lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#Cc1cc(NC(=O)c2ccc(-n3cnc(F)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: HLVYIJDTFAOXAB-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG cells harbouring SEAP reporter gene assessed as activation of cGAS-STING signaling pathway incubated for 24 hrs by QUANTI-Blue reagent based analysis
Measurement: EC50 = 14150 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.29, ALogP 1.87, HBA 6, HBD 2, PSA 110, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cc(CN2CCOCC2)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: OGBIDZLQWUZWKR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of NSD3 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 673.88, ALogP 5.27, HBA 8, HBD 3, PSA 116, QED 0.18
Compound (SMILES): Cn1c(=O)c2c(ncn2CCC(=O)NNC(=O)c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)n(C)c1=O
InChIKey: MCRYHLVCWMBOMQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 623.58, ALogP 1.38, HBA 13, HBD 2, PSA 168.67, QED 0.22
Compound (SMILES): CCNc1cc(C#Cc2ccc(OC3CCN(C(=O)N(C)C)CC3)cc2)ccn1
InChIKey: WURMOCOMRIDARO-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01970
Assay: Binding affinity to human PLCB3 using Nuvisan Phospholipase C panel (PLCB3)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.5, ALogP 3.44, HBA 4, HBD 1, PSA 57.7, QED 0.81
Compound (SMILES): Cc1c(C#Cc2nc(C(N)=O)n(-c3cccnc3)c2C)ccnc1Cl
InChIKey: STQKUEFQEVDNLU-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1Z3
Assay: Inhibition of human HCN3 in HCN3 overexpressing HEK293 cells (tetracycline inducible) using Automated patch clamp after a single hyperpolarizing pulse -100 mV (HCN3)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 351.8, ALogP 2.43, HBA 5, HBD 1, PSA 86.69, QED 0.57
Compound (SMILES): C=CC(=O)Nc1ccc(-n2nc(C(F)F)cc2-c2cnc(NC(=O)C(C)C)s2)cc1
InChIKey: YOOKRVNCYQFKCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 32B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY57
Assay: Binding affinity to human STK32B in HEK293 cells using NanoBRET Target Engagement (STK32B)
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 431.47, ALogP 4.65, HBA 6, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): CCNc1cc(C#Cc2ccc(OC3CCN(C(N)=O)CC3)cc2)ccn1
InChIKey: HRGRJDHSOFOGNO-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Binding affinity to human PLA2G5 using SPR (PLA2G5) ( in presence of 10mM Ca2+, pH 4.5)
Measurement: Kd = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 364.45, ALogP 2.84, HBA 4, HBD 2, PSA 80.48, QED 0.82
Compound (SMILES): CN(C)c1ccc(O)c2c1CC1CC3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O.Cl
InChIKey: GLMUAFMGXXHGLU-CGZJLBCRSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.48, ALogP 0.19, HBA 9, HBD 5, PSA 164.63, QED 0.4
Compound (SMILES): C=CCN1C(=O)/C(=N/Nc2ccccc2O)c2ccccc21
InChIKey: AWQSKLYWVWEYKB-KNTRCKAVSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 293.33, ALogP 2.74, HBA 4, HBD 2, PSA 64.93, QED 0.52
Compound (SMILES): CC(O)COC[C@H]1O[C@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@@H]7[C@@H](O)[C@H](O)[C@H](O[C@H]8[C@@H](O)[C@H](O)[C@@H](O[C@@H]1[C@@H](O)[C@@H]2O)O[C@@H]8COCC(C)O)O[C@@H]7COCC(C)O)O[C@@H]6COCC(C)O)O[C@@H]5COCC(C)O)O[C@@H]4COCC(C)O)O[C@@H]3COCC(C)O
InChIKey: ODLHGICHYURWBS-PAGQWPRBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The inhibitory activity of panobinostat dissolved in DMSO and that of the HP-β-CD panobinostat adduct (prepared as described in Example 1) were compared against HDAC types 1-11. Both were tested in singlicate 10-dose IC50 mode with 3-fold serial dilution starting at 10 μM against 11 HDACs.
Measurement: IC50 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 1541.55
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCS(C)(=O)=O
InChIKey: CJXHOHJDCJCNHI-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of rabbit plasma by ecarin reagent based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 592.12, ALogP 1.5, HBA 9, HBD 2, PSA 156.02, QED 0.37
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: MSQDCBLMCCHPQS-GOSISDBHSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes preincubated for 30 mins followed by NADPH addition
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.45, ALogP 2.42, HBA 8, HBD 1, PSA 85.9, QED 0.73
Compound (SMILES): Cc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc(C)c1-n1cccc(CCN[C@H]2CC[C@H](O)CC2)c1=O
InChIKey: GECMZHHEDPUNDQ-XWGVYQGASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of rabbit plasma by RVV reagent based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 599.15, ALogP 4.36, HBA 8, HBD 3, PSA 112.9, QED 0.34
Compound (SMILES): C#Cc1cc(NC(=O)c2ccc(-n3cnc(F)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: HLVYIJDTFAOXAB-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual KO-STING cells harbouring SEAP reporter gene assessed as activation of cGAS-STING signaling pathway incubated for 24 hrs by QUANTI-Blue reagent based analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.29, ALogP 1.87, HBA 6, HBD 2, PSA 110, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cc(CN2CCOCC2)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: OGBIDZLQWUZWKR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 673.88, ALogP 5.27, HBA 8, HBD 3, PSA 116, QED 0.18
Compound (SMILES): Cn1c(=O)c2c(ncn2CCC(=O)NNC(=O)c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)n(C)c1=O
InChIKey: MCRYHLVCWMBOMQ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 623.58, ALogP 1.38, HBA 13, HBD 2, PSA 168.67, QED 0.22
Compound (SMILES): CCNc1cc(C#Cc2ccc(OC3CCN(C(=O)N(C)C)CC3)cc2)ccn1
InChIKey: WURMOCOMRIDARO-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51178
Assay: Binding affinity to human PLCD1  using Nuvisan Phospholipase C panel (PLCD1)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.5, ALogP 3.44, HBA 4, HBD 1, PSA 57.7, QED 0.81
Compound (SMILES): Cc1c(C#Cc2nc(C(N)=O)n(-c3cccnc3)c2C)ccnc1Cl
InChIKey: STQKUEFQEVDNLU-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 in HCN4 overexpressing HEK293 cells (tetracycline inducible) using Automated patch clamp after a single hyperpolarizing pulse -100 mV (HCN4)
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 351.8, ALogP 2.43, HBA 5, HBD 1, PSA 86.69, QED 0.57
Compound (SMILES): C=CC(=O)Nc1ccc(-n2nc(C(F)F)cc2-c2cnc(NC(=O)C(C)C)s2)cc1
InChIKey: YOOKRVNCYQFKCT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to human SRC in HEK293 cells using NanoBRET Target Engagement (SRC)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.47, ALogP 4.65, HBA 6, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): CCNc1cc(C#Cc2ccc(OC3CCN(C(N)=O)CC3)cc2)ccn1
InChIKey: HRGRJDHSOFOGNO-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human PLA2G5 in THP-1 cells (human monocytic cell line), human recombinant protein using Cellular PLA2G5 assay (THP-1 cells) ( Substrate:  Bis-BODIPY® FL C11-PC)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 364.45, ALogP 2.84, HBA 4, HBD 2, PSA 80.48, QED 0.82
Compound (SMILES): CN(C)c1ccc(O)c2c1CC1CC3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O.Cl
InChIKey: GLMUAFMGXXHGLU-CGZJLBCRSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 25622 nM (pChEMBL 4.590000152587891)
Descriptors: MW 457.48, ALogP 0.19, HBA 9, HBD 5, PSA 164.63, QED 0.4
Compound (SMILES): C=CCN1C(=O)/C(=N/Nc2ccccc2O)c2ccccc21
InChIKey: AWQSKLYWVWEYKB-KNTRCKAVSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 293.33, ALogP 2.74, HBA 4, HBD 2, PSA 64.93, QED 0.52
Compound (SMILES): CC(O)COC[C@H]1O[C@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@@H]7[C@@H](O)[C@H](O)[C@H](O[C@H]8[C@@H](O)[C@H](O)[C@@H](O[C@@H]1[C@@H](O)[C@@H]2O)O[C@@H]8COCC(C)O)O[C@@H]7COCC(C)O)O[C@@H]6COCC(C)O)O[C@@H]5COCC(C)O)O[C@@H]4COCC(C)O)O[C@@H]3COCC(C)O
InChIKey: ODLHGICHYURWBS-PAGQWPRBSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Enzyme Assay: The inhibitory activity of panobinostat dissolved in DMSO and that of the HP-β-CD panobinostat adduct (prepared as described in Example 1) were compared against HDAC types 1-11. Both were tested in singlicate 10-dose IC50 mode with 3-fold serial dilution starting at 10 μM against 11 HDACs.
Measurement: IC50 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1541.55
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCS(C)(=O)=O
InChIKey: CJXHOHJDCJCNHI-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of rabbit plasma by RVV reagent based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 592.12, ALogP 1.5, HBA 9, HBD 2, PSA 156.02, QED 0.37
Compound (SMILES): CCC1CN2CCNCc3ccc(C(=O)NC)c1c32
InChIKey: WSNSTMZOVLUJCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.35, ALogP 1.46, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: MSQDCBLMCCHPQS-GOSISDBHSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes preincubated for 30 mins followed by NADPH addition
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.45, ALogP 2.42, HBA 8, HBD 1, PSA 85.9, QED 0.73
Compound (SMILES): Cc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc(C)c1-n1cccc(CCN[C@H]2CC[C@H](O)CC2)c1=O
InChIKey: GECMZHHEDPUNDQ-XWGVYQGASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of minipig plasma by ecarin reagent based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 599.15, ALogP 4.36, HBA 8, HBD 3, PSA 112.9, QED 0.34
Compound (SMILES): C#Cc1cc(NC(=O)c2ccc(-n3cnc(F)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: HLVYIJDTFAOXAB-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG-KO-STING cells harbouring SEAP reporter gene assessed as activation of cGAS-STING signaling pathway incubated for 24 hrs by QUANTI-Blue reagent based analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.29, ALogP 1.87, HBA 6, HBD 2, PSA 110, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cc(CN2CCOCC2)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: OGBIDZLQWUZWKR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 673.88, ALogP 5.27, HBA 8, HBD 3, PSA 116, QED 0.18
Compound (SMILES): Cn1c(=O)c2c(ncn2CCC(=O)NNC(=O)c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)n(C)c1=O
InChIKey: MCRYHLVCWMBOMQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 623.58, ALogP 1.38, HBA 13, HBD 2, PSA 168.67, QED 0.22
Compound (SMILES): CCNc1cc(C#Cc2ccc(OC3CCN(C(=O)N(C)C)CC3)cc2)ccn1
InChIKey: WURMOCOMRIDARO-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: Binding affinity to human PLCG1 using Nuvisan Phospholipase C panel (PLCG1)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.5, ALogP 3.44, HBA 4, HBD 1, PSA 57.7, QED 0.81
Compound (SMILES): CCNc1cc(C#Cc2ccc(OC3CCN(C(N)=O)CC3)cc2)ccn1
InChIKey: HRGRJDHSOFOGNO-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human PLA2G4A in recombinant human protein using Biochemical human PLA2G4A assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 364.45, ALogP 2.84, HBA 4, HBD 2, PSA 80.48, QED 0.82
Compound (SMILES): CN(C)c1ccc(O)c2c1CC1CC3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O.Cl
InChIKey: GLMUAFMGXXHGLU-CGZJLBCRSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  6139 nM (pChEMBL 5.211999893188477)
Descriptors: MW 457.48, ALogP 0.19, HBA 9, HBD 5, PSA 164.63, QED 0.4
Compound (SMILES): C=CCN1C(=O)/C(=N/Nc2ccccc2O)c2ccccc21
InChIKey: AWQSKLYWVWEYKB-KNTRCKAVSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8151 nM (pChEMBL 5.090000152587891)
Descriptors: MW 293.33, ALogP 2.74, HBA 4, HBD 2, PSA 64.93, QED 0.52
Compound (SMILES): CC(O)COC[C@H]1O[C@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@@H]7[C@@H](O)[C@H](O)[C@H](O[C@H]8[C@@H](O)[C@H](O)[C@@H](O[C@@H]1[C@@H](O)[C@@H]2O)O[C@@H]8COCC(C)O)O[C@@H]7COCC(C)O)O[C@@H]6COCC(C)O)O[C@@H]5COCC(C)O)O[C@@H]4COCC(C)O)O[C@@H]3COCC(C)O
InChIKey: ODLHGICHYURWBS-PAGQWPRBSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Enzyme Assay: The inhibitory activity of panobinostat dissolved in DMSO and that of the HP-β-CD panobinostat adduct (prepared as described in Example 1) were compared against HDAC types 1-11. Both were tested in singlicate 10-dose IC50 mode with 3-fold serial dilution starting at 10 μM against 11 HDACs.
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 1541.55
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCS(C)(=O)=O
InChIKey: CJXHOHJDCJCNHI-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of minipig plasma by ecarin reagent based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 592.12, ALogP 1.5, HBA 9, HBD 2, PSA 156.02, QED 0.37
Compound (SMILES): CCC1CN2CCNCc3ccc(C(=O)NC)c1c32
InChIKey: WSNSTMZOVLUJCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 259.35, ALogP 1.46, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: MSQDCBLMCCHPQS-GOSISDBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes preincubated for 30 mins followed by NADPH addition
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.45, ALogP 2.42, HBA 8, HBD 1, PSA 85.9, QED 0.73
Compound (SMILES): Cc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc(C)c1-n1cccc(CCN[C@H]2CC[C@H](O)CC2)c1=O
InChIKey: GECMZHHEDPUNDQ-XWGVYQGASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of minipig plasma by RVV reagent based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 599.15, ALogP 4.36, HBA 8, HBD 3, PSA 112.9, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(ncn2CCC(=O)NNC(=O)c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)n(C)c1=O
InChIKey: MCRYHLVCWMBOMQ-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of PDE6C (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 623.58, ALogP 1.38, HBA 13, HBD 2, PSA 168.67, QED 0.22
Compound (SMILES): CCNc1cc(C#Cc2ccc(OC3CCN(C(=O)N(C)C)CC3)cc2)ccn1
InChIKey: WURMOCOMRIDARO-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase zeta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YW0
Assay: Binding affinity to human PLCZ1 using Nuvisan Phospholipase C panel (PLCZ1)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.5, ALogP 3.44, HBA 4, HBD 1, PSA 57.7, QED 0.81
Compound (SMILES): CCNc1cc(C#Cc2ccc(OC3CCN(C(N)=O)CC3)cc2)ccn1
InChIKey: HRGRJDHSOFOGNO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human PLA2G7 in recombinant human protein using Biochemical human PLA2G7 assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 364.45, ALogP 2.84, HBA 4, HBD 2, PSA 80.48, QED 0.82
Compound (SMILES): CN(C)c1ccc(O)c2c1CC1CC3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O.Cl
InChIKey: GLMUAFMGXXHGLU-CGZJLBCRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 457.48, ALogP 0.19, HBA 9, HBD 5, PSA 164.63, QED 0.4
Compound (SMILES): CC(O)COC[C@H]1O[C@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@@H]7[C@@H](O)[C@H](O)[C@H](O[C@H]8[C@@H](O)[C@H](O)[C@@H](O[C@@H]1[C@@H](O)[C@@H]2O)O[C@@H]8COCC(C)O)O[C@@H]7COCC(C)O)O[C@@H]6COCC(C)O)O[C@@H]5COCC(C)O)O[C@@H]4COCC(C)O)O[C@@H]3COCC(C)O
InChIKey: ODLHGICHYURWBS-PAGQWPRBSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Enzyme Assay: The inhibitory activity of panobinostat dissolved in DMSO and that of the HP-β-CD panobinostat adduct (prepared as described in Example 1) were compared against HDAC types 1-11. Both were tested in singlicate 10-dose IC50 mode with 3-fold serial dilution starting at 10 μM against 11 HDACs.
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1541.55
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCS(C)(=O)=O
InChIKey: CJXHOHJDCJCNHI-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of minipig plasma by RVV reagent based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 592.12, ALogP 1.5, HBA 9, HBD 2, PSA 156.02, QED 0.37
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: MSQDCBLMCCHPQS-GOSISDBHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes preincubated for 30 mins followed by NADPH addition
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.45, ALogP 2.42, HBA 8, HBD 1, PSA 85.9, QED 0.73
Compound (SMILES): Cc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc(C)c1-n1cccc(CCN[C@H]2CC[C@H](O)CC2)c1=O
InChIKey: GECMZHHEDPUNDQ-XWGVYQGASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor IIa generation in human plasma
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 599.15, ALogP 4.36, HBA 8, HBD 3, PSA 112.9, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(ncn2CCC(=O)NNC(=O)c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)n(C)c1=O
InChIKey: MCRYHLVCWMBOMQ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 = 15102 nM (pChEMBL 4.820000171661377)
Descriptors: MW 623.58, ALogP 1.38, HBA 13, HBD 2, PSA 168.67, QED 0.22
Compound (SMILES): CCNc1cc(C#Cc2ccc(OC3CCN(C(N)=O)CC3)cc2)ccn1
InChIKey: HRGRJDHSOFOGNO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human PLA2G2A in recombinant human protein using Biochemical human PLA2G2A assay
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 364.45, ALogP 2.84, HBA 4, HBD 2, PSA 80.48, QED 0.82
Compound (SMILES): CN(C)c1ccc(O)c2c1CC1CC3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O.Cl
InChIKey: GLMUAFMGXXHGLU-CGZJLBCRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.48, ALogP 0.19, HBA 9, HBD 5, PSA 164.63, QED 0.4
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCS(C)(=O)=O
InChIKey: CJXHOHJDCJCNHI-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor IIa generation in human plasma using Z-Gly-Gly-Arg-AMC as substrate preincubated for 5 mins followed by calcium chloride addition measured for 120 mins by PPP reagent based fluorometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 592.12, ALogP 1.5, HBA 9, HBD 2, PSA 156.02, QED 0.37
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: MSQDCBLMCCHPQS-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes preincubated for 30 mins followed by NADPH addition
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.45, ALogP 2.42, HBA 8, HBD 1, PSA 85.9, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(ncn2CCC(=O)NNC(=O)c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)n(C)c1=O
InChIKey: MCRYHLVCWMBOMQ-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A (unknown origin)
Measurement: IC50 = 1716 nM (pChEMBL 5.760000228881836)
Descriptors: MW 623.58, ALogP 1.38, HBA 13, HBD 2, PSA 168.67, QED 0.22
Compound (SMILES): CCNc1cc(C#Cc2ccc(OC3CCN(C(N)=O)CC3)cc2)ccn1
InChIKey: HRGRJDHSOFOGNO-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human PLA2G10 in recombinant human protein using Biochemical human PLA2G10 assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 364.45, ALogP 2.84, HBA 4, HBD 2, PSA 80.48, QED 0.82
Compound (SMILES): CN(C)c1ccc(O)c2c1CC1CC3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O.Cl
InChIKey: GLMUAFMGXXHGLU-CGZJLBCRSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.48, ALogP 0.19, HBA 9, HBD 5, PSA 164.63, QED 0.4
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: MSQDCBLMCCHPQS-GOSISDBHSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes preincubated for 30 mins followed by NADPH addition
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.45, ALogP 2.42, HBA 8, HBD 1, PSA 85.9, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(ncn2CCC(=O)NNC(=O)c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)n(C)c1=O
InChIKey: MCRYHLVCWMBOMQ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 623.58, ALogP 1.38, HBA 13, HBD 2, PSA 168.67, QED 0.22
Compound (SMILES): CCNc1cc(C#Cc2ccc(OC3CCN(C(N)=O)CC3)cc2)ccn1
InChIKey: HRGRJDHSOFOGNO-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01970
Assay: Binding affinity to human PLCB3 using Nuvisan Phospholipase C panel (PLCB3)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.45, ALogP 2.84, HBA 4, HBD 2, PSA 80.48, QED 0.82
Compound (SMILES): CN(C)c1ccc(O)c2c1CC1CC3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O.Cl
InChIKey: GLMUAFMGXXHGLU-CGZJLBCRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.48, ALogP 0.19, HBA 9, HBD 5, PSA 164.63, QED 0.4
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: MSQDCBLMCCHPQS-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins followed by NADPH addition
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.45, ALogP 2.42, HBA 8, HBD 1, PSA 85.9, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(ncn2CCC(=O)NNC(=O)c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)n(C)c1=O
InChIKey: MCRYHLVCWMBOMQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 1124 nM (pChEMBL 5.949999809265137)
Descriptors: MW 623.58, ALogP 1.38, HBA 13, HBD 2, PSA 168.67, QED 0.22
Compound (SMILES): CCNc1cc(C#Cc2ccc(OC3CCN(C(N)=O)CC3)cc2)ccn1
InChIKey: HRGRJDHSOFOGNO-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51178
Assay: Binding affinity to human PLCD1  using Nuvisan Phospholipase C panel (PLCD1)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.45, ALogP 2.84, HBA 4, HBD 2, PSA 80.48, QED 0.82
Compound (SMILES): CN(C)c1ccc(O)c2c1CC1CC3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O.Cl
InChIKey: GLMUAFMGXXHGLU-CGZJLBCRSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 457.48, ALogP 0.19, HBA 9, HBD 5, PSA 164.63, QED 0.4
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: MSQDCBLMCCHPQS-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins in presence of NADPH
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.45, ALogP 2.42, HBA 8, HBD 1, PSA 85.9, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(ncn2CCC(=O)NNC(=O)c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)n(C)c1=O
InChIKey: MCRYHLVCWMBOMQ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 623.58, ALogP 1.38, HBA 13, HBD 2, PSA 168.67, QED 0.22
Compound (SMILES): CCNc1cc(C#Cc2ccc(OC3CCN(C(N)=O)CC3)cc2)ccn1
InChIKey: HRGRJDHSOFOGNO-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: Binding affinity to human PLCG1 using Nuvisan Phospholipase C panel (PLCG1)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.45, ALogP 2.84, HBA 4, HBD 2, PSA 80.48, QED 0.82
Compound (SMILES): CN(C)c1ccc(O)c2c1CC1CC3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O.Cl
InChIKey: GLMUAFMGXXHGLU-CGZJLBCRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 457.48, ALogP 0.19, HBA 9, HBD 5, PSA 164.63, QED 0.4
Compound (SMILES): CCNc1cc(C#Cc2ccc(OC3CCN(C(N)=O)CC3)cc2)ccn1
InChIKey: HRGRJDHSOFOGNO-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase zeta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YW0
Assay: Binding affinity to human PLCZ1 using Nuvisan Phospholipase C panel (PLCZ1)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.45, ALogP 2.84, HBA 4, HBD 2, PSA 80.48, QED 0.82
Compound (SMILES): CN(C)c1ccc(O)c2c1CC1CC3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O.Cl
InChIKey: GLMUAFMGXXHGLU-CGZJLBCRSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 457.48, ALogP 0.19, HBA 9, HBD 5, PSA 164.63, QED 0.4
Compound (SMILES): CN(C)c1ccc(O)c2c1CC1CC3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O.Cl
InChIKey: GLMUAFMGXXHGLU-CGZJLBCRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 457.48, ALogP 0.19, HBA 9, HBD 5, PSA 164.63, QED 0.4
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1
InChIKey: SJBGRCUBXMCCIC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 462.53, ALogP 5.55, HBA 4, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(NC(=O)Nc3cc(-c4ccc(F)cc4OC(C)C)ccn3)cc2)CC1
InChIKey: TVJIGTBKRWSQHI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 519.58, ALogP 4.62, HBA 5, HBD 2, PSA 103.87, QED 0.49
Compound (SMILES): COc1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1cnc(OC(C)C)c(F)c1
InChIKey: WWTNVLQZIANGAC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 439.51, ALogP 2.31, HBA 8, HBD 1, PSA 106.54, QED 0.7
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCN3CCCC3)cc2Cl)cccc1-c1cccc(OCCCCCN2CCC(O)C2)c1
InChIKey: INRKWASPMQUORG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 164.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 737.38, ALogP 8.15, HBA 8, HBD 2, PSA 90.22, QED 0.09
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(OCCCCCN2CCC(O)C2)c1
InChIKey: NRHRNVOTGGBUDG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 684.28, ALogP 7.04, HBA 8, HBD 3, PSA 107.21, QED 0.1
Compound (SMILES): Cc1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cn(C(C)C)c1=O
InChIKey: OFUNEIPUYOFZFS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 423.51, ALogP 2.17, HBA 7, HBD 1, PSA 97.19, QED 0.79
Compound (SMILES): CC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C(C)C)CC3)ncc2F)cc(F)c1=O
InChIKey: GNNDMTRFOVNPKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 455.53, ALogP 2.78, HBA 7, HBD 1, PSA 97.19, QED 0.72
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)Nc1cc(-c2ccc(F)cc2OCC2CCCCC2)ccn1
InChIKey: YZUQMQAGNGCMFC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 88.11 nM (pChEMBL 7.050000190734863)
Descriptors: MW 532.62, ALogP 5.96, HBA 5, HBD 2, PSA 92.79, QED 0.39
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1ccc(OCCOCCN2CCC(O)C2)cc1
InChIKey: DBURCMXUKJMOGJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 161.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 686.25, ALogP 5.89, HBA 9, HBD 3, PSA 116.44, QED 0.11
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(OCCOCCN2CCCC2)c1
InChIKey: QQVQSBVTDMSJLH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 670.25, ALogP 6.92, HBA 8, HBD 2, PSA 96.21, QED 0.11
Compound (SMILES): Cn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc(F)c1=O
InChIKey: CAXBXKYGOFJRDO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 399.42, ALogP 0.96, HBA 7, HBD 1, PSA 97.19, QED 0.82
Compound (SMILES): COCCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3ccc(=O)n(C(C)C)c3)n2)CC1
InChIKey: ORYQNNPDHUQJTJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.54, ALogP 1.88, HBA 8, HBD 1, PSA 106.42, QED 0.65
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)Nc1cc(-c2ccccc2F)ccn1
InChIKey: ICJAZTCSNHFOMJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 420.44, ALogP 4, HBA 4, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1
InChIKey: UOKZZXSYTPYDQD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 478.52, ALogP 4.79, HBA 5, HBD 2, PSA 92.79, QED 0.53
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(OCCCCCN2CCCC2)c1
InChIKey: GBDLMGJAKNULBN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 668.28, ALogP 8.07, HBA 7, HBD 2, PSA 86.98, QED 0.1
Compound (SMILES): CCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)CCOC)CC3)ncc2F)cc(F)c1=O
InChIKey: LWOOFOGLLDUHOX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.56, ALogP 2.41, HBA 8, HBD 1, PSA 106.42, QED 0.58
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)Nc1cc(-c2cc(F)c(F)c(F)c2)ccn1
InChIKey: KXNHORXPHAWOHZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 456.42, ALogP 4.28, HBA 4, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(OCCCCCCCN2CCC(O)C2)c1
InChIKey: QMUUVNOVDNUAFF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 712.33, ALogP 7.82, HBA 8, HBD 3, PSA 107.21, QED 0.08
Compound (SMILES): CC(C)n1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc(F)c1=O
InChIKey: RKHWNORSXIRCFS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 427.48, ALogP 2, HBA 7, HBD 1, PSA 97.19, QED 0.78
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCCCN3CCCC3)cc2Cl)cccc1-c1cccc(OCCCCCN2CCC(O)C2)c1
InChIKey: SWJLCIKFFPDKTE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 147.8 nM (pChEMBL 6.829999923706055)
Descriptors: MW 765.44, ALogP 8.93, HBA 8, HBD 2, PSA 90.22, QED 0.08
Compound (SMILES): CCN(CC)CCCCCOc1cccc(-c2cccc(COc3cc(OCc4cccc(C#N)c4)c(CNCCO)cc3Cl)c2C)c1
InChIKey: RPHHUVKTUSNEQM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 101.9 nM (pChEMBL 6.989999771118164)
Descriptors: MW 670.29, ALogP 8.32, HBA 7, HBD 2, PSA 86.98, QED 0.09
Compound (SMILES): CC(C)Oc1ncc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc1C(=O)O
InChIKey: VMTKIFPWXUYCIW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 453.5, ALogP 2, HBA 8, HBD 2, PSA 134.61, QED 0.65
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCCCN2CCC(O)C2)c1
InChIKey: SFDHNNUNCYAGIV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 726.31, ALogP 7.91, HBA 8, HBD 3, PSA 124.28, QED 0.09
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCC(O)C3)cc2Cl)cccc1-c1cccc(OCCCCCN2CCC(O)C2)c1
InChIKey: RDBCGPAGKIPJOK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 169.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 710.31, ALogP 7.53, HBA 8, HBD 2, PSA 98.42, QED 0.12
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)Nc1cc(-c2ccc(Cl)cc2F)ccn1
InChIKey: VVDYRVNNHDHFOI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 454.89, ALogP 4.66, HBA 4, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(OCCOCCN2CCC(O)C2)c1
InChIKey: NXKSKHKWKCOEGY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 686.25, ALogP 5.89, HBA 9, HBD 3, PSA 116.44, QED 0.11
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCN(C)CC3)c2)c1
InChIKey: GSLHDZCTAHKMDW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 6.51 nM (pChEMBL 8.1899995803833)
Descriptors: MW 491.57, ALogP 4.71, HBA 5, HBD 2, PSA 86.8, QED 0.52
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1ccc(Br)cc1-2
InChIKey: PHEYYQSBUVZSOJ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Binding affinity to rat GABRA5,GABRB3,GABRG2 in recombinant rat GABAA subtypes expressed in HEK293 cells using [3H]flumazenil competition displacement assay (rat GABRA5) old assay type
Measurement: Ki > 3160 nM (pChEMBL 5.5)
Descriptors: MW 316.16, ALogP 2.56, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): COc1cc(C(=O)NC[C@@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)nnc12
InChIKey: XMOSIGSMKGYOBC-HHHXNRCGSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of Human respiratory syncytial virus RSV L,RSV P in Recombinant RSV L+P complex using Biotinylated primer extension Flashplate enzymatic assay ( Inhibition of RNA synthesis activity  )
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 576.52, ALogP 4.69, HBA 7, HBD 3, PSA 117.46, QED 0.27