lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: PAQUFWFUOVDUIO-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Enzymatic Activity Assay for Rec Human PI3Kgamma: The activity of recombinant human PI3Kγ (aa144-1102)-6His was determined by measuring the ADP level after phosphorylation of DiC8-PIP2 using a commercially available ADP-Glo kit from Promega. The assay was carried out in white low volume 384 well plates in a final volume of 14 μl at rt. The assay conditions contained the following: 50 mM Tris buffer pH 7.4, 2.1 mM DTT, 3 mM MgCl2, 0.05% CHAPS, 20 μM ATP, 80 μM DiC8-PIP2 and 1.2 nM PI3Kγ. Potential inhibitors were made up in DMSO and then diluted in the assay to give a final concentration of not exceeding 1% (v/v) DMSO. A 10-point half-log dilution series of the inhibitors (highest concentration typically 0.1 μM) was tested and the pIC50 determined using a 4-parameter logistic equation in a non-linear curve fitting routine. Routinely, inhibitors were pre-incubated with 3 μl of PI3Kγ for 15 min prior to the addition of 2 l substrate mixture for a further 60 min enzyme reaction. The phosphorylation was stopped with the addition of 3 μl ADP-Glo reagent (stop solution) followed by a 40 min incubation. Prior to detection 6 μl of ADP-Glo Kinase Detection Reagent was added and the plates were read in a micro plate reader using a Luminescence filter.
Measurement: IC50 = 0.794 nM (pChEMBL 9.100000381469727)
Descriptors: MW 433.56, ALogP 3.23, HBA 6, HBD 1, PSA 96.44, QED 0.78
Compound (SMILES): Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CCCC32CCCC2)ccc1F
InChIKey: GOXOIUKALCKLBR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum and 10% human serum albumin
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 385.44, ALogP 2.93, HBA 5, HBD 2, PSA 84.22, QED 0.85
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cccc(Oc4ccc(C(N)=O)cc4)c3)CC2)cc1
InChIKey: SGXJLFUFPRFIRK-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant His6-tagged human PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 431.49, ALogP 3.55, HBA 5, HBD 1, PSA 85.1, QED 0.65
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(CC2CCCCC2)c(-c2cnc(S(=O)(=O)NC(C)(C)C)c3ccccc23)s1
InChIKey: RPKZVBVTIACVGB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 558.77, ALogP 5.06, HBA 7, HBD 3, PSA 121.28, QED 0.36
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ncc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: UOLHOHMCDXPLCY-WGSAOQKQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 584.76, ALogP 5.15, HBA 7, HBD 3, PSA 138.35, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: JYHAVUUEXHSCQE-PQGNQBTRSA-O
Target: Lysine-specific demethylase PHF2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75151
Assay: Displacement of C-terminally biotinylated-H3K4me3 (1 to 21 residues) peptide from KDM7C (PHD) (unknown origin) preincubated for 15 mins followed by peptide addition measured after 1 hr by luminescence-based AlphaScreen assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 2297.72
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2)cc1
InChIKey: XGDCQDJOXZATEA-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 401.47, ALogP 3.54, HBA 4, HBD 1, PSA 75.87, QED 0.71
Compound (SMILES): C=Cc1cccc(C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(N)=O)c1
InChIKey: AEUNEVRUSYOPSO-GVAUOCQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibition of electrically induced contractions
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 594.72, ALogP -0.4, HBA 7, HBD 9, PSA 238.54, QED 0.07
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(C(=O)NC(=N)N)cc1
InChIKey: QOJWFEQFNRMAGF-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of recombinant human N-terminal His6-tagged TRAP1 (60 to 704 residues) ATPase activity expressed in Escherichia coli BL21-CodonPlus-RIL after overnight incubation by BioMol green dye-based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.51, ALogP 2.5, HBA 8, HBD 7, PSA 203.66, QED 0.19
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(C(F)(F)F)cc4)c3c2)n1
InChIKey: AAXDVSTZQJTQAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 425.46, ALogP 5.28, HBA 4, HBD 2, PSA 56.84, QED 0.44
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)c2)cc1
InChIKey: LPYNQIWSNPQYMV-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant His6-tagged human PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 437.45, ALogP 3.82, HBA 4, HBD 1, PSA 75.87, QED 0.66
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: SNYRQBMBPRGCRT-ONEGZZNKSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 451.57, ALogP 4.53, HBA 4, HBD 0, PSA 53.51, QED 0.52
Compound (SMILES): CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIKey: PYYHHGCMPCSNFK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 40% human serum
Measurement: EC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 347.35, ALogP 1.28, HBA 6, HBD 2, PSA 93.45, QED 0.87
Compound (SMILES): c1ccc(C2(c3ccccc3)COC[C@@H](CO[C@@H]3CN4CCC3CC4)O2)cc1
InChIKey: HTYJHPPHBQRXGX-XZOQPEGZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human muscarinic M3 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 379.5, ALogP 3.46, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): COc1ccccc1Nc1nccc(-c2ccc(C(=O)O)cc2)n1
InChIKey: RGAZYDIYLXPGEV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.34, ALogP 3.59, HBA 5, HBD 2, PSA 84.34, QED 0.75
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2Cc2ccc(F)cc2)c(Cl)c1Cl)C(F)(F)F
InChIKey: KXWLXPUSRXLJCK-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 628.5, ALogP 5.58, HBA 6, HBD 3, PSA 108.39, QED 0.27
Compound (SMILES): CC(C)=Cc1ccccc1C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(N)=O
InChIKey: ZDEUARDYFAZNOI-VJGNERBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibition of electrically induced contractions
Measurement: IC50 = 0.701 nM (pChEMBL 9.149999618530273)
Descriptors: MW 622.77, ALogP 0.38, HBA 7, HBD 9, PSA 238.54, QED 0.07
Compound (SMILES): Cc1cc(N2CCOc3ncnc(N)c3C2=O)cc(C)c1C#CC(C)(C)CC(=O)O
InChIKey: SZHDFZYDTUBTCE-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in insect cell membranes using diacylglycerol/[14C]-oleoyl-CoA as substrate preincubated for 10 mins followed by [14C]-oleoyl-CoA addition measured after 15 mins by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.46, ALogP 2.57, HBA 6, HBD 2, PSA 118.64, QED 0.75
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(C(F)(F)F)c(F)c4)c3c2)n1
InChIKey: QKGJXCXUJSSLBQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 443.45, ALogP 5.42, HBA 4, HBD 2, PSA 56.84, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(CC)c(=O)c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)nc32)c1
InChIKey: GIDYHLBDAHGLDP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ELISA
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 584.68, ALogP 3.37, HBA 11, HBD 2, PSA 126.62, QED 0.28
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2c1CCCC2
InChIKey: IORGFFCZJYGRQD-MXVIHJGJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 587.81, ALogP 5.48, HBA 6, HBD 3, PSA 125.46, QED 0.38
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(F)cc3)O2)cc1
InChIKey: CHWJOAARSLCMDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 405.41, ALogP 1.89, HBA 6, HBD 1, PSA 105.14, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(CN)cc1)CS(=O)(=O)F
InChIKey: NUKGIUDODJWFIX-KRCBVYEFSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of human 20S immunoproteasome beta-2 using Bz-VGR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 661.84, ALogP 2.28, HBA 7, HBD 5, PSA 176.56, QED 0.15
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: PKKCTWIVMSLJDX-NSCUHMNNSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 457, ALogP 3.84, HBA 5, HBD 0, PSA 58.44, QED 0.53
Compound (SMILES): COc1ccccc1Nc1ncc(Cl)c(-c2ccc(C(N)=O)c(C(C)C)c2)n1
InChIKey: WFYPEDIALDMLKG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.88, ALogP 4.77, HBA 5, HBD 2, PSA 90.13, QED 0.63
Compound (SMILES): Cc1nc2c(N)nc(NCCc3cccs3)nc2s1
InChIKey: MCEXUYHFWKYLLR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-ABMECA from human A3 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 1519 nM (pChEMBL 5.820000171661377)
Descriptors: MW 291.41, ALogP 2.69, HBA 7, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: RDSWUBGYIAEXAX-NSCUHMNNSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 437.54, ALogP 4.14, HBA 4, HBD 0, PSA 53.51, QED 0.56
Compound (SMILES): S=C(NCCc1ccccc1)NC1C2CC3CC(C2)CC1C3
InChIKey: YFJGVWIKVQDJTD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 314.5, ALogP 3.52, HBA 1, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cn(CCCc3ccc(Cl)cc3)nn2)cc1O
InChIKey: RODNKCMKPZCZKG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 22.73 nM (pChEMBL 7.639999866485596)
Descriptors: MW 415.84, ALogP 2.15, HBA 7, HBD 3, PSA 130.23, QED 0.51
Compound (SMILES): CN(C)C(=O)/C=C1\CC[C@@]2(C)[C@@H](C1)C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: SGBPAAQZMAQDKI-GOKWSCARSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells at -80 mV holding potential after 5 mins by patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.6, ALogP 3.32, HBA 5, HBD 1, PSA 82.59, QED 0.73
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(C)c3c(c2)CN([C@@H](C)C2CC2)C3=O)s1
InChIKey: CNCRCDLWUGCPSJ-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.49, ALogP 4.14, HBA 4, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nnc1-c1ccccc1
InChIKey: GFOMGTCEPRKYKB-RPWUZVMVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma by radioimmunoassay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 526.68, ALogP 2.31, HBA 8, HBD 1, PSA 101.82, QED 0.45
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(F)cc3F)O2)cc1
InChIKey: CQPMXEXMKCUCPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 423.4, ALogP 2.03, HBA 6, HBD 1, PSA 105.14, QED 0.81
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1-c1ccccc1)C(=O)NCC(N)=O
InChIKey: QFBGVCWOFLNHNT-PHXCCWLDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibition of electrically induced contractions
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 559.67, ALogP 1.38, HBA 6, HBD 6, PSA 176.64, QED 0.2
Compound (SMILES): N#Cc1ccc2[nH]cc(C(=O)CCCN3CCN(c4cccc5c(N)c6c(nc45)CCCC6)CC3)c2c1
InChIKey: FJIUWEQDXUFHQP-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 492.63, ALogP 4.83, HBA 6, HBD 2, PSA 102.04, QED 0.37
Compound (SMILES): OCCc1cncc(-c2ccc3[nH]cc(-c4ccccc4F)c3c2)n1
InChIKey: JNCINJWNXPLKKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 333.37, ALogP 3.97, HBA 3, HBD 2, PSA 61.8, QED 0.59
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)nc1
InChIKey: BLGQODYNJIGQCE-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay I: The probe binding HDAC11 assay was performed using a time resolved fluorescence (TRF) assay format. Recombinant N-terminal GST tag full-length human HD AC 11 was expressed and purified from baculovirus in Sf9 insect cells (SignalChem, #H93-30G-1000). Each assay was performed in 1536 black well microplates (Corning, #3936) in a final volume of 8 μL in assay buffer containing 50 mM HEPES (pH 7.5), 50 mM KCl, 50 mM NaCl, 0.5 mM GSH (L-Glutathione reduced, Sigma #G4251), 0.03% BGG (0.22 μM filtered, Sigma, #G7516-25G), and 0.01% Triton X-100 (Sigma, #T9284-10L). 100 nL of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into respective wells of 1536 assay plates for a final test concentration range of 25 μM to 1.3 nM respectively. The final concentration in the assay of HD AC 11 and probe (a fluorescein labeled HD AC 11 inhibitor) was 2.5 nM and 20 nM respectively. 4 μL of 2× probe and 2× anti-GST Terbium (Cisbio, #61GSTXLB) was added to assay plates followed by 4 μL of 2×HDAC11. Plates were incubated for 16 hours at room temperature before time resolved fluorescence was read on the Envision (Excitation at 340 nm, and Emission at 485 nm and 535 nm, Perkin Elmer).Data from HD AC 11 Assays were reported as percent inhibition (inh) compared with control wells based on the following equation: % inh=1−((FLU−AveLow)/(AveHigh−AveLow)) where FLU=measured time resolved fluorescence. AveLow=average time resolved fluorescence of no enzyme control (n=32). AveHigh=average time resolved fluorescence of DMSO control (n=32). IC50 values were determined by curve fitting of the standard 4 parameter logistic fitting algorithm included in the Activity Base software package: IDBS XE Designer Model205. Data is fitted using the Levenburg Marquardt algorithm.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): Cc1cc(OCCN2CCOCC2)ccc1-c1cc2c(-c3ccc(C(N)=O)c(C(C)C)c3)ccnc2[nH]1
InChIKey: YJRZCHGBUZZOPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 498.63, ALogP 5.14, HBA 5, HBD 2, PSA 93.47, QED 0.35
Compound (SMILES): CN(C)C(=O)CCc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: SIKVRINKEGSNNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of 10 uM [gamma33P]ATP by radiometric method
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 405.5, ALogP 4.7, HBA 5, HBD 1, PSA 79.95, QED 0.52
Compound (SMILES): C[C@@]12CCC(=O)C[C@@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: ZHIVJKLMVJUNNQ-YHXSNJQLSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells at -80 mV holding potential after 5 mins by patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.49, ALogP 2.88, HBA 5, HBD 1, PSA 79.35, QED 0.89
Compound (SMILES): CC(C)(C)NC(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C2(C)CC2)c1
InChIKey: VTRHQLPYGVWKKI-AFARHQOCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 551.75, ALogP 6.11, HBA 5, HBD 3, PSA 108.39, QED 0.37
Compound (SMILES): CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc(-c2ccccc2F)on1
InChIKey: FQXMELDQECUWJO-KRWDZBQOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 400.41, ALogP 2.68, HBA 7, HBD 1, PSA 99.25, QED 0.58
Compound (SMILES): NC(=O)c1ccc(-c2ccnc(Nc3cccc(-c4ccccc4)c3)n2)cc1
InChIKey: SEYKIIXYLAWBHP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 366.42, ALogP 4.65, HBA 4, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(Cl)c3c(c2)CN([C@@H](C)C2CC2)C3=O)s1
InChIKey: SDQPODDUDFEPDG-JTQLQIEISA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.91, ALogP 4.48, HBA 4, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2n1CCCC2
InChIKey: HUXKULGVQNSQNT-YADHBBJMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in presence of human serum albumin by ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 503.69, ALogP 2.12, HBA 7, HBD 1, PSA 88.93, QED 0.49
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3cccc([N+](=O)[O-])c3)O2)cc1
InChIKey: BZLAZYNBSCZGPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 432.41, ALogP 1.66, HBA 8, HBD 1, PSA 148.28, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)c1
InChIKey: HPMZWNAUYGUQTC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 554.66, ALogP 3.45, HBA 10, HBD 2, PSA 117.39, QED 0.33
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5nc6c(c(N)c45)CCCC6)CC3)c2c1
InChIKey: LAMAZEAPYUFTOT-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 478.64, ALogP 5.19, HBA 5, HBD 2, PSA 84.97, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C)c(=O)c3cnc(Nc4ccc(N5CCOCC5)cc4OC)nc32)c1
InChIKey: GLOWZYZDMOCQKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ELISA
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 529.56, ALogP 2.19, HBA 11, HBD 2, PSA 132.61, QED 0.35
Compound (SMILES): Fc1ccccc1-c1c[nH]c2ccc(-c3cncc(N4CCCNCC4)n3)cc12
InChIKey: CNJCQHGFLOVMGJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 387.46, ALogP 4.23, HBA 4, HBD 2, PSA 56.84, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCCC21CCCC1
InChIKey: APRAMCVZFQMZQM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum and 10% human serum albumin
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 478.55, ALogP 1.87, HBA 7, HBD 2, PSA 121.6, QED 0.68
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: XCLPBILTRRWOIL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 using fluorescent-labeled peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): Cc1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOC2(C)C
InChIKey: FUAAWFQZWQTORD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum and 10% human serum albumin
Measurement: EC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 361.37, ALogP 1.59, HBA 6, HBD 2, PSA 93.45, QED 0.87
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(C#N)cc4)c3c2)n1
InChIKey: ONBYHZKTWDQADU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 382.47, ALogP 4.14, HBA 5, HBD 2, PSA 80.63, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C(O)(C(F)(F)F)C(F)(F)F)c1
InChIKey: MREFIIMUWJNTII-IRJFHVNHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 620.66, ALogP 7.14, HBA 5, HBD 3, PSA 99.52, QED 0.29
Compound (SMILES): N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: RNDKUAQECNIQAS-OWOJBTEDSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 3.26, HBA 4, HBD 2, PSA 74.17, QED 0.39
Compound (SMILES): CN(C)CCCNC(=O)c1cccc(-c2cc3c(-c4ccc(C(N)=O)cc4)ccnc3[nH]2)c1
InChIKey: QMYPKGGBVVCXIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 441.54, ALogP 3.68, HBA 4, HBD 3, PSA 104.11, QED 0.36
Compound (SMILES): S=C(NCCCCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: ISJZUYSBXLHSRW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 558.95, ALogP 6.97, HBA 2, HBD 4, PSA 48.12, QED 0.14
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(N)c(C#N)c4)c3c2)n1
InChIKey: GNXBPOKOBOXVEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 397.49, ALogP 3.72, HBA 6, HBD 3, PSA 106.65, QED 0.43
Compound (SMILES): CCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](CO)C2)nc2ccccc21
InChIKey: IKNCOGQNONQASB-CVEARBPZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in presence of human serum albumin by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 358.49, ALogP 2.12, HBA 5, HBD 2, PSA 70.39, QED 0.83
Compound (SMILES): COc1cc(-c2ccc3c(n2)[C@@H](C)N(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC
InChIKey: DREWJJJKWOJZQM-LLVKDONJSA-N
Target: Phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZFJ0
Assay: Inhibition of PI3Kgamma in rat spleenocytes assessed as inhibition of MCP1-induced Akt phosphorylation at Ser-47 residue preincubated for 1 hr followed by MCP1 stimulation for 3 mins by FACS analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 433.39, ALogP 3.64, HBA 7, HBD 0, PSA 82.37, QED 0.61
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(F)c(C(F)(F)F)c4)c3c2)n1
InChIKey: YRYNGVLWTQYZJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 443.45, ALogP 5.42, HBA 4, HBD 2, PSA 56.84, QED 0.39
Compound (SMILES): O=C(NO)c1cccc2c1CCN(c1nc3ccccc3[nH]1)C2
InChIKey: MJBVGWCISSIYKJ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay II: The measurement of HD AC 11 deacetylase activity was performed using an electrophoretic mobility shift assay by Nanosyn (Santa Clara, Calif.). Full length human recombinant HD AC 11 protein was expressed in baculoviral system and purified by affinity chromatography. The enzymatic reactions were assembled in 384 well plates in a total volume of 25 μL in a reaction buffer composing: 100 mM HEPES, pH 7.5, 25 mM KCl, 0.1% bovine serum albumin, 0.01% Triton X-100, 1% DMSO (from compounds), 2 μM of the fluorescently labeled peptide substrate and enzyme. The enzyme was added at a final concentration of 10 nM. The peptide substrate FAM-RHKK(tri-fluor-Ac)NH2 was used. The compounds were tested at 12 concentrations spaced by 3× dilution intervals. Negative control samples (0%-inhibition in the absence of inhibitor) and positive control samples (100%-inhibition) were assembled in replicates of four in each assay plate. The reactions were incubated at 25° C. and quenched by the addition of 45 μL of termination buffer (100 mM HEPES, pH 7.5, 0.01% Triton X-100, 0.05% SDS).The terminated assay plates were analyzed on LabChip® 3000 microfluidic electrophoresis instrument (Perkin Elmer/Caliper Life Sciences). The fluorescence intensity of the electrophoretically separated de-acetylated product and substrate peptide was measured. Activity in each sample was determined as the product to sum ratio (PSR): P/(S+P), where P is the peak height of the product peptide and S is the peak height of the substrate peptide. Percent inhibition (Pinh) is determined using the following equation:P inh=(PSR0%−PSRinh)/(PSR0%−PSR100%)*100,where PSRinh, is the product sum ratio in the presence of inhibitor, PSR0% is the average product sum ration in the absence of inhibitor and PSR100% is the average product sum ratio in 100%-inhibition control samples. The IC50 values of inhibitors were determined by fitting the percent inhibition curves with 4 parameter dose-response model using XLfit 4 software.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 308.34, ALogP 2.24, HBA 4, HBD 3, PSA 81.25, QED 0.5
Compound (SMILES): CN(C)/N=C1/CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C(=O)C(Cc2c(Cl)cccc2Cl)CN1
InChIKey: GKZIYEBJQVXMQL-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human C-terminal His10-tagged KLK7 (E23 to H252 residues) using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 542.47, ALogP 3.5, HBA 6, HBD 2, PSA 94.86, QED 0.45
Compound (SMILES): CC(C)COc1ncc(-c2cc(F)c(-c3nnc(S(=O)(=O)NC4CC4)[nH]3)cc2F)cc1Cl
InChIKey: HKTBYIOKLBPJIO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]-6,6-fused heteroaryl-sulfonamide derivative from human Nav1.7 expressed in HEK293 cell membranes preincubated for 30 mins followed by radioligand addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 483.93, ALogP 3.94, HBA 6, HBD 2, PSA 109.86, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C)c(=O)c3cnc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4OC)nc32)c1
InChIKey: OAGQWRRTZLKWNK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ELISA
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 570.61, ALogP 2.02, HBA 11, HBD 2, PSA 143.69, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(N[C@H]5CCCN(C)C5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: BLEXFAVHCWOELK-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) using Poly(Glu,Tyr) as substrate after 40 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 524.68, ALogP 4.16, HBA 10, HBD 3, PSA 97.37, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)no2)cc1
InChIKey: XHXYWMSIIVJNOP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected sf9 insect cells using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 452.47, ALogP 3.74, HBA 7, HBD 4, PSA 142.79, QED 0.33
Compound (SMILES): Clc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(-c2ccncc2)c1
InChIKey: NGGFYUPEXGIRCT-OWOJBTEDSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 444.97, ALogP 5.08, HBA 5, HBD 0, PSA 40.96, QED 0.53
Compound (SMILES): Nc1c2c(nc3cccc(N4CCN(CCCCc5c[nH]c6ccccc56)CC4)c13)CCCC2
InChIKey: QJVGHNGLGSOMNC-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 453.63, ALogP 5.32, HBA 4, HBD 2, PSA 61.18, QED 0.39
Compound (SMILES): COc1ccc(C2OC(c3ccc(S(=O)(=O)NC(C)=O)cc3)=NN2C(C)=O)cc1
InChIKey: FVVVGWQDJJUOIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 417.44, ALogP 1.76, HBA 7, HBD 1, PSA 114.37, QED 0.79
Compound (SMILES): CN(C)CCCOc1cncc(-c2ccc3[nH]cc(-c4ccc(C(F)(F)F)cc4)c3c2)n1
InChIKey: DRKMVSXBCWCKMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 440.47, ALogP 5.64, HBA 4, HBD 1, PSA 54.04, QED 0.38
Compound (SMILES): CN(C)S(=O)(=O)c1c(CNC(=O)c2nc3n(c(=O)c2O)CCOC3(C)C)ccc(F)c1F
InChIKey: ZEVLDMFFBCKSHX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum and 10% human serum albumin
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.47, ALogP 0.67, HBA 8, HBD 2, PSA 130.83, QED 0.65
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4cccc(C(F)(F)F)c4)c3c2)n1
InChIKey: VPOWFKFQCPHERH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 425.46, ALogP 5.28, HBA 4, HBD 2, PSA 56.84, QED 0.44
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccccc4F)c3c2)n1
InChIKey: JFVYPLNMSLRVGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 375.45, ALogP 4.4, HBA 4, HBD 2, PSA 56.84, QED 0.52
Compound (SMILES): CCCN(CCC)c1nc(N2CCN(C(=O)c3ccco3)[C@@H]3CCCC[C@@H]32)nc2cc(OC)c(OC)cc12
InChIKey: PGMSQKAWALUURX-PKTZIBPZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human alpha1B adrenergic receptor expressed in CHO cell membranes after 30 mins by rapid filtration method
Measurement: Ki = 0.1288 nM (pChEMBL 9.890000343322754)
Descriptors: MW 521.66, ALogP 5.14, HBA 8, HBD 0, PSA 84.17, QED 0.38
Compound (SMILES): CC(=O)C[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: VCDSAVPLZFZSKA-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in insect cell membranes using diacylglycerol/[14C]-oleoyl-CoA as substrate preincubated for 10 mins followed by [14C]-oleoyl-CoA addition measured after 15 mins by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.48, ALogP 3.35, HBA 6, HBD 1, PSA 98.41, QED 0.85
Compound (SMILES): C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC1=C(O)C(=O)C2=C(C1=O)[C@@]13C=C[C@@H](O)[C@H](O)[C@]1(C2)C(=O)c1c(O)cc(C)cc1C3=O
InChIKey: ZSZWRYTWPTULOO-MHRLZBQNSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human erythrocyte 20s proteasome caspase-like activity using Z-LLE-MCA as substrate pretreated for 10 mins followed by substrate addition measured after 3 hrs by spectrophotometric method
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 628.72, ALogP 4.17, HBA 9, HBD 5, PSA 169.43, QED 0.24
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4cccc5nc6c(c(N)c45)CCCC6)CC3)c2c1
InChIKey: KLYMURSGAZXARA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 450.59, ALogP 4.41, HBA 5, HBD 2, PSA 84.97, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN([C@@H](C)C(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O
InChIKey: DSGGHYFLLSBJAD-GHTZIAJQSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant human KLK5 using Boc-Val-Pro-Arg-MCA as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 552.08, ALogP 3.24, HBA 7, HBD 2, PSA 104.09, QED 0.42
Compound (SMILES): CC1(O)CC[C@@]2(C)[C@H](C[C@@H](N3CCC[C@@H](N)C3)[C@@H]2Oc2ccc(C#N)cc2)C1
InChIKey: HKJLEAVBPICPPH-JQWYQIDTSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells at -80 mV holding potential after 5 mins by patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.54, ALogP 3.06, HBA 5, HBD 2, PSA 82.51, QED 0.84
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4cccc5nc6c(c(N)c45)CCCC6)CC3)c2c1
InChIKey: PLBJUXNUAHLGTD-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 483.66, ALogP 5.33, HBA 5, HBD 2, PSA 70.41, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1
InChIKey: LCLSEEDYJAUUAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ELISA
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 559.63, ALogP 3.34, HBA 11, HBD 2, PSA 132.61, QED 0.27
Compound (SMILES): CC(=O)N[C@@H]1C[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: AHSNGFVNAWRJGS-WNBQUBFESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/07/09 (H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: WFURHGQSYMLPGD-VNKRGGKPSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells at -80 mV holding potential after 5 mins by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.54, ALogP 3.32, HBA 5, HBD 1, PSA 71.51, QED 0.86
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC3CS(=O)(=O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: GCVDJHPKFKRVFR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 603.83, ALogP 4.94, HBA 7, HBD 2, PSA 122.3, QED 0.38
Compound (SMILES): O=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: REFGOGNPJXXHNU-OWOJBTEDSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 463.58, ALogP 4.67, HBA 4, HBD 0, PSA 53.51, QED 0.5
Compound (SMILES): O=C1C=C(CSC(=S)N2CCN(c3ccccc3)CC2)C(=O)c2ccccc21
InChIKey: XYRBEHRCJZHVHL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 408.55, ALogP 3.83, HBA 5, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): CN(C)C(=O)c1cc([C@@H]2CCCN2c2cc(F)cc(F)c2)c2nc(N3CCOCC3)cnc2c1
InChIKey: PNYSVXYTVOTZHS-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to wild-type human PIK3Cdelta (R108 to Q1044 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 16407 nM (pChEMBL 4.789999961853027)
Descriptors: MW 467.52, ALogP 3.79, HBA 6, HBD 0, PSA 61.8, QED 0.58