lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@H](O)c4ccsc4)[C@@]2(C)C3)cc1
InChIKey: LPRCIKPOORTUQC-NHTMILBNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.55, ALogP 5.42, HBA 5, HBD 1, PSA 47.28, QED 0.63
Compound (SMILES): COc1ccccc1C1CC1CNCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)CC1
InChIKey: RBTSCAZNUBZVQW-YURCPOFCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 442.63, ALogP 4.32, HBA 4, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccncc2)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc2ccccc2)CCc2ccccc2)c1
InChIKey: YFTWZIICBFJKLY-XGNJWNESSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured using Dixon equation by fluorometric enzyme assays
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 601.7, ALogP 5.07, HBA 6, HBD 2, PSA 114.46, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccccc3)cc2-c2cccs2)cc1
InChIKey: ZMWUQEOXBCPBMT-UCQKPKSFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 451.53, ALogP 3.01, HBA 7, HBD 2, PSA 119.44, QED 0.35
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4ccccc4O)c4c(N)ncnc43)C2)CC1
InChIKey: ISERFAGOSHEUAE-IYBDPMFKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel fused KDR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 2.25, HBA 7, HBD 2, PSA 100.51, QED 0.69
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(ccn4S(=O)(=O)C(F)(F)F)c3)ncc2F)cn1
InChIKey: CGDRNYQWTORWBT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 479.42, ALogP 3.79, HBA 9, HBD 1, PSA 118.49, QED 0.42
Compound (SMILES): CN1CCC(CC(=O)Nc2cc(Oc3cc(F)c(NC(=O)c4cc5c(n(-c6ccccc6)c4=O)CCCC5=O)cc3F)ccn2)CC1
InChIKey: WPSAGYVBZPKGAO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human GST-tagged Mer using biotinylated peptide as substrate incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 641.68, ALogP 5.74, HBA 8, HBD 2, PSA 122.63, QED 0.25
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1cnc3ccc-2cn13
InChIKey: IKUIGBXUTOOMRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured by LanthaScreen assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 512.55, ALogP 3.51, HBA 8, HBD 2, PSA 127.58, QED 0.35
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3cc(CO)on3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: DGWKKXZJRYOKLQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Inhibition of fluorescent antagonist binding to mouse P2Y14 receptor expressed in HEK293 cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 489.45, ALogP 7.04, HBA 4, HBD 2, PSA 83.56, QED 0.28
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(-c4ccncc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: QBNCLHVZCGFCOS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 473.95, ALogP 5.21, HBA 6, HBD 1, PSA 97.73, QED 0.35
Compound (SMILES): C[C@]12CC[C@H]3[C@@H]([C@H](/C=C/C=C/C=C/[C@@H]4CC5=CC(=O)CC[C@]5(C)[C@H]5CC[C@]6(C)[C@H](O)CC[C@H]6[C@H]45)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O
InChIKey: SVEQGDNDPJGVIX-QSCRMDBISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using BFC as substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 652.96, ALogP 8.89, HBA 4, HBD 2, PSA 74.6, QED 0.3
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: WQEQCBRZPJAUNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 398.48, ALogP 3.88, HBA 4, HBD 2, PSA 59.59, QED 0.63
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2[C@H](C)C(F)F)n1
InChIKey: XYRFOZBZJLXWIH-SECBINFHSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human ASK1 expressed in HEK293T cells assessed as reduction in autophosphorylation of ASK1 at T383 residue incubated for 1 hr
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 377.36, ALogP 2.16, HBA 8, HBD 1, PSA 99.75, QED 0.71
Compound (SMILES): O=C(O)c1cccc(COc2cccc3c2CCC3)c1
InChIKey: FQVZNVCVTFLCTE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human GAL4-fused RXRalpha 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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 268.31, ALogP 3.45, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CCCC(Oc1cc(Cl)cc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: VGBOXKMRZYMULK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 411.34, ALogP 3.43, HBA 7, HBD 1, PSA 80.4, QED 0.78
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)cc2)CC1
InChIKey: WYGCUPDNENIRQH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 413.49, ALogP 3.43, HBA 6, HBD 2, PSA 90.04, QED 0.53
Compound (SMILES): CO[C@H]1CC[C@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC1
InChIKey: KLBAFFQVHQFLEL-WKILWMFISA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.42, ALogP 4.35, HBA 6, HBD 2, PSA 82.86, QED 0.74
Compound (SMILES): CC(=O)N[C@H]1CCCCNC(=O)CCCCCCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LCNZHQAOMKLKPC-QVYXCMIBSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of GST-tagged SIRT5 (unknown origin) incubated for 5 mins by HPLC based analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 970.21, ALogP -2.4, HBA 12, HBD 15, PSA 390.28, QED 0.03
Compound (SMILES): Cl.O=C(N[C@@H]1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1c[nH]c2ccncc12
InChIKey: PDOLDQQBLOPZLF-OTYZVKEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at mu opioid receptor (unknown origin) expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 484.56, ALogP 2.41, HBA 6, HBD 4, PSA 110.71, QED 0.42
Compound (SMILES): CCNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: XVZYEFVKTLWOOP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide substrate incubated for 90 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.39, ALogP 5.36, HBA 5, HBD 3, PSA 88.17, QED 0.5
Compound (SMILES): Cl.Cn1cc(-c2ccc(CN(C(=O)[C@@H]3CCCN(c4cccc(OC(C)(C)C(=O)N5CCNCC5)c4)C3)C3CC3)cc2)cn1
InChIKey: PZQFZPICVVMZJX-HZPIKELBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 584.77, ALogP 4.08, HBA 7, HBD 1, PSA 82.94, QED 0.41
Compound (SMILES): O=C(Oc1ccc(OCc2ccccc2)cc1)N(Nc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: JTRIZQWMYZHDES-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 activity in IL-1beta stimulated human A549 cells microsomes assessed as reduction in PGE2 production preincubated for 15 mins followed by PGH2 addition and measured after 1 mins by EIA
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 508.98, ALogP 6.14, HBA 6, HBD 1, PSA 84.94, QED 0.29
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: RXWIVBLHVJRQTG-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of SF-tagged DPP4 (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 555.54, ALogP -0.84, HBA 9, HBD 4, PSA 201.17, QED 0.19
Compound (SMILES): CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)c(OC)c1C
InChIKey: YDLNHZCBARMOQT-QWAKEFERSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFN-gamma-induced STAT1 transcriptional activity in human HepG2 cells by luciferase reporter gene assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 577.77, ALogP 7.4, HBA 7, HBD 2, PSA 89.55, QED 0.17
Compound (SMILES): O=C(NC1(C(=O)O)CCCCC1)c1cccc2cc(-c3ccc(Cl)cc3)oc12
InChIKey: CAZIGEHCBGMUHD-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) using Arg-AMC as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.86, ALogP 5.27, HBA 3, HBD 2, PSA 79.54, QED 0.63
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3cccnc3cc2OC)[nH]1
InChIKey: QKTFKZLLNYCXES-FTJBHMTQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant FLAG-tagged HDAC2 expressed in Sf9 cells incubated for 30 mins by Fluor De Lys assay
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 545.73, ALogP 5.84, HBA 6, HBD 2, PSA 100.21, QED 0.26
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Oc4ccccc4Cl)ccc32)cs1
InChIKey: JAPSMYSZFOTZPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 383.86, ALogP 4.89, HBA 5, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(Sc4[nH]nnc4C(=O)O)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: HESBKZYQLSNUJF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA expressed in BL21 gold (DE3) using sodium pyruvate as substrate preincubated for 10 mins followed by sodium pyruvate and NADPH addition
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 655.72, ALogP 3.99, HBA 11, HBD 4, PSA 207.04, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2nc3ccccc3s2)cc1
InChIKey: FGANEQSGFOENPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 376.46, ALogP 1.67, HBA 6, HBD 3, PSA 114.18, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)[C@H]1CC[C@H](N)CC1)OCCCCCCCCCCCCCC.Cl
InChIKey: VZJZCISEILCZGO-MMCIQVQESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha (unknown origin) in HEK-Blue-hTLR2 cells assessed as inhibition of TNFalpha-induced NFkappaB activation pretreated for 2 hrs followed by incubation with TNFalpha for 18 hrs by SEAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 609.04, ALogP 10.42, HBA 4, HBD 2, PSA 73.58, QED 0.07
Compound (SMILES): NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LMGBTFIGXPHPND-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 504.68, ALogP 2.99, HBA 6, HBD 2, PSA 85.15, QED 0.58
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VQCZOBZKBAZEJU-OUOHYALTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 931.16, ALogP -0.49, HBA 13, HBD 10, PSA 292.55, QED 0.04
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(c3ccccc3)CC4=O)cc2)c1
InChIKey: XHBPKYNEBVKBBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 87200 nM (pChEMBL 4.059999942779541)
Descriptors: MW 473.55, ALogP 4.59, HBA 6, HBD 1, PSA 90.29, QED 0.44
Compound (SMILES): CCOC(=O)NNC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21
InChIKey: GPEPITOWXAKOSB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) by fluorometric assay
Measurement: IC50 = 11.21 nM (pChEMBL 7.949999809265137)
Descriptors: MW 380.4, ALogP 1.76, HBA 6, HBD 2, PSA 102.32, QED 0.66
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCCCc4cn(CCOCCO)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: MDDTXWKBXKJAGB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 606.3 nM (pChEMBL 6.21999979019165)
Descriptors: MW 613.67, ALogP 4.83, HBA 11, HBD 1, PSA 135.14, QED 0.12
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)c(F)c4)CC3)c2n1
InChIKey: SWRWDZXTXMXZOR-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using supercoiled pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 428.94, ALogP 4.23, HBA 5, HBD 1, PSA 50.28, QED 0.61
Compound (SMILES): CC(C)c1ccc(CN2CCS(=O)(=O)N(c3ccc(S(N)(=O)=O)cc3)C2)cc1
InChIKey: NYKXCRLJKONENG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 257.6 nM (pChEMBL 6.590000152587891)
Descriptors: MW 423.56, ALogP 2.07, HBA 5, HBD 1, PSA 100.78, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GZJIPUXBBMCZCH-UNHORJANSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from human neuropeptide Y Y1 receptor in human SK-N-MC cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1111.32
Compound (SMILES): CC(C)(C)Nc1c(-c2cccc(-c3nc4cc(-c5noc(C(F)(F)F)n5)ccc4[nH]3)c2)nc2ccccn12
InChIKey: JAJHZQMZEXOYNC-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged human recombinant full length HDAC3 (1 to 428 residues)/N-terminal GST-tagged human recombinant NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in 7-amino-4-methylcoumarin release using fluorogenic HDAC substrate 3 measured every 5 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.52, ALogP 6.82, HBA 7, HBD 2, PSA 96.93, QED 0.27
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)o1
InChIKey: MEXBWEBSXKCCSI-WDYNHAJCSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant FLAG-tagged HDAC3 expressed in HEK293F cells incubated for 30 mins by Fluor De Lys assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 586.78, ALogP 6.81, HBA 7, HBD 1, PSA 97.56, QED 0.21
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: QLEAZXNEYDHBJE-BAQBVXSRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 930.63, ALogP 3.65, HBA 6, HBD 6, PSA 185.51, QED 0.07
Compound (SMILES): CCC[C@@H]1CN([C@H](CC2CCCCC2)N2CCC[C@H]2CN2C(=N)NC[C@H]2C(C)C)C(=N)N1CC1CCC(C(C)(C)C)CC1
InChIKey: ZCARHYRCAXXMFO-BFZVMRKTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 597.98, ALogP 7.19, HBA 3, HBD 3, PSA 72.69, QED 0.24
Compound (SMILES): O=C(O)CCCCCSc1nnc(-c2ccncc2)n1-c1ccccc1
InChIKey: ANRGNNSUQLCKLH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full-length recombinant HDAC3 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 368.46, ALogP 4.07, HBA 6, HBD 1, PSA 80.9, QED 0.45
Compound (SMILES): O=C1c2ccc(Cl)cc2CC1CCCN1CCN(c2ccccn2)CC1
InChIKey: QIWDESFBOGLASL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 369.9, ALogP 3.69, HBA 4, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)(c2ccccn2)N1
InChIKey: PWTMEJOXAUSTDY-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: In Vitro Assay: ADAMTS-5:Protocol 1: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID No 2) by human ADAMTS-5.For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Hepes pH7.5, 100 mM NaCl, 5 mM CaCl2, 0.1% CHAPS, 5% glycerol) containing hADAMTS-5 (0.5 ng/L) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate TBIS-1 (10 μL, 4.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 60 min at Room Temperature (Excitation 485 nm, emission 530).
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 445.88, ALogP 2.04, HBA 5, HBD 2, PSA 94.64, QED 0.69
Compound (SMILES): CC(C)(C)CNC[C@@H](O)[C@H](Cc1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIKey: VYNVIHJDBGWNKO-WUFINQPMSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as reduction in [3H]GABA uptake incubated for 10 mins
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 430.64, ALogP 5.02, HBA 3, HBD 3, PSA 44.29, QED 0.4
Compound (SMILES): CNCc1ccc2c(c1)[C@@H](CCC(O)CO)[C@H](CNC(=N)N)[C@H]2NC(=O)C(=O)Nc1ccc(Cl)c(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: USDYYEAFZFCNDH-CIOOZTDDSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 191084 infected in dog Cf2Th-CD4/CCR5 cells assessed as inhibition of viral entry incubated for 30 mins prior to infection and and further incubated for 48 to 72 hrs in presence of firefly D-luciferin free acid and ATP by single-round infection luciferase assay
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 535.02, ALogP 1.32, HBA 6, HBD 8, PSA 172.59, QED 0.13
Compound (SMILES): CN1CCN(c2cccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)c2)CC1
InChIKey: IGIRIPQQEQZJIY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone 1 protein substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 385.48, ALogP 3.52, HBA 6, HBD 2, PSA 72.97, QED 0.56
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)CC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AZPZBPNFCIMCGA-SIDQARSZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 902.12, ALogP 0.17, HBA 12, HBD 9, PSA 280.52, QED 0.05
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: CPAHREFSCZMQCN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 (866 to end residues) using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 542.59, ALogP 5.74, HBA 7, HBD 1, PSA 93.01, QED 0.33
Compound (SMILES): NC(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: XYUKAKFBAWCQRY-MIYFUGHMSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 538.05, ALogP 2.24, HBA 10, HBD 4, PSA 170.52, QED 0.3
Compound (SMILES): NC(=O)C1CN(Cc2ccc3c(c2)OCO3)c2ccccc2O1
InChIKey: QUFGGKUZXSCLMV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 312.33, ALogP 1.67, HBA 5, HBD 1, PSA 74.02, QED 0.93
Compound (SMILES): COc1ccc2c(O)c(C(=O)Nc3ccc(CN)cc3)ccc2c1.Cl
InChIKey: FIHKGTSOGOIHCC-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) assessed as release of AMC fluorescent product using Boc-QAR-AMC as substrate incubated for 30 mins by microplate reader
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 322.36, ALogP 3.27, HBA 4, HBD 3, PSA 84.58, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)[C@H]1CCCN1)OCCCCCCCCCCCCCC.Cl
InChIKey: JAQIYHHIODKRPM-RKXZMHEPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha (unknown origin) in HEK-Blue-hTLR2 cells assessed as inhibition of TNFalpha-induced NFkappaB activation pretreated for 2 hrs followed by incubation with TNFalpha for 18 hrs by SEAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 580.98, ALogP 9.66, HBA 4, HBD 2, PSA 59.59, QED 0.08
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCOCCCCOc3cccc2c3)cc1OC
InChIKey: OMGPIDRAHNFBAN-FMXQOUBESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12 (unknown origin) expressed in Escherichia coli BL21 (DE2) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 773.96, ALogP 8.25, HBA 10, HBD 0, PSA 111.22, QED 0.21
Compound (SMILES): COc1ccc2nc(N3CCC(C(CC#N)n4cc(-c5ncnc6[nH]ccc56)cn4)CC3)sc2c1
InChIKey: PCOYIUXQMCLNDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 484.59, ALogP 4.81, HBA 9, HBD 1, PSA 108.54, QED 0.37
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(O[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: DMUSMYYDKCXFKR-GOCITDOZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin)
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 545.09, ALogP 6.14, HBA 6, HBD 3, PSA 95.17, QED 0.22
Compound (SMILES): Cl.Nc1c2c(nc3cccc(Cl)c13)CCCC2
InChIKey: YTBDDSDAOSLSRX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1a/GluN2A receptor expressed in HEK293 cells assessed as inhibition of glycine/glutamate-induced current measured at -60 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 19610 nM (pChEMBL 4.710000038146973)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): COc1ccccc1C1CC1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: YSJHXKOMHWRLNV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 394.52, ALogP 4.13, HBA 4, HBD 2, PSA 59.59, QED 0.6
Compound (SMILES): Cc1cc(Nc2nc(N3CCC4(CC3)OCCN([C@@H](C)c3ccc(-n5cc(F)cn5)nc3)C4=O)ncc2F)n[nH]1
InChIKey: QSVIWXYSERMEHD-KRWDZBQOSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET M918T mutant (unknown origin)
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 550.57, ALogP 3.07, HBA 10, HBD 2, PSA 129.98, QED 0.37
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(Cl)o3)n2)C[C@@H]1O
InChIKey: CEHPNXFEKRRQBD-HSMVNMDESA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 496.93, ALogP 0.97, HBA 11, HBD 3, PSA 175.46, QED 0.36
Compound (SMILES): COc1cc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)ccc1O
InChIKey: LKSGRYYSCWTBKQ-CFRMEGHHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1993.7 nM (pChEMBL 5.699999809265137)
Descriptors: MW 497.56, ALogP 2.73, HBA 9, HBD 3, PSA 148.9, QED 0.26
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccnc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: BVIDZAGIDOQWSF-IGKWTDBASA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 504.68, ALogP 5.23, HBA 7, HBD 2, PSA 96.17, QED 0.46
Compound (SMILES): NCc1ccc(-c2ncc(NCC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: INAQUPORVOZIIL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition West Nile virus NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 439.56, ALogP 4.94, HBA 6, HBD 3, PSA 89, QED 0.38
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2C[C@H]3CCN(C)[C@H]3C2)CN1)[C@H]1CCCc2cccnc21
InChIKey: CEHFZBBVTDMZDR-PWGHIRGTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.63, ALogP 3.25, HBA 5, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc(C(O)c2ccccc2)n1
InChIKey: OJSKWCXPUVTNCF-UKOIWPHMSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD2 BD1/BD2 Y386A mutant (1 to 473 residues) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.4, ALogP 1.66, HBA 4, HBD 3, PSA 91.32, QED 0.77
Compound (SMILES): COc1ccc(-n2nc(CCC(=O)O)cc2-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: GYESPZCLTZVXQF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXRgamma transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.25, ALogP 4.87, HBA 4, HBD 1, PSA 64.35, QED 0.65
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(s1)-c1ncnc3cc-2sc13
InChIKey: QETFAMKONUZFSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARKRRRHPSGPPTA as substrate measured after 1.5 hrs by ADP hunter plus assay
Measurement: IC50 = 12.87 nM (pChEMBL 7.889999866485596)
Descriptors: MW 535.63, ALogP 4.53, HBA 9, HBD 2, PSA 123.17, QED 0.32
Compound (SMILES): NC(=O)C1CN(Cc2ccccc2F)c2ccccc2O1
InChIKey: XPWOJZMBQCKZCU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 286.31, ALogP 2.08, HBA 3, HBD 1, PSA 55.56, QED 0.94
Compound (SMILES): CC(O)CSCC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: ZSZQWDGBZAXLBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 384.38
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC1(F)COC1
InChIKey: JJJTVYOYFYQVHM-XGCWNURASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 517.57, ALogP 4.8, HBA 4, HBD 1, PSA 40.73, QED 0.44
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: FFGFZIDXGSOSHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 4.22 nM (pChEMBL 8.380000114440918)
Descriptors: MW 412.51, ALogP 4.27, HBA 4, HBD 2, PSA 59.59, QED 0.57
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CC[C@H](O)CC2)nc1NC12CC(C1)C2
InChIKey: IRUBRQUHIORGIW-QQRXUOGYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 317.39, ALogP 1.26, HBA 6, HBD 4, PSA 113.16, QED 0.65
Compound (SMILES): c1ccc2c(-c3ccc4n[nH]nc4c3)c[nH]c2c1
InChIKey: UPJDIMIGNHUVQU-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): O=c1c2c(Cl)cccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CC2)n1-c1ccccc1
InChIKey: HXCBQRLIGJTEDT-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full length His-tagged p110gamma expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 443.9, ALogP 4.27, HBA 7, HBD 2, PSA 101.38, QED 0.42
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCN2C4CCC2c2c(cccc24)-c2cnc1[nH]2)CC3
InChIKey: XTDKCXUQMVXUHE-SFMHXDGCSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 557.78, ALogP 6.25, HBA 5, HBD 2, PSA 81.33, QED 0.39
Compound (SMILES): O=C(C1CC1)N1CCN(Cc2nc3ccccc3n2Cc2cccc(C(F)(F)F)c2)CC1
InChIKey: RGZUYPIISREBSF-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometry
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 442.49, ALogP 4.16, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): CN1C[C@@H]2CN(c3cccc4c3C[C@H](CN(C)[C@H]3CCCc5cccnc53)NC4)C[C@@H]2C1
InChIKey: KWCZFPWXLAWWED-VUMQFKOGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.63, ALogP 3.1, HBA 5, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): NC(=O)c1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1S2
InChIKey: QZBVZNKZPACUDP-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of C-terminal His-tagged human HDAC9 (604 to 1066 residues) expressed in baculovirus-infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 391.45, ALogP 3.71, HBA 5, HBD 3, PSA 95.66, QED 0.47
Compound (SMILES): CCN(c1ccc(O)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: ZETXGDWNBJQLMD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) expressed in human HEK293T cells assessed as transcriptional activities by measuring ERE driven reporter gene expression measured after 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1742 nM (pChEMBL 5.760000228881836)
Descriptors: MW 634.75, ALogP 5.77, HBA 7, HBD 4, PSA 153.47, QED 0.16
Compound (SMILES): CCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3)c(=O)oc2c1
InChIKey: ROTGAOVKUXSTCP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 364.49, ALogP 5.86, HBA 3, HBD 0, PSA 39.44, QED 0.49
Compound (SMILES): Cc1nn(C(C)C)c(C)c1-c1nc2c(-c3ccc4c(c3)CCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)ccnc2[nH]1
InChIKey: MMMKXAMKRPEXJE-HSZRJFAPSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 552.68, ALogP 6.17, HBA 8, HBD 2, PSA 127.41, QED 0.27
Compound (SMILES): Nc1nc2cc(-c3nn(CC4CCN(c5ncc(C(=O)NO)cn5)CC4)c4ncnc(N)c34)ccc2o1
InChIKey: VPTVCYOEECUFBP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 501.51, ALogP 1.62, HBA 13, HBD 4, PSA 200.02, QED 0.2
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccccc2)cc1
InChIKey: UWLKJWNMATVCTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 347.39, ALogP 2.28, HBA 5, HBD 1, PSA 89.54, QED 0.81
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3cccnc3cc2OC)o1
InChIKey: JQARXIBZEVLFMI-RPBOFIJWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 incubated for 30 mins by Fluor De Lys assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 532.69, ALogP 5.72, HBA 7, HBD 1, PSA 97.56, QED 0.3
Compound (SMILES): O=C(NC1(C(=O)O)CCCCC1)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12
InChIKey: QYWJJEUPNXQBKA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin) using Ala-AMC as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.85, ALogP 5.41, HBA 3, HBD 2, PSA 79.54, QED 0.6
Compound (SMILES): O=C(O)c1ccc(-c2ncnc3ccsc23)cc1C1CCCC1
InChIKey: OKIHVJIMTWMQNF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5S9
Assay: Inhibition of human CAMKK1 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 324.4, ALogP 4.71, HBA 4, HBD 1, PSA 63.08, QED 0.76
Compound (SMILES): O=C(NO)c1cc(F)c(Cn2nnnc2-c2cccs2)c(F)c1
InChIKey: RCMJXOWHNPWZBG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC2 (1 to 488 residues) expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase substrate by fluorescent microplate reader assay
Measurement: IC50 = 9232 nM (pChEMBL 5.039999961853027)
Descriptors: MW 337.31, ALogP 1.85, HBA 7, HBD 2, PSA 92.93, QED 0.56
Compound (SMILES): Cc1cnc(Nc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: MOOKYUJNQRPDEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 (866 to end residues) using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 534.54, ALogP 5.93, HBA 7, HBD 2, PSA 101.8, QED 0.29
Compound (SMILES): COc1cccc(-c2cn3c(nc4cc(F)c(F)cc43)c(N)n2)c1
InChIKey: IWEHFIDUVARCKN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cell membrane preincubated for 5 mins followed measured after 50 mins by radioligand competition binding assay
Measurement: IC50 = 460.3 nM (pChEMBL 6.340000152587891)
Descriptors: MW 326.31, ALogP 3.42, HBA 5, HBD 1, PSA 65.44, QED 0.61
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)c(=O)n3c2)c1
InChIKey: HRSOTZFHFDXFAE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human N-terminal GST fusion tagged FGFR3 cytoplasmic domain (436 to 806 end residues) expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 462.55, ALogP 3.25, HBA 9, HBD 1, PSA 85.92, QED 0.41
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3cccc(N4CCOCC4)c3)c2CN1Cc1cc(F)cc(F)c1
InChIKey: JLXDGCSIJRNQOU-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of N-terminal GST-tagged human TRKC (456 to 825 residues) expressed in Sf21 using TK as substrate in presence of ATP measured after 40 mins by HTRF assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 467.52, ALogP 4.03, HBA 5, HBD 2, PSA 73.49, QED 0.59
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(Cl)c(Cl)cc43)C[C@@H]21
InChIKey: MKAFISCAIDTHDT-MNIJKNIISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 462.81, ALogP 6.4, HBA 3, HBD 1, PSA 46.92, QED 0.48
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4c(Cl)cccc43)cs2)C[C@@H]1O
InChIKey: DQGFFQCTFTZJDD-YLFJVQAPSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 565.07, ALogP 2.86, HBA 10, HBD 3, PSA 153.73, QED 0.35
Compound (SMILES): CCOc1nc(C)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C#N
InChIKey: JJWHHSUFUDMJTP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs in absence of HSA by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.45, ALogP 3.5, HBA 8, HBD 2, PSA 130.64, QED 0.56
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: LTHGSGNCNMDKSD-MOVYNIQHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin)
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 602.54, ALogP 5.16, HBA 6, HBD 3, PSA 106.25, QED 0.24
Compound (SMILES): O=C(O)CCCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2ccccc2)n1
InChIKey: KAAUESYUFSCCBA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXRgamma transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.26, ALogP 5.25, HBA 3, HBD 1, PSA 55.12, QED 0.64