lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)C[C@H]1c1ccc(Cl)cc1
InChIKey: ZRKPOOPDGHADLG-YADHBBJMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.97, ALogP 4.86, HBA 5, HBD 0, PSA 65.07, QED 0.54
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1
InChIKey: UGAJHTSPHACTLO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 438.53, ALogP 4.19, HBA 5, HBD 0, PSA 58.56, QED 0.47
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: KMAXRXQNMWZLJI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 317.69, ALogP 3.61, HBA 2, HBD 0, PSA 36.17, QED 0.64
Compound (SMILES): O=C(NC1CCOCC1)c1csc([C@H]2C[C@@H]2NCC2CC2)c1
InChIKey: QZNGFWQWWSECMG-GJZGRUSLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibitory Activity Assay: The MAO-A inhibitory activity evaluation described below followed the protocol of MAO-Glo (registered trademark) Assay of Promega KK.A test compound dissolved in DMSO was added to a reaction solution (100 mM HEPES (pH 7.5), 5% glycerol) containing MAO-A enzyme (Sigma-Aldrich Co. LLC.), and the mixture was reacted at room temperature for 15 min. MAO substrate (Promega KK) was added to start the reaction. After reaction at room temperature for 60 min, Luciferine detection reagent (Promega KK) was added to terminate the reaction. After reaction at room temperature for 20 min with stirring, the luminescence was measured by Envision (PerkinElmer). The MAO-A inhibitory rate (%) of the test compound was calculated by the following formula.inhibitory rate (%)=(1-(test compound count-blank)/(control-blank))x100The count of the MAO-A enzyme reaction mixture under compound non-addition conditions is indicated as control, and the count under compound non-addition and MAO-A enzyme non-addition conditions is indicated as blank. A concentration necessary for achieving 50% inhibitory rate was taken as IC50 value.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.46, ALogP 2.51, HBA 4, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): [O-][n+]1cccc(CCCc2ccc(Cl)cc2)c1
InChIKey: GAZGWEAGDVZAOP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 247.72, ALogP 3.15, HBA 1, HBD 0, PSA 26.94, QED 0.6
Compound (SMILES): Fc1cc(-c2nnc(C(F)F)o2)cc(F)c1Cn1nnc(-c2ccccn2)n1
InChIKey: GBULMIIXUVLONS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated alpha-tubulin level incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 391.29, ALogP 3.05, HBA 8, HBD 0, PSA 95.41, QED 0.48
Compound (SMILES): Cc1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: JDKJMWFYBKZWNK-QFIPXVFZSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substrate by LC-MS analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 541.45, ALogP 4.34, HBA 6, HBD 2, PSA 101.9, QED 0.34
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: OSGOJLTZPOYRFX-DEOSSOPVSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 543.51, ALogP 4.56, HBA 8, HBD 3, PSA 154.61, QED 0.14
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CN3C(=O)CC[C@H]3CC(=O)NCc3ccccc3)cc2)cc1
InChIKey: FIZZRHWTXQEMKY-NDEPHWFRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 562.67, ALogP 5.3, HBA 5, HBD 3, PSA 113.76, QED 0.21
Compound (SMILES): CN(CC1CCCCO1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: OTMRGUQKRVPHHX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1-induced CSF1R signalling in mouse BMDM cells assessed as reduction in ERK1/2 phosphorylation preincubated for 30 mins followed by CSF1 addition and measured after 10 mins
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 353.43, ALogP 2.52, HBA 6, HBD 2, PSA 87.16, QED 0.73
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(C(=O)NC4CCC(C(N)=O)CC4)cc1F)(C3)C2
InChIKey: MJICWUYAFGZHTR-SPDOZCBDSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 484.62, ALogP 4.47, HBA 3, HBD 4, PSA 113.32, QED 0.49
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(CC#N)C3)n2)sn1
InChIKey: ZGBAGWYVESAQAG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 phosphorylation in HEK-Blue IL-6 cells incubated for 20 to 24 hrs by QUANTI-Blue assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 300.39, ALogP 2.64, HBA 7, HBD 1, PSA 77.73, QED 0.93
Compound (SMILES): Cl.Cn1cc(-c2cc(F)c(C(=O)N[C@@H]3CNCC[C@H]3c3ccc(F)c(F)c3)c(F)c2)cn1
InChIKey: CFFMHULEYMNJKI-ICCPGPOKSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.42, ALogP 3.52, HBA 4, HBD 2, PSA 58.95, QED 0.62
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCN(CCO)CC3)nc2N1C1CCCC1
InChIKey: DFHYGDMTHXOWJZ-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 818.3 nM (pChEMBL 6.090000152587891)
Descriptors: MW 592.75, ALogP 2.23, HBA 10, HBD 2, PSA 117.61, QED 0.45
Compound (SMILES): COc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: PFTXFNSHFZLJNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 453.45, ALogP 3.93, HBA 7, HBD 1, PSA 83.2, QED 0.46
Compound (SMILES): CN(C)CCc1ccc2nc3n(c(=O)c2c1)C1C=CC(F)=CC1C3=O
InChIKey: JDWATHCGIUHRHB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.37, ALogP 2.28, HBA 5, HBD 0, PSA 55.2, QED 0.86
Compound (SMILES): COc1cccc(CC(=O)N(C)[C@@H]2CCCc3ccc(NS(=O)(=O)c4cc(/C=C/C(=O)Nc5ccncc5)ccc4OC)cc32)c1
InChIKey: CUXJBONFEXBSTQ-YTUVCLRASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 640.76, ALogP 5.63, HBA 7, HBD 2, PSA 126.93, QED 0.2
Compound (SMILES): Cc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(-n4ccnc4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: LDDOCRZJEVSRPZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki > 78000 nM (pChEMBL 4.107999801635742)
Descriptors: MW 500.58, ALogP 4.75, HBA 7, HBD 1, PSA 90.65, QED 0.38
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCN(S(C)(=O)=O)CC3)nc2N1C1CCCC1
InChIKey: QDYSUCFDCGSSEQ-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1684.3 nM (pChEMBL 5.769999980926514)
Descriptors: MW 626.78, ALogP 2.2, HBA 10, HBD 1, PSA 131.52, QED 0.47
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc(F)cn4)CC3)cc2[nH]c1=O
InChIKey: YWCVJSCOXXQZPF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) preincubated with compound for 10 mins followed by DNA and NAD+ addition and measured after 60 mins by chemiluminescence based envision reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 367.43, ALogP 2.34, HBA 5, HBD 1, PSA 65.12, QED 0.77
Compound (SMILES): COc1ccccc1SC1=CC(=O)c2cccc(O)c2C1=O
InChIKey: LDBHBALMGOGJFT-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of human recombinant PDI assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 312.35, ALogP 3.46, HBA 5, HBD 1, PSA 63.6, QED 0.94
Compound (SMILES): Cc1cc([C@H]2CN(c3cc(F)c4c(N)nncc4c3)CCN2c2cccc(F)c2)no1
InChIKey: HXAFDSAENALNGM-HXUWFJFHSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of human recombinant N-terminal IgG tagged and C-terminal His tagged C1R (375 to 705 aa residues) expressed in HEK293 cells using Z-Gly-Arg-SBzl peptide as substrate pretreated with compound followed by substrate addition incubated for 60 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.44, ALogP 3.85, HBA 7, HBD 1, PSA 84.31, QED 0.54
Compound (SMILES): COc1ccc2[nH]ncc2c1-c1cn(Cc2cn3cc(CNCC4CCC4)ccc3n2)nn1
InChIKey: NATVMVSYHPOIJI-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 442.53, ALogP 3.42, HBA 8, HBD 2, PSA 97.95, QED 0.38
Compound (SMILES): CCOC(=O)CCc1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
InChIKey: ALHCHCZKMLGTHT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-fused JAK2 (808 to 1132 residues)(unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 439.9, ALogP 4.21, HBA 7, HBD 3, PSA 119.23, QED 0.43
Compound (SMILES): CN(C)CCNc1cnc(C(=O)Nc2cc(F)cc3cccnc23)cn1
InChIKey: ILHZLCXXMQAHGH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 354.39, ALogP 2.39, HBA 6, HBD 2, PSA 83.04, QED 0.71
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(Cl)c1
InChIKey: INGVXECWLQCACZ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 411.87, ALogP 4.26, HBA 4, HBD 2, PSA 99.06, QED 0.65
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3cccc(F)c3)c2)cc1
InChIKey: YAQAZXSNYGXKOJ-MDZDMXLPSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.43, ALogP 4.83, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): COc1cc(-n2cnc3cc(Br)ccc32)ccc1C(N)=O
InChIKey: CJGYTKZVACPSNS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 346.18, ALogP 2.9, HBA 4, HBD 1, PSA 70.14, QED 0.79
Compound (SMILES): CC(C)(C)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: YLTIODMCXGVFAQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 571.53, ALogP 5.24, HBA 3, HBD 2, PSA 112.51, QED 0.33
Compound (SMILES): Cc1ccccc1CN(C)c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12
InChIKey: YKNNKGNQGPFRTQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 358.45, ALogP 4.06, HBA 4, HBD 2, PSA 65.04, QED 0.56
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCOCC3)CC4)nc2N1C1CCCCC1
InChIKey: JSZIMXVEMYQOJI-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 164.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 563.7, ALogP 3.34, HBA 9, HBD 1, PSA 103.37, QED 0.54
Compound (SMILES): Cc1cccc(Nc2nc(NCCCNC(=S)NCCC(=O)O)nc(Nc3ccccc3Cl)n2)c1Br
InChIKey: XCKIEKKOKPJWKO-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 6151.77 nM (pChEMBL 5.210000038146973)
Descriptors: MW 593.94, ALogP 4.82, HBA 8, HBD 6, PSA 136.12, QED 0.13
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2cnn(Cc3ccccc3)c2Cl)CC1
InChIKey: HOWRBFNZCAZGMX-MJGOQNOKSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 467.96, ALogP 1.6, HBA 5, HBD 2, PSA 110.32, QED 0.57
Compound (SMILES): COc1ccc2nccc(OC[C@@H]3CC[C@@H](NCc4cc(F)c(Br)c(F)c4)CO3)c2n1
InChIKey: MCUJWFPIOPLDLN-CABCVRRESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling incubated for 30 mins in presence of ATP
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 494.34, ALogP 4.4, HBA 6, HBD 1, PSA 65.5, QED 0.49
Compound (SMILES): COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCOCC2)cc1
InChIKey: ZDMYCCVVLNPSHC-OXQOHEQNSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular H3K27 acetylation incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 467.5, ALogP 2.59, HBA 6, HBD 2, PSA 109.44, QED 0.6
Compound (SMILES): O=S(=O)(CCc1ccc[n+]([O-])c1)c1ccc(Cl)cc1
InChIKey: JQQGKWNFCCBMNI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as beta-arrestin recruitment treated for 90 mins by luminescence based microplate reader analysis
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 297.76, ALogP 1.99, HBA 3, HBD 0, PSA 61.08, QED 0.64
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)N3CCN(CCCc4ccccc4)CC3)c2)c1
InChIKey: WOIODDPGMPPVSP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-hydroxycoumarinyl arachidonate as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.52, ALogP 3.33, HBA 5, HBD 1, PSA 80.8, QED 0.62
Compound (SMILES): O=C1NC(Nc2ccccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RYWACTNAXCMTTN-GHXNOFRVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.37, ALogP 2.63, HBA 6, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N4CCc5[nH]cnc5C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: WMKMNMBGLYSSCF-GRXQJBFDSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 465.47, ALogP -0.66, HBA 11, HBD 4, PSA 173.23, QED 0.31
Compound (SMILES): O=C(O)c1ccc(COc2cccc3c2CCC3)cc1F
InChIKey: ZRJAMDGBKIOVBS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human GAL4-fused RXRbeta LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 286.3, ALogP 3.59, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): Cn1ncc2c(NC3CC(Cl)(Cl)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: SJIHNKXCKMLLOR-AWEZNQCLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 406.32, ALogP 3.22, HBA 7, HBD 3, PSA 93.68, QED 0.54
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1cccc(C(F)(F)F)c1
InChIKey: QPQCSMOYZYMLEP-QZIGDIDDSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 17693 nM (pChEMBL 4.75)
Descriptors: MW 636.09, ALogP 6.6, HBA 5, HBD 4, PSA 113.68, QED 0.21
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nnc3sccc3c2=O)cc1
InChIKey: FJDUXHSNWVHSQF-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 328.4, ALogP 2.04, HBA 6, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): COc1cccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1Cc1ccccc1
InChIKey: TXTAIQUQZZKTCQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH using AMC-AA as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by fluorometric assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 375.51, ALogP 4.98, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): Cc1ccccc1[C@H]1Nc2[nH]nc(C)c2[C@@H](O)[C@@H]1n1nnc2ccccc21
InChIKey: CEPIINMRMLYIJO-GUDVDZBRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 360.42, ALogP 3.21, HBA 6, HBD 3, PSA 91.65, QED 0.51
Compound (SMILES): O=C(c1cc2ccccc2s1)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: ABSPRBVTBQXVOG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [H3]DTG from rat liver homogenates sigma 2 receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 4, HBA 3, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N1CCOCC1
InChIKey: GCSXGOBBXZOGNV-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 8590.14 nM (pChEMBL 5.070000171661377)
Descriptors: MW 522.03, ALogP 2.09, HBA 8, HBD 5, PSA 140.74, QED 0.22
Compound (SMILES): O=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)N(CCc2ccccc2)Cc2ccc(F)cc2)N1
InChIKey: NGCNTSFHNCDCDJ-FIXSFTCYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 217.6 nM (pChEMBL 6.659999847412109)
Descriptors: MW 455.6, ALogP 4.12, HBA 3, HBD 2, PSA 61.44, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3ccc(N4CCOCC4)c(OCC)c3)c(C(N)=O)c3nccn23)ccc1Cl
InChIKey: QEUXKVWKZQUBQU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP-70 (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 591.07, ALogP 4.2, HBA 10, HBD 4, PSA 148.14, QED 0.19
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)c2cc(CC4CC4)ccc2n3CCF)cc1
InChIKey: UQNCCNBBSDCYHR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at Gal4-fused human RORgammat LBD expressed in HEK293T cells assessed as luciferase activity incubated for 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 492.62, ALogP 5.44, HBA 4, HBD 1, PSA 68.17, QED 0.34
Compound (SMILES): CN(C)CCNCc1ccc(-c2cc3c(N(C)Cc4ccccc4)ncnc3[nH]2)cc1F
InChIKey: YMMVVFFRNSLEMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.55, ALogP 4.05, HBA 5, HBD 2, PSA 60.08, QED 0.39
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1cc(OC)c(OC)cc1OC
InChIKey: LMQGNHWQIXYVJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 488.5, ALogP 3.74, HBA 9, HBD 2, PSA 135.41, QED 0.43
Compound (SMILES): Cc1cc(C)cc(-c2ccc3c(C#N)c(O)c(C(=O)CCC(=O)O)nc3c2)c1
InChIKey: IKCOQNONDZLACS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human recombinant KDM4A assessed as decarboxylation of [1-14C] alphaKG at pH 7.4 using H3K9me3 as substrates incubated for 1 hr
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 374.4, ALogP 4.14, HBA 5, HBD 2, PSA 111.28, QED 0.65
Compound (SMILES): Cn1cc(CNC(=O)[C@@H]2Cc3cccc(c3)Oc3cccc(c3)C[C@H](N3CCCC3=O)C(=O)N[C@@H](CCN3CCCCC3)C(=O)N2)cn1
InChIKey: CTIMTWIPPQWTDF-CPCREDONSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 655.8, ALogP 2.46, HBA 8, HBD 3, PSA 137.9, QED 0.36
Compound (SMILES): COc1cncc(-c2c[nH]c3ncc(NC(=O)c4ccc(Cl)cc4OC)cc23)c1
InChIKey: FEVGWDHBNRPKDD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 408.85, ALogP 4.55, HBA 5, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCCC(C(=O)NCc5ccc(Br)cc5)C4)ncnc3n2)cc1F
InChIKey: IZUVOQRKOHMQEY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 523.41, ALogP 4.56, HBA 6, HBD 1, PSA 75.94, QED 0.42
Compound (SMILES): C[C@@H](NCC1CN(C(=O)c2ccccc2)c2ccccc2O1)c1cccc2ccccc12
InChIKey: ITAIBTXZRIKAES-PPUHSXQSSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 422.53, ALogP 5.6, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc(Br)[nH]c12
InChIKey: FNXKUVSFZIJUJO-SFSJZPCWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 564.48, ALogP 4, HBA 5, HBD 4, PSA 97.82, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NC4CCCCC4)c23)c1
InChIKey: XUIURFLOJOHYAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 438.53, ALogP 6.43, HBA 5, HBD 2, PSA 80.05, QED 0.34
Compound (SMILES): COc1ccc([C@@H]2C[C@H]2NCCC(C(=O)N(C)C)(c2ccccc2)c2ccccc2)cc1
InChIKey: WOVYFSFWXVSASO-IZZNHLLZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 428.58, ALogP 4.61, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): Nc1nc2ccn(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: UBTALGWXQPDADO-INIZCTEOSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Binding affinity to N-terminal 6His-tagged full length human ATIC expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 455.47, ALogP 1.38, HBA 7, HBD 5, PSA 180.4, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc(S(N)(=O)=O)cc2)cnc1-c1ccnc2ccccc12
InChIKey: FGOXCLFZEUIMFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 375.45, ALogP 3.92, HBA 4, HBD 1, PSA 85.94, QED 0.59
Compound (SMILES): Cn1nccc1CNc1nc(N)nc2nc(-c3cc[nH]n3)ccc12
InChIKey: MRKUOIJUAJQGNJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-1beta release incubated for 24 hrs
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 321.35, ALogP 1.34, HBA 8, HBD 3, PSA 123.22, QED 0.52
Compound (SMILES): O=C(O)/C=C/c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: UJHITBMWYDKLJI-VAWYXSNFSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at full length human RXR beta expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
Measurement: EC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 291.31, ALogP 4.11, HBA 3, HBD 1, PSA 63.33, QED 0.73
Compound (SMILES): COc1ccc(/C=C/C2=NN(CCCCN)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3cc(C(=O)NCCOc4ccccc4)ccc32)cc1.Cl
InChIKey: LYSHBAOMKZNXAL-LHSXHHQOSA-N
Target: Guanine nucleotide-binding protein G(q) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P50148
Assay: Agonist activity at RLucII-tagged Galpha-q (unknown origin) expressed in HEK293 cells co-expressing human UT/GFP10-tagged G-gamma assessed as activation of Galpha-q by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 693.85, ALogP 7.77, HBA 6, HBD 2, PSA 109.49, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCC(=O)CSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KKOGSYFOUSOHKE-XDODRLFFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Modulation of mouse KOR expressed in HEK293 cells assessed as inhibition of forskolin-induced adenylyl cyclase-dependent cAMP formation incubated for 30 mins by HTRF analysis
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1735.17
Compound (SMILES): CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: UEKFIMXUGFGUOD-LXJHIKCTSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human SUP-T1 cells assessed as inhibition of CXCL12-induced ERK phosphorylation preincubated with 15 mins followed by CXCL12 stimulation and measured after 12 mins by flow cytometry analysis
Measurement: IC50 = 4544 nM (pChEMBL 5.340000152587891)
Descriptors: MW 1167.47
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3ccc(C#N)cc3[nH]2)n1)S(C)(=O)=O
InChIKey: NLVVTXFNPRNRRC-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Inhibition of human SRPK2 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 434.49, ALogP 2.29, HBA 8, HBD 2, PSA 140.55, QED 0.47
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(N)c3ccc(C4CC4)cc3)nc21
InChIKey: HZPBQGUZXKLOER-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.51, ALogP 3.56, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): N#Cc1ccc(-c2cncc(C(=O)NCc3ccc(C(=O)NO)cc3)c2)cc1
InChIKey: WWWXAUVVTLETIP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 10.03 nM (pChEMBL 8)
Descriptors: MW 372.38, ALogP 2.67, HBA 5, HBD 3, PSA 115.11, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: XCCCZACEYZSLFG-IKPMSBAQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human SUP-T1 cells assessed as inhibition of CXCL12-induced ERK phosphorylation preincubated with 15 mins followed by CXCL12 stimulation and measured after 12 mins by flow cytometry analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1509.85
Compound (SMILES): CCOc1cc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN[C@@](CO)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)ccc1OC
InChIKey: UXEIWFVTAFVRHB-QVRIRJLUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 expressed in baculovirus expression system using cAMP as substrate incubated for 2 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 770.73, ALogP 5.85, HBA 11, HBD 2, PSA 133.5, QED 0.09
Compound (SMILES): CC(=O)Nc1ccc2nc(NCc3ccc(O)c(Cl)c3)sc2c1
InChIKey: APSFMVOIAHXSAA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of 17beta-HSD10 (unknown origin) expressed in HEK293 cells using (-)-CHANA probe as substrate assessed as decrease in fluorescence intensity of CHANK production preincubated for 20 hrs followed by probe addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 347.83, ALogP 4.23, HBA 5, HBD 3, PSA 74.25, QED 0.66
Compound (SMILES): O=C1NC(N[C@@H]2CCCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RUQXGVGYNKIGJD-VMNIFKSYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): COC1CC=C(c2cc(C(N)=O)nc3cc(CN4C(=O)CCC4=O)ccc23)CC1
InChIKey: UXKPRFNNYIOFOR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK-499 from hERG expressed in HEK293 cells by automated patch-clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 393.44, ALogP 2.57, HBA 5, HBD 1, PSA 102.59, QED 0.79
Compound (SMILES): N#Cc1ccn(-c2cccc(CN[C@H]3CCC[C@H](Nc4ccc5[nH]ncc5c4)C3)c2)c(=O)c1
InChIKey: KTITUXPZGXKXGO-VXKWHMMOSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by HTRF assay
Measurement: IC50 = 285.2 nM (pChEMBL 6.539999961853027)
Descriptors: MW 438.54, ALogP 4.1, HBA 6, HBD 3, PSA 98.53, QED 0.42
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3[nH]cnc3c2)C(=O)N1
InChIKey: QWHFOOHDGGEJAI-KHAFMBKQSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 341.42, ALogP 2.04, HBA 5, HBD 3, PSA 91.4, QED 0.7
Compound (SMILES): O=C(NC1CCCC1)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCN2CCCCC2)C(=O)N1
InChIKey: XMUPLPZZCOOBAH-CPCREDONSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 629.8, ALogP 3.47, HBA 6, HBD 3, PSA 120.08, QED 0.45
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3c2c(C)cn3CC2CCCCC2)c(=O)[nH]1
InChIKey: JCOIYLXOLPKSHR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by HTRF analysis
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 551.69, ALogP 5.61, HBA 5, HBD 3, PSA 104.68, QED 0.26
Compound (SMILES): COc1cncc(-c2ccc(C#N)c(F)c2)c1
InChIKey: FVBMFJXHKCDQKV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 228.23, ALogP 2.77, HBA 3, HBD 0, PSA 45.91, QED 0.79
Compound (SMILES): O=C(CCC(=O)N(c1ccc(Cl)cc1)C(C(=O)c1ccc(Cl)cc1)c1ccc(F)cc1Cl)NCCN1CCOCC1
InChIKey: MJTVUWRKXUZRDZ-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 13040 nM (pChEMBL 4.880000114440918)
Descriptors: MW 620.94, ALogP 5.97, HBA 5, HBD 1, PSA 78.95, QED 0.27
Compound (SMILES): C[C@](O)(Cn1nnc2ccc(F)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: UHWWFQWFXIZFSU-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki = 1476 nM (pChEMBL 5.829999923706055)
Descriptors: MW 407.33, ALogP 2.85, HBA 6, HBD 2, PSA 103.83, QED 0.65
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(C(F)(F)F)cc4)cc23)c1
InChIKey: QTAKSHGRTOYJCG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra TR-FRET assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 396.42, ALogP 5.59, HBA 3, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): O=C(CCCc1ccc(I)s1)NCCc1ccc(O)c(O)c1
InChIKey: AATUPGFNMYZLBO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin stimulation by Fluo4-AM based assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 431.3, ALogP 3.45, HBA 4, HBD 3, PSA 69.56, QED 0.46
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3cc(Br)ccc23)=C1c1ccccc1F
InChIKey: NFJMSWKTWAEGHF-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 493.34, ALogP 4.4, HBA 5, HBD 1, PSA 68.92, QED 0.41
Compound (SMILES): CNc1nc2ccc(NC(=O)[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2[nH]1
InChIKey: IZRMWXNYPAVRSI-RQXXJAGISA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 504.51, ALogP 0.59, HBA 12, HBD 6, PSA 194.05, QED 0.2
Compound (SMILES): COc1ccc(-n2nc(NC(=O)Nc3ccc(C)c(S(N)(=O)=O)c3)nc2-c2ccccc2)cc1OC
InChIKey: UPDJXCSVBXSCHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 547.2 nM (pChEMBL 6.260000228881836)
Descriptors: MW 508.56, ALogP 3.55, HBA 8, HBD 3, PSA 150.46, QED 0.35
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: REYRPIHZPCZPFR-VYRBHSGPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.32, ALogP 2.07, HBA 5, HBD 2, PSA 90.65, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2coc3ccc(O)cc23)cc1
InChIKey: IONDRMOVYBKPCI-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 NL4-3 reverse transcriptase by RT-PCR analysis
Measurement: IC50 = 82700 nM (pChEMBL 4.079999923706055)
Descriptors: MW 566.68, ALogP 4.2, HBA 7, HBD 3, PSA 129.31, QED 0.23
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(N5CCOC5=O)cc4)nc3c2)cnc2c1NCCO2
InChIKey: GWZNVQJSYGNEJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 454.49, ALogP 4.5, HBA 8, HBD 2, PSA 101.5, QED 0.46
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(-c2ccc3[nH]ccc3c2)cc1.[I-]
InChIKey: RFRUVFHOSKWMLH-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membrane assessed as inhibition constant by direct gamma counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 337.49, ALogP 5.09, HBA 1, HBD 1, PSA 25.02, QED 0.57
Compound (SMILES): O=c1[nH]c(=O)n(C2CC2)c2nc(Cc3cn4ccccc4n3)n(Cc3ccccc3)c12
InChIKey: NFUIGWIHITWNAY-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 412.45, ALogP 2.51, HBA 7, HBD 1, PSA 89.98, QED 0.48