC5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: NFFLVSSOYRBZPJ-XMMPIXPASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 561.56, ALogP 4.91, HBA 6, HBD 0, PSA 63.49, QED 0.4
Compound (SMILES): CCCNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: QYZBESMYSKJSRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by microbeta scintillation counter analysis
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 303.83, ALogP 4.56, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1CCN(C2CCN(c3ncccn3)CC2)C1=O
InChIKey: HUFTXBZQLSLZFB-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 (unknown origin) expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 459.35, ALogP 2.63, HBA 5, HBD 2, PSA 90.46, QED 0.73
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(F)cc3)n2)c1
InChIKey: JCBNIWXCRICZMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 538.63, ALogP 4.45, HBA 9, HBD 2, PSA 110.51, QED 0.25
Compound (SMILES): NOCCOCCOCCOCCN(CCO)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: WBUJXSQNOORSEW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta by TR-FRET based Adapta assay
Measurement: IC50 = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 582.61, ALogP 0.72, HBA 14, HBD 2, PSA 155.37, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2CC2)C(=O)N1)C(N)=O
InChIKey: QNZCAAPOFHZUQT-ZJZGAYNASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 645.76, ALogP -1.13, HBA 10, HBD 5, PSA 219.74, QED 0.24
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](N=[N+]=[N-])[C@H]1O
InChIKey: JNFKVLCCOXILRM-QRIZHPKHSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of biotin-asialofetuin binding to mouse Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 532.5, ALogP 1.17, HBA 11, HBD 3, PSA 167.85, QED 0.21
Compound (SMILES): CCN(CC)C(=O)c1cncc(-c2ccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)cc2)c1
InChIKey: ZLWUDSOXAFPRNO-RCZVLFRGSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 30470 nM (pChEMBL 4.519999980926514)
Descriptors: MW 588.03, ALogP 5, HBA 5, HBD 3, PSA 103.43, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(-n2ccc3cnc(Nc4cnn(CCCCCC(=O)NO)c4)nc32)cc1
InChIKey: NTRRQDQMVTVMHN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 483.55, ALogP 2.83, HBA 10, HBD 3, PSA 144.03, QED 0.18
Compound (SMILES): Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccc(F)cc2)cc1
InChIKey: LISBHANFFRGXOI-HKBQPEDESA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8
Measurement: IC50 >= 24300 nM (pChEMBL 4.613999843597412)
Descriptors: MW 562.73, ALogP 7.69, HBA 5, HBD 1, PSA 71.89, QED 0.29
Compound (SMILES): NCc1nnc(O)c2ccc(-c3ccccn3)cc12
InChIKey: HQMYTIBHGICAAC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of MTA-bound human PRMT5 co-complexed with MEP50 using biotin labelled histone H4 peptide (1 to 15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 95800 nM (pChEMBL 4.019999980926514)
Descriptors: MW 252.28, ALogP 1.86, HBA 5, HBD 2, PSA 84.92, QED 0.73
Compound (SMILES): CCc1cc(N2CCC2)nc2cc(F)cc(OCc3cncc(-n4cc(C5CCCO5)c5c(N)ncnc54)c3)c12
InChIKey: PUXXARCYGYVCHQ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 539.62, ALogP 5.29, HBA 9, HBD 1, PSA 104.21, QED 0.3
Compound (SMILES): c1coc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: SJUNPBBKTNPXAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant N-terminal His6-tagged human STK3 (18 to 311 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 270.29, ALogP 2.05, HBA 5, HBD 1, PSA 67.18, QED 0.77
Compound (SMILES): CC(Sc1nncn1C)c1ccc(F)c(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: RLSBDFZEBZBCSD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 425.41, ALogP 4.47, HBA 6, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIKey: KRAOGCWKHIYGHD-DYLGSBMWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 29640 nM (pChEMBL 4.53000020980835)
Descriptors: MW 344.24, ALogP 3.71, HBA 3, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: COHBIHRRXGDKSD-AWEZNQCLSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2 (unknown origin) expressed in human HEK cells by immunoprecipitation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.44, ALogP 1.21, HBA 5, HBD 1, PSA 70.57, QED 0.9
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OTNYCLMYJRQZES-AFYMLCFISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1487.73
Compound (SMILES): C=CCCN(C)CCN(C)c1cc(OC)c(Nc2nccc(Nc3cn(C)c4ccccc34)n2)cc1NC(=O)C=C
InChIKey: QZGGDCZHEKHFRZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/C797S double mutant (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 2.003 nM (pChEMBL 8.699999809265137)
Descriptors: MW 554.7, ALogP 5.53, HBA 9, HBD 3, PSA 99.58, QED 0.14
Compound (SMILES): COc1cnc(-c2cn([C@H]3COC[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](n5cc(-c6cc(F)c(F)c(F)c6)nn5)[C@H]4OC)[C@@H]3O)nn2)nc1
InChIKey: UODPRPZFTXVPTL-LNQQVJPHSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of biotin-asialofetuin binding to mouse Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 666.64, ALogP 0.79, HBA 16, HBD 3, PSA 184.81, QED 0.21
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCCCO)c12
InChIKey: PSDGLCKPEAGEKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Enzymatic Activity Assay: The compounds were tested for serum and glucocorticoid-regulated kinase 1 (SGK-1) inhibitory activity in a substrate phosphorylation assay designed to measure the ability of the isolated enzyme to catalyze the transfer of phosphate from ATP to serine/threonine residues in a fluorescein-labeled substrate peptide, using recombinant human SGK-1 enzyme produced in a baculovirus system (Biomol, Hamburg, Germany, Cat. No. 4-331). The synthesized fluorescent labeled peptide substrate contained (5(6)-Carboxyfluorescein)-RPRAATF-NH2. The phosphorylated substrate peptide and non-phosphorylated substrate peptide were separated with caliper life science's lab-chip technology based on a micro fluidics method. All fluid flow was established on the chip by applying a vacuum of a few psi to the waste well transporting fluid from various sources through interconnecting channels. Because the phosphoryl group is doubly negatively charged, under the pressure-driven hydrodynamic flow and the voltage-driven flow within the electric field, the fluorescent labeled peptide substrate and its phosphorylation product appear at different times in the detection window to the detection point. Substrate turnover can thus be determined as the ratio of the product peak area and the sum of substrate peak area and product peak area.The enzyme reaction was carried out in a buffer containing 25 mM Tris-HCl (pH 7.4), 5 mM MgCl2, 2 mM MnCl2, 2 mM DTT, and 0.03% bovine serum albumine. The enzyme was pre-incubated with the test compound for 30 min at 24° C. The kinase reaction was initiated by addition of the substrate mixture containing the peptide substrate (final concentration 1 μM) and ATP (final concentration 10 μM). After 60 min incubation at 37° C., the enzyme reaction was terminated by adding a buffer containing 100 mM Hepes (pH 7.4) and 35 mM EDTA.
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 491.93, ALogP 3.68, HBA 7, HBD 3, PSA 130.09, QED 0.32
Compound (SMILES): CN1CCN(c2cccc(C(O)C(=S)N3CC4=C(C3)CN(S(=O)(=O)c3ccc5c(c3)OCCO5)C4)c2)CC1
InChIKey: BXXZJVZPFHVSIV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 556.71, ALogP 1.89, HBA 8, HBD 1, PSA 85.79, QED 0.44
Compound (SMILES): COC(=O)c1cccc(-c2cn([C@H]3COC[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](n5cc(-c6cc(F)c(F)c(F)c6)nn5)[C@H]4OC)[C@@H]3O)nn2)n1
InChIKey: WQNOYCNBLWRZSC-DMOAPALPSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of biotin-asialofetuin binding to mouse Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 693.66, ALogP 1.17, HBA 16, HBD 3, PSA 188.99, QED 0.17
Compound (SMILES): Cc1cc(Oc2cccc(-c3c(C)nnn3C3CCNCC3)n2)cc(C2CCCCC2)c1
InChIKey: DJOSBFFRDVKYBC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 431.58, ALogP 5.72, HBA 6, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): CC1=C(C(=O)NCc2ccccc2CO)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: AXFPXEVGXVVDSK-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 501.97, ALogP 4.68, HBA 7, HBD 4, PSA 111.78, QED 0.31
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-c3ccc(C(=O)O)cc3)cc2Cl)N1CC(C)(C)F
InChIKey: BFNWNOMOVAVMFF-CHAGWJKLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 509, ALogP 7.41, HBA 2, HBD 2, PSA 56.33, QED 0.29
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(Cl)cc5Cl)CC4)ccc3C2=O)C(=O)N1
InChIKey: IXUJFBSXUSAZAT-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.4, ALogP 4.13, HBA 4, HBD 1, PSA 69.72, QED 0.66
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5sc(N6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: HDAZKZWGWOKUBP-CXEBNRJLSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 536.59, ALogP 2.91, HBA 12, HBD 2, PSA 129.37, QED 0.34
Compound (SMILES): C[C@@]1(c2cccc(NC(=O)c3ccc(Br)cn3)c2)CCSC(N)=N1
InChIKey: FSIYTVBWWROBPT-KRWDZBQOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of APP751 (unknown origin) expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 405.32, ALogP 3.76, HBA 5, HBD 2, PSA 80.37, QED 0.82
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(CCc2ccccc2)CC1)c1ccccc1
InChIKey: DQDLHGVUSMQXRX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 378.56, ALogP 5.16, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): CCCn1cc(-c2ccc3c(=O)[nH]nc(CN)c3c2)cn1
InChIKey: HIBBZLJWKQADHF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of MTA-bound human PRMT5 co-complexed with MEP50 using biotin labelled histone H4 peptide (1 to 15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 283.33, ALogP 1.66, HBA 5, HBD 2, PSA 89.59, QED 0.76
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(S(N)(=O)=O)cc(C(F)(F)F)n2)c1
InChIKey: XOQHDXJBFXIMOO-LLVKDONJSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 468.46, ALogP 2.47, HBA 7, HBD 2, PSA 132.86, QED 0.57
Compound (SMILES): O=C(C(OC1CNC1)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: PLWHSFFYGXOESL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.57, ALogP 1.33, HBA 7, HBD 1, PSA 97.41, QED 0.6
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(F)(F)F)ccn2)c1
InChIKey: ZEOGOOGZVLEECC-NSHDSACASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 407.42, ALogP 4.33, HBA 6, HBD 1, PSA 72.7, QED 0.64
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCSCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KYQGKUVAYFDDCW-YFDVULCBSA-N
Target: N-alpha-acetyltransferase 40 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UY6
Assay: Inhibition of human NatD using H4-8 peptide substrate at 4 times Km value and AcCoA measured after 30 min incubation by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1310.14
Compound (SMILES): CNc1nc(-c2ccccc2)c(C#N)c(-c2ccccc2)n1
InChIKey: WPCXBPHMYDCKEE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 286.34, ALogP 3.72, HBA 4, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): Nc1ncnc2c1c(C1CCCC1)cn2[C@@H]1O[C@H](COc2ccc3ccc(N4CCC4)nc3c2)[C@@H](O)[C@@H]1F
InChIKey: LFUYNDVFLHMNSM-UWQCJCJPSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 518.59, ALogP 4.1, HBA 9, HBD 2, PSA 111.55, QED 0.39
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2\c3ccccc3C(C)(C)N2CCCCCC(=O)NCCCCCCCCNC(=O)/N=C(\N)NCCCc2nnc(N)s2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JEFDFDSWFJMYGX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in Sf9 cell membranes by competitive binding assay
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 957.32, ALogP 7.79, HBA 10, HBD 5, PSA 223.86, QED 0.01
Compound (SMILES): CC(=O)N1C[C@H]2C[C@@H]1C[C@@H]2c1ccc(-c2cc(C(=O)O)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIKey: RRRMHZXLZVEJAR-ONDZYYNLSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Inhibition of fluorescent antagonist binding to mouse P2Y14R expressed in HEK293 cells preincubated for 30 mins followed by addition of 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate incubated for 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 529.56, ALogP 7.62, HBA 2, HBD 1, PSA 57.61, QED 0.3
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(N[C@H]6C[C@H](N)C6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: NWHQEODZVXCGLE-YBYABJTHSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 559.61, ALogP 2.54, HBA 12, HBD 4, PSA 164.18, QED 0.23
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)[C@H](COCc3ccccc3)CC3CCCCC3)CC2(C)C)c(=O)cc1-c1ccccc1
InChIKey: AKGJERKUDFRVOB-DKHGMYDOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 641.85, ALogP 6.01, HBA 6, HBD 1, PSA 92.08, QED 0.28
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)c2ccc(N3CCCC3)cc2)c(Cl)c1
InChIKey: IZUGBXYWEQVSDD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluoresence-based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 407.92, ALogP 3.24, HBA 4, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): CCNc1ccc2ccc(OC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: HDGAYMXIRZRHHM-STCFGPAYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 434.5, ALogP 2.36, HBA 9, HBD 4, PSA 131.34, QED 0.36
Compound (SMILES): Cc1n[nH]c(C)c1N1CCN(c2cc(-c3nn[nH]n3)ccc2F)CC1
InChIKey: LMUSRPJMTIMANS-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all trans retinol from human urine biotinylated RBP4 incubated for 16 hrs measured by Scintillation Proximity Assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 342.38, ALogP 1.67, HBA 6, HBD 2, PSA 89.62, QED 0.75
Compound (SMILES): CC1=C(C(=O)NCc2cncn2C)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: NQKGRBLUZXVPQU-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 475.94, ALogP 3.92, HBA 8, HBD 3, PSA 109.37, QED 0.4
Compound (SMILES): Cc1cc(NCCN(C)C)c2ccc(OCc3cncc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: ZIPSSIUYJCBMGS-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 503.01, ALogP 4.46, HBA 9, HBD 2, PSA 107.01, QED 0.32
Compound (SMILES): Cc1oncc1-c1cc(C(N)=O)c2c(c1)c1ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc1n2CC1CC1
InChIKey: BUUXILONWUDAQO-IYBDPMFKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Time Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent resonance energy transfer binding assay (1), that measures the binding of a fluorescently labeled probe molecule to the bromodomain protein. The bromodomain protein, fluorescent probe molecule (either a biotinylated histone peptide or a fluorescently labeled small molecule), and dose-responsed test compound are incubated together to reach thermodynamic equilibrium. In the absence of a test compound, the bromodomain and small molecule are bound, resulting in a high fluorescent signal. In the presence of a sufficient concentration of inhibitor, this intercation is disrupted resulting in a loss of fluorescent resonance energy transfer.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 486.57, ALogP 4.52, HBA 6, HBD 1, PSA 103.59, QED 0.45
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(C)c(F)cc1C
InChIKey: DXUFDRBSRRXMPH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 515.61, ALogP 2.36, HBA 6, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PAAGVINOSUIAQC-ZVSWXMMXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cells in presence of naltrexone incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 450.54, ALogP 1.41, HBA 6, HBD 4, PSA 110.71, QED 0.55
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cnc2ccccc2c1
InChIKey: FPAMWJFOROLHQH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.39, ALogP 2.86, HBA 8, HBD 2, PSA 124.75, QED 0.49
Compound (SMILES): C[C@@H](NC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1)C(N)=O
InChIKey: WZDLLWUKMJOVAK-GOSISDBHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate in presence of ATP incubated for 45 mins by Lance ultra assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 575.63, ALogP 1.46, HBA 10, HBD 4, PSA 176.93, QED 0.31
Compound (SMILES): CCO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: JRNQRHXJBOOOOV-DGMCESFYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 390.41, ALogP -2.09, HBA 8, HBD 5, PSA 168.41, QED 0.37
Compound (SMILES): O=C(CCCCCCCNc1nn2c(=O)c3cc(Cl)ccc3nc2c2ccccc12)NO
InChIKey: LHCUTIKFUCAXGG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 453.93, ALogP 4.31, HBA 7, HBD 3, PSA 108.62, QED 0.11
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)CF)C(N)=O)[C@@H](C)O
InChIKey: SOZMHIJABUOUSN-ORMVGFHCSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin)
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 448.45, ALogP -2.88, HBA 7, HBD 8, PSA 223.8, QED 0.08
Compound (SMILES): CN(C)C(=O)c1cn(C[C@]2(O)CCN(C(=O)C(CC(F)(F)F)CC(F)(F)F)CC2(C)C)c(=O)cc1-c1ccccc1
InChIKey: QHDGACQFTTUPQF-AREMUKBSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 589.58, ALogP 4.73, HBA 5, HBD 1, PSA 82.85, QED 0.47
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(O)cc2)o1
InChIKey: DWPHZSYOQPNGSS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ measured after 20 mins by HPLC method
Measurement: IC50 = 2786 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.35, ALogP 4.24, HBA 3, HBD 1, PSA 53.68, QED 0.79
Compound (SMILES): CCOc1cccc(-c2ccc3c(-c4cccc(CO)c4)n[nH]c3c2)c1
InChIKey: SOEWZIDGOWEXBZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) (458 to 765 residues) transfected in Escherichia coli BL21(DE3) cells using Tyr04 peptide as substrate incubated for 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 4.79, HBA 3, HBD 2, PSA 58.14, QED 0.55
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cccc(C(F)(F)CO)n2)c1
InChIKey: UUDYQXNLCBLIAJ-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 401.42, ALogP 2.89, HBA 6, HBD 2, PSA 92.93, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2ncc(C(=O)NCCCCCCC(=O)NO)s2)cc1
InChIKey: ZVGSGHLOZJHCBV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human His-tagged HDAC3 expressed in baculovirus insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 462.57, ALogP 4.34, HBA 7, HBD 4, PSA 129.65, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: RUYOZHRADYVDAT-NCXCDEAASA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to recombinant SARS-COV2 S-RBD incubated for 5 mins by microscale thermophoresis analysis
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1993.04
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3cccc(C(=O)O)c3)nc12
InChIKey: JVJIGWJRIHBYAT-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 351.41, ALogP 3.11, HBA 6, HBD 3, PSA 114.02, QED 0.56