lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C4CC4)ncnc3C3CC3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: ZSWUOKQZXOXZJL-INIZCTEOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 602.07, ALogP 4.71, HBA 9, HBD 1, PSA 117.34, QED 0.32
Compound (SMILES): COc1c(CN)cc(CN)cc1OCCCN1CCCC1
InChIKey: RKANOIFOWDBVSH-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Inhibition of biotin-H3(1-23)K4me3 binding to recombinant human C-terminal His6-tagged SPIN1 (49 to 262 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 90 mins by AlphaLISA assay
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 293.41, ALogP 1.48, HBA 5, HBD 2, PSA 73.74, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(Cl)cc1)CC2
InChIKey: WJDAJJOELKALOE-HEVIKAOCSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at recombinant rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular calcium accumulation preincubated for 5 mins followed by AITC addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 633.57, ALogP 7.74, HBA 5, HBD 0, PSA 60.47, QED 0.22
Compound (SMILES): CN(C(=O)c1cc2cc(-c3cnn(C)c3)ccc2[nH]1)[C@@H]1CCN(C#N)C1
InChIKey: YQPLODSYXHIDPE-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 348.41, ALogP 2.2, HBA 5, HBD 1, PSA 80.95, QED 0.74
Compound (SMILES): O=C(N1CCN(C(c2ccc3ccccc3c2)c2ccc3ccccc3c2)CC1)n1cccn1
InChIKey: SWIQFPNACTYACJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 446.55, ALogP 5.56, HBA 4, HBD 0, PSA 41.37, QED 0.36
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3C(=O)CCC3c3ccc(B(O)O)cc3)c(C3CC3)cc12
InChIKey: WXRIIPCYURGRFM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase C316N mutant infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 512.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc1cn(CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)C2OC2C(=O)O)nn1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: ASDYDEDXCKSKAM-ZMMXUMBDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L assessed as inhibition constant using Z-Phe-Arg-AMC as substrate measured every 5 mins for 1 hr by fluorescence assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 2296.62
Compound (SMILES): COc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cc1OC
InChIKey: IPRGWYNVQSWAJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol as substrate after 30 to 60 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 468.56, ALogP 4.37, HBA 6, HBD 0, PSA 67.79, QED 0.43
Compound (SMILES): Cn1cc(-c2cnc(OCC(C)(C)O)c(Cl)c2)c2ccc(C(=O)NS(C)(=O)=O)cc21
InChIKey: URALEAHLURQUDY-UHFFFAOYSA-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 after 600 secs at -50 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.93, ALogP 2.73, HBA 7, HBD 2, PSA 110.52, QED 0.6
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3CC4=C(CCCC4)[C@@]2(CCN3S(=O)(=O)c2ccccc2)C1
InChIKey: AKRQIEGOSOQDKB-ZDBAVTLFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 15 mins followed by orexin-A addition and measured by FURA 2-AM dye based fluorescence assay
Measurement: Ki = 91.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 536.69, ALogP 4.76, HBA 5, HBD 1, PSA 91.06, QED 0.44
Compound (SMILES): CN1CC/C=C/[C@H](OCCCN2CC(F)(F)C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O
InChIKey: BKBIBIVFJYFGTK-FKJXRHBNSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 5 nM biotin-Bim by HTRF assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 834.43, ALogP 4.48, HBA 9, HBD 2, PSA 131.96, QED 0.29
Compound (SMILES): N#CC[C@H]1CC[C@H](n2c(CC(=O)NCc3ccc(F)cc3)nc3cnc4[nH]ccc4c32)CC1
InChIKey: MMAFBZVPAFVVFX-RUCARUNLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/JAK2 in human PBMC assessed as reduction in GM-CSF-induced STAT5 phosphorylation pre-incubated for 30 mins before GM-CSF stimulation for 30 mins AlphaLISAassay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 444.51, ALogP 4.56, HBA 5, HBD 2, PSA 99.39, QED 0.46
Compound (SMILES): CCN1CCC(c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: LMJQZJCJGXDLSR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human recombinant histamine H3 receptor expressed in CHO-K1 cells incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 370.52, ALogP 3.64, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): S=C1Sc2ccc(Br)cc2C2=NCCCN12
InChIKey: OIPZIHODGKWSSX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.25, ALogP 3.29, HBA 3, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): Oc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2
InChIKey: UNCCELPFPUZHKQ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 295.43, ALogP 3.82, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-])C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)cc1
InChIKey: QJAGBXWZDBQKPJ-ICQXYBJGSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 652.8, ALogP 4.56, HBA 6, HBD 3, PSA 165.66, QED 0.08
Compound (SMILES): C[S+]([O-])c1ncc(COc2cc(/C=C3\Sc4ncccc4C3=O)c(Br)c(F)c2O)cn1
InChIKey: UQYLLBNWOPIJPT-NSIKDUERSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 522.38, ALogP 4.12, HBA 8, HBD 1, PSA 108.26, QED 0.3
Compound (SMILES): Nc1n[nH]c(N2CCC(N3CCC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: RNAWZJCKLNMMPX-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.89, ALogP 2.72, HBA 5, HBD 2, PSA 74.07, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1
InChIKey: XGQBFZMPKNWAPX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.54, ALogP 4.1, HBA 8, HBD 2, PSA 101.28, QED 0.36
Compound (SMILES): C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OC(C)(C)C)c1
InChIKey: FWQHRZXEQNUCSY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR82
Assay: Agonist activity at human KCNQ5 expressed in CHOK1 cells by whole cell patch clamp assay
Measurement: EC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 441.5, ALogP 5.38, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): CCN(CCOc1cc(-c2ccc(OC)nc2)cc2c(C)ncnc12)c1ncc(C(=O)NO)cn1
InChIKey: DLYOQRJYUGBDPJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 475.51, ALogP 2.82, HBA 10, HBD 2, PSA 135.48, QED 0.27
Compound (SMILES): NCC[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: KQHPDWUZVRUQRE-ZDUSSCGKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence polarization assay
Measurement: Ki > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.37, ALogP 1.91, HBA 5, HBD 2, PSA 93.89, QED 0.86
Compound (SMILES): COc1ncc(-c2cc(OCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: WPGMPVQQAQXPTL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 559.55, ALogP 3.75, HBA 9, HBD 3, PSA 152.63, QED 0.15
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(F)cc3)nc2-c2ccc3nsnc3c2)n1
InChIKey: NYCBVTAWFSXLGH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in Sf9 insect cells using casein as substrate incubated for 60 mins in presence of [33P]-ATP by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.49, ALogP 5.2, HBA 6, HBD 2, PSA 79.38, QED 0.41
Compound (SMILES): CCCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1CN
InChIKey: WKYWHPWEQYJUAT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 321.42, ALogP 4.04, HBA 4, HBD 2, PSA 74.16, QED 0.74
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)on2)cc1C
InChIKey: DGEZWOPHEMOPTB-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 310.36, ALogP 2.24, HBA 5, HBD 1, PSA 82.16, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: UHMFFPSUQXYCRT-OJJQZRKESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 769.69, ALogP -0.22, HBA 7, HBD 9, PSA 264.48, QED 0.04
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2ccc(Cl)cc2)O1
InChIKey: WEJDTERQTZOYSY-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5A transfected in HEK293 cell membranes after 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 374.83, ALogP 4.66, HBA 3, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): O=C(NC1CC(F)(F)C1)c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: NWYHEWQGANWLFU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.41, ALogP 3.84, HBA 6, HBD 3, PSA 95.59, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIKey: LHGCUVPUBNGERS-FVSPLASQSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 956.07, ALogP -2.72, HBA 13, HBD 14, PSA 406.34, QED 0.02
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCCCC(=O)N4)c2)cc1
InChIKey: OYFMTQQZLLISTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 476.6, ALogP 4.45, HBA 5, HBD 2, PSA 105.39, QED 0.57
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2ccoc12
InChIKey: WPYYESQLWPTJFU-CLBAZBJRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-Naltrindole from mouse kappa opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): Cc1c(C(=O)N2CCC(C3(C#N)CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: AWOWIBAVPXAGOB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.44, ALogP 1.67, HBA 7, HBD 1, PSA 112.08, QED 0.73
Compound (SMILES): COc1ccc(CCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: RNHCTRZJUVCTDS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 0.07413 nM (pChEMBL 10.130000114440918)
Descriptors: MW 368.43, ALogP 2.5, HBA 5, HBD 4, PSA 94.58, QED 0.46
Compound (SMILES): Cc1ccc(CN2CCC(Nc3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)s3)CC2)cc1
InChIKey: CKIUOHBAAOVIJX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.52, ALogP 8.17, HBA 4, HBD 1, PSA 28.16, QED 0.28
Compound (SMILES): C/C=C/C(=O)Nc1ccc(CNc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1
InChIKey: PQUKVMAVTZDURV-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 457.58, ALogP 4.1, HBA 7, HBD 3, PSA 85.42, QED 0.44
Compound (SMILES): CN1C(=O)C(O)(CC(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: GLVCUQWRRXRKMN-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to recombinant human N-terminal GST-tagged CBX7 (1 to 62 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 331.37, ALogP 3.28, HBA 3, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): c1ccc(COc2ccc(CCOCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2)cc1
InChIKey: UHCNDWKIQWKBPR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 494.68, ALogP 7.53, HBA 4, HBD 1, PSA 43.38, QED 0.2
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIKey: MJXDPDCFUZMYTC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-fused-His-tagged RORgammat LBD expressed in Escherichia coli assessed as equilibrium binding constants by fluorescence-based thermal shift assay
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 575.04, ALogP 5.1, HBA 8, HBD 1, PSA 89.19, QED 0.34
Compound (SMILES): CCOc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIKey: NLKXGTXKRFCQBU-WZUFQYTHSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 <= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 358.21, ALogP 3.22, HBA 5, HBD 1, PSA 66.84, QED 0.84
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIKey: UIKPRYUVBQFRSX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 589.78, ALogP 7.34, HBA 6, HBD 2, PSA 81.07, QED 0.15
Compound (SMILES): CC1(C)CC(=O)c2c(nc3c(c(C#N)cn3Cc3ccccc3)c2-c2c(F)cccc2F)C1
InChIKey: ZKOSGFGLYIQUED-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y181C mutant using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincubated for 10 mins followed substarte addition measured after 30 mins by FRET assay
Measurement: IC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 441.48, ALogP 6.06, HBA 4, HBD 0, PSA 58.68, QED 0.39
Compound (SMILES): COc1nc2sc(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)c(N)c2cc1F
InChIKey: VUWBGLPFZDLOOO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 465.5, ALogP 2.69, HBA 7, HBD 3, PSA 92.51, QED 0.52
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1ccc(Cl)cc1
InChIKey: CLZGDNHRVKJUHQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta3 (27 to 718 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 452.94, ALogP 4.74, HBA 6, HBD 3, PSA 96.37, QED 0.43
Compound (SMILES): CNCC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
InChIKey: YNFSNSWWKPMRND-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 297.38, ALogP 2.47, HBA 3, HBD 2, PSA 50.94, QED 0.85
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: WOBYBQWVZAJYHZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 411.41, ALogP 2.89, HBA 6, HBD 1, PSA 83.88, QED 0.7
Compound (SMILES): Cc1c(C(=O)N2CCC(n3cccc3Cl)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: OYCXUMZLOGNTAD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 425.88, ALogP 2.45, HBA 7, HBD 1, PSA 93.22, QED 0.55
Compound (SMILES): Cc1cnc(NC(=O)C2CC2)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)CC3)cccc12
InChIKey: IMKONRLYDLGQAV-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-labeled GEEPLYWSFPAKKK-NH2 peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.57, ALogP 2.86, HBA 6, HBD 3, PSA 106.25, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](C)C(=O)N(C)C)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1
InChIKey: BVHNZLUMYKXESC-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.99, ALogP 4.84, HBA 4, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccc(OC)cc2)cc1
InChIKey: DQOIGRSLAFVEKT-VAWYXSNFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase2 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 451.55, ALogP 4.32, HBA 7, HBD 1, PSA 72.92, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCCO[N+](=O)[O-])=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIKey: CLWWKZXLZBJHDP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human full-length ERbeta expressed in non-human mammalian expression system assessed as inhibition of 17beta-estradiol-induced response measured after 22 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 473.5, ALogP 5.32, HBA 5, HBD 0, PSA 86.51, QED 0.18
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(Br)nc(N)nc21
InChIKey: BJEPBULKEVIYBP-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 388.23, ALogP 3.14, HBA 8, HBD 2, PSA 121.67, QED 0.51
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(N)=O
InChIKey: IEMIUSHLJHUQOA-QZRIQWDPSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity for hGPR54 (C-terminal ethyl amide)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1075.2
Compound (SMILES): N#CN1CCC(=CC(=O)Nc2ccc(Oc3ccccc3)cc2)C1
InChIKey: ZZUCVVWFPFKJIN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 319.36, ALogP 3.53, HBA 4, HBD 1, PSA 65.36, QED 0.69
Compound (SMILES): COc1cccc(Cc2cc(C)nn(C(C)C(=O)Nc3ccc(Cl)cc3)c2=O)c1
InChIKey: JQMCPEBDJPMQGI-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant FPR2 stably transfected in Flp-In-CHO cells assessed as increase in intracellular calcium mobilization incubated for 1 hr by Fluo-4 AM dye based fluorescence plate reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.89, ALogP 4, HBA 5, HBD 1, PSA 73.22, QED 0.66
Compound (SMILES): Cc1c(-c2nnc(SCC(=O)c3cccc(Br)c3)[nH]2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: FYHLJSVMHYCZLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 1908.8 nM (pChEMBL 5.71999979019165)
Descriptors: MW 534.42, ALogP 2.75, HBA 9, HBD 2, PSA 149.51, QED 0.27
Compound (SMILES): COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1
InChIKey: PKONCIPMLLIAIL-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant incubated for 1 hr by TR-FRET assay
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 514.6, ALogP 4.68, HBA 6, HBD 1, PSA 72.48, QED 0.39
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIKey: XQFXSKPPFDBZAP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.56, ALogP 3.24, HBA 6, HBD 3, PSA 83.28, QED 0.57
Compound (SMILES): CC(=O)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1
InChIKey: YZUQRESBRMOGBQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotaxin in healthy human plasma assessed as reduction in LPA level after 3 hrs by mass spectrometric analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 308.39, ALogP 1.96, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): COc1cccc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)on2)c1
InChIKey: ZIVSOTIVNKAORH-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 312.33, ALogP 1.64, HBA 6, HBD 1, PSA 91.39, QED 0.86
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2ccncc2-c2ccc(Oc3ccccc3)cc2)c1
InChIKey: HYLBULRQABHFRC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzyme Assay: The following describes a microfluidic, off-chip mobility shift kinase assay used to measure inherent potency of compounds against BTK enzyme. Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent BTK Enzyme Assay IC50. These IC50 values are reported in ranges wherein: A<100 nM, B<1 uM, and C>1 uM.2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM Hepes, pH 7.5, and 10 mM DTT.5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27 C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM Hepes, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorylation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel, Switzerland). Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent PBMC BTK Enzyme Assay IC50.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 408.46, ALogP 6.46, HBA 4, HBD 1, PSA 60.45, QED 0.36
Compound (SMILES): O=C(c1ccccc1)N1CCC(C(=O)N2N=CCC2c2ccccc2)CC1
InChIKey: WWGCWYOBGRLVFI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.45, ALogP 3.5, HBA 3, HBD 0, PSA 52.98, QED 0.84
Compound (SMILES): CCOc1nc(CC)c(CNC(=O)[C@@H](CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1F
InChIKey: IMCHWZJWTLLCLS-OAQYLSRUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin) preincubated for 10 mins followed by fluorogenic substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 541.69, ALogP 5.61, HBA 6, HBD 3, PSA 93.45, QED 0.24
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cc(OC)ccc1C(=O)O)c(=O)n2C
InChIKey: TVQCBJBKIGWGEF-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.53, ALogP 0.6, HBA 10, HBD 2, PSA 137.61, QED 0.49
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCCCO)c2c(c1)OC(C)(C)c1cnoc1-2
InChIKey: JDHQJYQOJVPVHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 401.55, ALogP 5.98, HBA 5, HBD 1, PSA 64.72, QED 0.5
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: LBFZWNNTADKGJC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 437.89, ALogP 2.13, HBA 7, HBD 1, PSA 91.53, QED 0.53
Compound (SMILES): c1ccc(Cn2c(Cc3c[nH]c4ccccc34)nnc2C2CCNCC2)cc1
InChIKey: QCQCVPHNOSSIJI-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF from recombinant human SST4 receptor expressed in CHOK1 cell membranes after 90 mins by gamma counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.49, ALogP 3.87, HBA 4, HBD 2, PSA 58.53, QED 0.56
Compound (SMILES): CCCSc1nnc(-c2ccccc2)n1C
InChIKey: CBFQPELWTJSDFA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from recombinant human D2 long receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 180375 nM (pChEMBL 3.740000009536743)
Descriptors: MW 233.34, ALogP 2.98, HBA 4, HBD 0, PSA 30.71, QED 0.76
Compound (SMILES): COc1ccc(/C=N/c2c(C#N)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BYVMLUTZTHOPKN-SRZZPIQSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition for 30 secs and measured after 1 hr by microplate reader based enzyme immunoassay
Measurement: IC50 = 39.14 nM (pChEMBL 7.409999847412109)
Descriptors: MW 381.42, ALogP 2.15, HBA 7, HBD 1, PSA 123.36, QED 0.68
Compound (SMILES): N=C(N)c1ccc(NCc2nc3ccccc3[nH]2)cc1
InChIKey: MAJHTLSEWVGZNC-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of recombinant bovine enterokinase activated N-terminal His-tagged recombinant human KLK1 (19 to 262 residues) expressed in baculovirus infected Sf9 insect cells using 3',6'-bis(prolylphenylalanylarginylamino)3H-spiro(2-benzofuran-1,9'-xanthen)-3-one;TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.32, ALogP 2.46, HBA 3, HBD 4, PSA 90.58, QED 0.43
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc4ccccc4)NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC2=O
InChIKey: DFBDAHMZXJYZJG-AALCJKKVSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 4271.96
Compound (SMILES): CC(C)(C)OC(=O)n1c2c(c3ccccc31)C[C@H]1C(=O)N3C[C@@H](CC(=O)O)C[C@H]3[C@@H]2N1C(=O)CC1CCC(F)(F)CC1
InChIKey: OFFYGZLXINDEPD-FFFNHMGKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulator activity at GLP-1R in human 1.1B4 cells in presence of EC20 level of GLP1(9-36)NH2 incubated for 30 mins by HTRF cAMP assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 585.65, ALogP 5.14, HBA 6, HBD 1, PSA 109.15, QED 0.53
Compound (SMILES): CN1CCC(CNc2cc(Cl)nn3c(-c4cc5nc(Nc6ccccc6)[nH]c5cc4F)cnc23)CC1
InChIKey: BPRAHARGXSNSSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Displacement for LanthaScreen tracer from dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) ATP binding site KEN domain after 60 mins by FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 505, ALogP 5.56, HBA 7, HBD 3, PSA 86.17, QED 0.28
Compound (SMILES): COC[C@H]1C[C@@H](c2ncc(-c3cc4c5c(c3)OCc3cc(-c6cnc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc(c3-5)OC4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
InChIKey: MKXHOXQZCNYTGQ-HATOFZBRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 887.01, ALogP 6.98, HBA 11, HBD 4, PSA 202.33, QED 0.1
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N3CCC[C@H]3C(=O)O)c3ccccc23)cc1
InChIKey: XIIZECUWKNXLCU-QFIPXVFZSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) by isothermal titration calorimetric method
Measurement: Kd = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 484.53, ALogP 3.18, HBA 6, HBD 2, PSA 124.45, QED 0.5
Compound (SMILES): CCOc1c(Cl)cc(-c2nc(-c3ccc(C(=O)O)cc3)no2)cc1Cl
InChIKey: GHXGJOLUNUZQMR-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 379.2, ALogP 4.81, HBA 5, HBD 1, PSA 85.45, QED 0.69
Compound (SMILES): C[C@](O)(Cn1cc(C(=O)O)c2ccccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: NQOTZXNTJJOLOJ-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.37, ALogP 3.62, HBA 5, HBD 3, PSA 115.35, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)C(=O)NCc1ccccc1)C(C)C
InChIKey: PXYJCABTNBGZIO-GOTSBHOMSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteosome beta 2 purified from human HCT116 cells using Boc-LRR-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 481.59, ALogP 3.35, HBA 5, HBD 3, PSA 113.6, QED 0.4
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc(C(N)=O)cs3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: FIQWDMVHGGMVTR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 453.53, ALogP 1.33, HBA 8, HBD 2, PSA 139.86, QED 0.61
Compound (SMILES): Cc1nc(-n2ncc(C(=O)N3c4ccccc4CC3C)c2C)[nH]c(=O)c1C
InChIKey: CWIAUQJHHZYIQI-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 363.42, ALogP 2.47, HBA 5, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): Cc1cc(-c2cnc3ccn(CC(=O)N4CCCCC4)c3c2)ccc1F
InChIKey: ANLDZCKRYVHYMM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 351.43, ALogP 4.16, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)n1nc(OCCCN2CCCCC2)c2ccccc21
InChIKey: BWODNPDITHQLFW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine as substrate by Ellman's assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.35, ALogP 5.29, HBA 5, HBD 0, PSA 47.36, QED 0.5
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1Cc1cccc(Cl)c1
InChIKey: LAQVJKBFAUVHEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 434.93, ALogP 4.54, HBA 5, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cccn2c(-c3ccc(N4CCN(C(C)C)CC4)nc3)cnc12
InChIKey: OOORYUFDRMBFDE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 527.67, ALogP 3.81, HBA 7, HBD 2, PSA 98.63, QED 0.36
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCCCCO[N+](=O)[O-])CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: HBSYDVIQZRPYNU-ISMKCZDJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGFR L858R/T790M double mutant (668 to 1210 residues) expressed in a Baculovirus infected Sf9 cell expression system using poly-EY as substrate incubated for 30 mins by ADP-Glo kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 673.89, ALogP 7.79, HBA 9, HBD 0, PSA 131.27, QED 0.06
Compound (SMILES): N#Cc1cn([C@@H]2O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XLTWYAYAFLGUEQ-OPYVMVOTSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L (1 to 420 amino acids) expressed in Escherichia coli
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.44, ALogP -0.96, HBA 11, HBD 5, PSA 193.53, QED 0.35
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(CN3CCOCC3)cc1c2=O
InChIKey: QAUBWRHYUIABRL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of C-terminal His6-tagged human IDO2 (14 to 420 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in conversion of L-tryptophan to N-formyl kynurenine using L-tryptophan as substrate after 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 39550 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.36, ALogP 1.9, HBA 6, HBD 0, PSA 64.43, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(Cc3ccc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIKey: HQWWYBGVSJUSNR-XCCPJCIBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 557.72, ALogP 4.65, HBA 5, HBD 3, PSA 112.73, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)CCN2CCN(c3ncccn3)CC2)c1
InChIKey: LPWRTRRXYPVJKD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 325.42, ALogP 1.94, HBA 5, HBD 1, PSA 61.36, QED 0.91