lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3cccc(CNC(=O)c4cccn4C)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: FHWAEJRHPVQMKO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-pyrazol-4-yl)-6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-1H-indole-2-carbonyl)sulfamoyl)furan-2-carboxylic acid from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 775.76, ALogP 7.51, HBA 8, HBD 3, PSA 140.11, QED 0.11
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3cccc(CNC(=O)c4ccoc4)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: LCLPIOHJGZKBQV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-pyrazol-4-yl)-6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-1H-indole-2-carbonyl)sulfamoyl)furan-2-carboxylic acid from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 762.72, ALogP 7.76, HBA 8, HBD 3, PSA 148.32, QED 0.11
Compound (SMILES): CC(=O)NCc1cccc(S(=O)(=O)NC(=O)c2[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc3c2CCCOc2cc(C)c(Cl)c(C)c2)c1
InChIKey: LQKRTTLTEQKXRW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-pyrazol-4-yl)-6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-1H-indole-2-carbonyl)sulfamoyl)furan-2-carboxylic acid from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA assay
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 710.68, ALogP 6.88, HBA 7, HBD 3, PSA 135.18, QED 0.13
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3cccc(CNC(=O)C(C)C)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: GZKGTLYHWUBJEK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-pyrazol-4-yl)-6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-1H-indole-2-carbonyl)sulfamoyl)furan-2-carboxylic acid from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 738.74, ALogP 7.51, HBA 7, HBD 3, PSA 135.18, QED 0.11
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3cccc(CNC(=O)CC(C)C)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: DDQBTVMWOYEMLA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-pyrazol-4-yl)-6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-1H-indole-2-carbonyl)sulfamoyl)furan-2-carboxylic acid from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 752.76, ALogP 7.9, HBA 7, HBD 3, PSA 135.18, QED 0.1
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccc(C(=O)NCc4ccccc4)o3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: NMFCQGOCMLIFDA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-pyrazol-4-yl)-6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-1H-indole-2-carbonyl)sulfamoyl)furan-2-carboxylic acid from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 762.72, ALogP 7.76, HBA 8, HBD 3, PSA 148.32, QED 0.11
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccc(C(=O)NCc4ccncc4)o3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: XUOWHTUFGDRCCK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-pyrazol-4-yl)-6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-1H-indole-2-carbonyl)sulfamoyl)furan-2-carboxylic acid from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 763.7, ALogP 7.16, HBA 9, HBD 3, PSA 161.21, QED 0.11
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccnc(NCCC(C)C)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: VNLUUSGOJIHLES-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-pyrazol-4-yl)-6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-1H-indole-2-carbonyl)sulfamoyl)furan-2-carboxylic acid from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 725.74, ALogP 8.09, HBA 8, HBD 3, PSA 131, QED 0.1
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccnc(NCCc4ccccc4)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: PLUDXXQQJHWPGO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-pyrazol-4-yl)-6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-1H-indole-2-carbonyl)sulfamoyl)furan-2-carboxylic acid from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 759.76, ALogP 8.29, HBA 8, HBD 3, PSA 131, QED 0.1
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccnc(N(C)CCc4ccccc4)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: BDFSISDMEYIABU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-pyrazol-4-yl)-6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-1H-indole-2-carbonyl)sulfamoyl)furan-2-carboxylic acid from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 773.79, ALogP 8.31, HBA 8, HBD 2, PSA 122.21, QED 0.11
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccnc(NC4Cc5ccccc5C4)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: VJULYCPFGCLEOF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-pyrazol-4-yl)-6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-1H-indole-2-carbonyl)sulfamoyl)furan-2-carboxylic acid from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 771.77, ALogP 8.21, HBA 8, HBD 3, PSA 131, QED 0.11
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(Br)c(S(=O)(=O)NCCO)c2)s1
InChIKey: RYCGEXLWAPGHHN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of histidine-tagged recombinant human full length PI3Kgamma expressed in insect cells preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 15 mins in presence of MgCl2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 434.34, ALogP 2.11, HBA 6, HBD 3, PSA 108.39, QED 0.65
Compound (SMILES): COc1ccc(-c2sc(NC(C)=O)nc2C)cc1S(=O)(=O)NCCO
InChIKey: GOHKFNRLRAIJSO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of histidine-tagged recombinant human full length PI3Kgamma expressed in insect cells preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 15 mins in presence of MgCl2
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 385.47, ALogP 1.36, HBA 7, HBD 3, PSA 117.62, QED 0.66
Compound (SMILES): Cc1nc(NC(=O)C(C)(C)C)sc1-c1ccc(Cl)c(S(=O)(=O)NCCO)c1
InChIKey: UTWQYDSXPBWHQY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of histidine-tagged recombinant human full length PI3Kgamma expressed in insect cells preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 15 mins in presence of MgCl2
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 431.97, ALogP 3.03, HBA 6, HBD 3, PSA 108.39, QED 0.65
Compound (SMILES): Cc1nc(NC(=O)C2CCCC2)sc1-c1ccc(Cl)c(S(=O)(=O)NCCO)c1
InChIKey: GKXNPIBYSLVVPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of histidine-tagged recombinant human full length PI3Kgamma expressed in insect cells preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 15 mins in presence of MgCl2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 443.98, ALogP 3.17, HBA 6, HBD 3, PSA 108.39, QED 0.61
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)Nc3ccc(O)cc3)c2)s1
InChIKey: SRAVGWPJMUEVII-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of histidine-tagged recombinant human full length PI3Kgamma expressed in insect cells preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 15 mins in presence of MgCl2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.93, ALogP 4.24, HBA 6, HBD 3, PSA 108.39, QED 0.52
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)Nc3ccc(F)cc3)c2)s1
InChIKey: NSZMXUXTPZEXIU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of histidine-tagged recombinant human full length PI3Kgamma expressed in insect cells preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 15 mins in presence of MgCl2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 439.92, ALogP 4.67, HBA 5, HBD 2, PSA 88.16, QED 0.6
Compound (SMILES): COc1ccc(-c2sc(NC(=O)C(C)(C)C)nc2C)cc1S(=O)(=O)NCCO
InChIKey: ZIAQCNNEFUFRMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of histidine-tagged recombinant human full length PI3Kgamma expressed in insect cells preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 15 mins in presence of MgCl2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.55, ALogP 2.38, HBA 7, HBD 3, PSA 117.62, QED 0.62
Compound (SMILES): COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1
InChIKey: KAXNDTMKFONXJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of histidine-tagged recombinant human full length PI3Kgamma expressed in insect cells preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 15 mins in presence of MgCl2
Measurement: IC50 = 1046 nM (pChEMBL 5.980000019073486)
Descriptors: MW 487.6, ALogP 4.76, HBA 7, HBD 3, PSA 117.62, QED 0.41
Compound (SMILES): COc1ccc(-c2sc(NC(=O)C(C)(C)C)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1
InChIKey: PLUYFBRIGUAKBR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of histidine-tagged recombinant human full length PI3Kgamma expressed in insect cells preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 15 mins in presence of MgCl2
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.59, ALogP 4.62, HBA 7, HBD 3, PSA 117.62, QED 0.45
Compound (SMILES): CN1Cc2cc(O)ccc2N(C)C1c1ccccc1
InChIKey: LFEVRAXGBSBRNX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.33, ALogP 2.97, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): CN1Cc2cc(O)ccc2N(C)C1c1ccc(Cl)cc1
InChIKey: DAJRFRZOXZIRPD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 288.78, ALogP 3.63, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): CN1Cc2cc(O)ccc2N(C)C1c1cccc(Cl)c1
InChIKey: SNZNPULZXJWTKB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 288.78, ALogP 3.63, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): CN1Cc2cc(O)ccc2N(C)C1c1ccccc1Cl
InChIKey: HLNXLOICSZGEJY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 288.78, ALogP 3.63, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): Cc1ccc(C2N(C)Cc3cc(O)ccc3N2C)cc1
InChIKey: JUFUSIPLWUVGNN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 268.36, ALogP 3.28, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): Cc1cccc(C2N(C)Cc3cc(O)ccc3N2C)c1
InChIKey: HOZFLEKVZVRHEP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 268.36, ALogP 3.28, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): Cc1ccccc1C1N(C)Cc2cc(O)ccc2N1C
InChIKey: JGNPRRKHYQKBKS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 92400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 268.36, ALogP 3.28, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): COc1ccc(C2N(C)Cc3cc(O)ccc3N2C)cc1
InChIKey: OSKRSHSETOXOBQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.36, ALogP 2.98, HBA 4, HBD 1, PSA 35.94, QED 0.92
Compound (SMILES): COc1cccc(C2N(C)Cc3cc(O)ccc3N2C)c1
InChIKey: LZMLZSIFIQDHKO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 284.36, ALogP 2.98, HBA 4, HBD 1, PSA 35.94, QED 0.92
Compound (SMILES): COc1ccccc1C1N(C)Cc2cc(O)ccc2N1C
InChIKey: VXFFOWOMDLBPGS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 2.98, HBA 4, HBD 1, PSA 35.94, QED 0.92
Compound (SMILES): CN1Cc2cc(O)ccc2N(C)C1c1ccc(F)cc1
InChIKey: JTWIQFYMXMWDSZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 58900 nM (pChEMBL 4.230000019073486)
Descriptors: MW 272.32, ALogP 3.11, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): CN1Cc2cc(O)ccc2N(C)C1c1ccc(C(F)(F)F)cc1
InChIKey: NHAMFIVNNIMRNF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 322.33, ALogP 3.99, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): CN1Cc2cc(O)ccc2N(C)C1c1ccncc1
InChIKey: OVWJOMXHLUFNTI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 255.32, ALogP 2.37, HBA 4, HBD 1, PSA 39.6, QED 0.85
Compound (SMILES): CN1Cc2cc(O)ccc2N(C)C1c1cccnc1
InChIKey: QNFZYGQNVRUCFO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 70700 nM (pChEMBL 4.150000095367432)
Descriptors: MW 255.32, ALogP 2.37, HBA 4, HBD 1, PSA 39.6, QED 0.85
Compound (SMILES): CN1Cc2cc(O)ccc2N(C)C1c1cccs1
InChIKey: DKTWWSUBNKHJLL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 63200 nM (pChEMBL 4.199999809265137)
Descriptors: MW 260.36, ALogP 3.03, HBA 4, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): CN1Cc2cc(O)ccc2N(C)C1c1cc[nH]c1
InChIKey: VCQQBALKFNTEFM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 243.31, ALogP 2.3, HBA 3, HBD 2, PSA 42.5, QED 0.81
Compound (SMILES): CN1Cc2cc(O)ccc2N(C)C1c1cccc2ccccc12
InChIKey: VOBATKILOCMTNF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 304.39, ALogP 4.13, HBA 3, HBD 1, PSA 26.71, QED 0.73
Compound (SMILES): CN1Cc2cc(O)ccc2N(C)C1c1ccc2ccccc2c1
InChIKey: XLIXDHIMVZFZLO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 304.39, ALogP 4.13, HBA 3, HBD 1, PSA 26.71, QED 0.73
Compound (SMILES): CN1Cc2cc(O)ccc2N(C)C1c1c(Cl)cccc1Cl
InChIKey: BMOGOJGTAVLCMW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 323.22, ALogP 4.28, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): CC(C)N1Cc2cc(O)ccc2N(C)C1c1ccccc1
InChIKey: KRNZIDZPBRRUJF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 55800 nM (pChEMBL 4.25)
Descriptors: MW 282.39, ALogP 3.75, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CCCN1Cc2cc(O)ccc2N(C)C1c1ccccc1
InChIKey: VLUQMRAVRAFVKP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 282.39, ALogP 3.75, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): CN1c2ccc(O)cc2CN(Cc2ccccc2)C1c1ccccc1
InChIKey: HLMXMLZTJSAWHE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 330.43, ALogP 4.54, HBA 3, HBD 1, PSA 26.71, QED 0.76
Compound (SMILES): Oc1ccc2nc(-c3ccccc3)ncc2c1
InChIKey: FBIFCFFECWRTPQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 98100 nM (pChEMBL 4.010000228881836)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1ccccc1)N2C
InChIKey: BSXKOKTVXBSLTC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 395.55, ALogP 5.33, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1ccc(Cl)cc1)N2C
InChIKey: YNMMIXXWCBSETH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 429.99, ALogP 5.98, HBA 4, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCOCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nn1)C(=O)O)C(=O)O
InChIKey: OZXNUTGMCCPZLB-ZEQRLZLVSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: PMSA Inhibition Assay: For IC50 measurements, inhibitors were dissolved in Reaction Buffer containing 40 μM NAAG to a final volume of 100 μL. Then, 25 μL of this solution was transferred to each of three wells in a microtiter plate, and 5 μL aliquots were serially diluted into 20 μL of solution containing 40 μM NAAG over 10 wells (5-fold dilutions). Inhibitor concentration therefore ranged over 6 orders of magnitude in these experiments. rhPSMA (20 ng/mL in Reaction Buffer, 20 μL, R&D Research) was then added to each well. The plate was incubated at room temperature for 15 min, and then heated to 95 °C. for 3 minutes. The plate was allowed to cool to room temperature, and glutamic acid levels were measured using a commercially available Amplex® − Red Glutamic Acid/Glutamate Oxidase Assay Kit (Invitrogen). Fluorescence intensities were measured using a Synergy 2 multiwell plate reader (Biotek), fitted with excitation and emission filters of 545 nm and 590 nm, respectively. Ki values were obtained from IC50 values using the Cheng-Prusoff equation, a substrate concentration of 20 μM, and a Km value of 0.925 μM.
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 742.7, ALogP 1.01, HBA 16, HBD 6, PSA 318.97, QED 0.04
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCOCCOCCOCCOCCOCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nn1)C(=O)O)C(=O)O
InChIKey: FYBZEJITZIQBMD-ACHIHNKUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [125I]23 from PSMA in human LNCAP cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 918.91, ALogP 1.08, HBA 20, HBD 6, PSA 355.89, QED 0.03
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCn1nnc(COCCOCCOCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1I)C(=O)O)C(=O)O
InChIKey: VXEQRAURWQBLEN-VXKWHMMOSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [125I]23 from PSMA in human LNCAP cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 868.59, ALogP 1.62, HBA 16, HBD 6, PSA 318.97, QED 0.03
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCn1nnc(COCCOCCOCCOCCOCCOCCOCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1I)C(=O)O)C(=O)O
InChIKey: RRAFXADSROTUBV-KYJUHHDHSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [125I]23 from PSMA in human LNCAP cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1044.8
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1nnc(COCCOCCOCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1I)C(=O)O)C(=O)O
InChIKey: AXLBEHCMWJLDFH-GOTSBHOMSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [125I]23 from PSMA in human LNCAP cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 925.64, ALogP 0.73, HBA 17, HBD 7, PSA 348.07, QED 0.02
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1nnc(COCCOCCOCCOCCOCCOCCOCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1I)C(=O)O)C(=O)O
InChIKey: RJLHRQBBWPLGBM-CONSDPRKSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [125I]23 from PSMA in human LNCAP cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1101.86
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1nnc(I)c1COCCOCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O)C(=O)O
InChIKey: JHCYAZAUHGAHDN-GOTSBHOMSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [125I]23 from PSMA in human LNCAP cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 925.64, ALogP 0.73, HBA 17, HBD 7, PSA 348.07, QED 0.02
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1nnc(I)c1COCCOCCOCCOCCOCCOCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O)C(=O)O
InChIKey: BJFUPJYNFUQEEJ-CONSDPRKSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [125I]23 from PSMA in human LNCAP cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1101.86
Compound (SMILES): NCc1c(I)nnn1CC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: AMTIHUMEZOADDV-UWVGGRQHSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [125I]23 from PSMA in human LNCAP cells
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 583.34, ALogP -1.3, HBA 9, HBD 7, PSA 238.86, QED 0.09
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1nnc(I)c1CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O)C(=O)O
InChIKey: BIDHXLBLEOPZCX-GJZGRUSLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [125I]23 from PSMA in human LNCAP cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 749.43, ALogP 0.67, HBA 13, HBD 7, PSA 311.15, QED 0.04
Compound (SMILES): Cc1c(Cc2c(Cl)cccc2Cl)nc(N(C)Cc2ccc(N3CCOCC3)cc2)[nH]c1=O
InChIKey: UBCUBPKNCZZRLM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 His-tagged p66/p51 reverse transcriptase expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)-oligo(dT) (12 to 18 bp) as template/primer incubated for 20 mins by scintillation counting method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 473.4, ALogP 4.45, HBA 5, HBD 1, PSA 61.46, QED 0.57
Compound (SMILES): COc1ccc(CN(C)c2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1
InChIKey: MRMQXYKAPMAYOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 His-tagged p66/p51 reverse transcriptase expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)-oligo(dT) (12 to 18 bp) as template/primer incubated for 20 mins by scintillation counting method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.32, ALogP 4.62, HBA 4, HBD 1, PSA 58.22, QED 0.63
Compound (SMILES): Cc1c(Cc2c(Cl)cccc2Cl)nc(N(C)Cc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIKey: SMIKEPVXNWPXRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 His-tagged p66/p51 reverse transcriptase expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)-oligo(dT) (12 to 18 bp) as template/primer incubated for 20 mins by scintillation counting method
Measurement: IC50 = 7.85 nM (pChEMBL 8.109999656677246)
Descriptors: MW 433.3, ALogP 4.52, HBA 5, HBD 1, PSA 92.13, QED 0.46
Compound (SMILES): COc1ccc(CN(C)c2nc(C(C)c3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1
InChIKey: YQBMOACVJAYNDW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 His-tagged p66/p51 reverse transcriptase expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)-oligo(dT) (12 to 18 bp) as template/primer incubated for 20 mins by scintillation counting method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.35, ALogP 5.18, HBA 4, HBD 1, PSA 58.22, QED 0.58
Compound (SMILES): COc1ccc(CN(C)c2nc(C(C)c3c(F)cccc3F)cc(=O)[nH]2)cc1
InChIKey: RIQUWHCAOAFLAX-UHFFFAOYSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Inhibition of HIV-1 Reverse transcriptase K103N mutant
Measurement: IC50 = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 385.41, ALogP 3.84, HBA 4, HBD 1, PSA 58.22, QED 0.7
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1[C@H]1CC[C@H](NC2CC2)CC1
InChIKey: SHEWZWKNEYRLAO-MXVIHJGJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 614.22, ALogP 6.16, HBA 10, HBD 3, PSA 123.06, QED 0.23
Compound (SMILES): CCN(CC)[C@H]1CC[C@@H](c2cc(OC3CC3)c(Nc3ncc(Cl)c(Nc4cn(C)nc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIKey: WSOBXSNTAZSKJF-SZPZYZBQSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 630.26, ALogP 6.75, HBA 10, HBD 2, PSA 114.27, QED 0.22
Compound (SMILES): CCN(CC)[C@H]1CC[C@H](c2cc(OC3CC3)c(Nc3ncc(Cl)c(Nc4cn(C)nc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIKey: WSOBXSNTAZSKJF-HZCBDIJESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 630.26, ALogP 6.75, HBA 10, HBD 2, PSA 114.27, QED 0.22
Compound (SMILES): CC(=O)N1CCN([C@H]2CC[C@H](c3cc(OC4CC4)c(Nc4ncc(Cl)c(Nc5cn(C)nc5S(=O)(=O)C(C)C)n4)cc3C)CC2)CC1
InChIKey: FNHUSQPNRSRGMK-RQNOJGIXSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 685.29, ALogP 5.57, HBA 11, HBD 2, PSA 134.58, QED 0.28
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1[C@H]1CC[C@H](NS(C)(=O)=O)CC1
InChIKey: PFLWFNPSIVNWBO-WGSAOQKQSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 652.24, ALogP 4.96, HBA 11, HBD 3, PSA 157.2, QED 0.26
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: UXZPRKAHCBPPDA-LYJCWSOSSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS/15 mg/ml HSA by luciferase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 628.94, ALogP 8.71, HBA 3, HBD 2, PSA 69.64, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(CC3CC3)c3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)c1
InChIKey: FPLCJDGOLNFWSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 511.59, ALogP 3.7, HBA 9, HBD 2, PSA 106.31, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(CC3CC3)c3cnc(Nc4ccc(N(C)C)nc4)nc32)c1
InChIKey: XFWTZWZGKYMNJC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 470.54, ALogP 3.32, HBA 9, HBD 2, PSA 109.97, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(CC3CC3)c3cnc(Nc4ccc(OC)nc4)nc32)c1
InChIKey: QGVMJZSWGFAHGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 457.49, ALogP 3.26, HBA 9, HBD 2, PSA 115.96, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(CCOC)c3cnc(Nc4ccc(OC)nc4)nc32)c1
InChIKey: YFGVERKFVKNOIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.48, ALogP 2.5, HBA 10, HBD 2, PSA 125.19, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C3CCOCC3)c3cnc(Nc4ccc(OC)nc4)nc32)c1
InChIKey: RDLKMVRGFAVLMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 487.52, ALogP 3.21, HBA 10, HBD 2, PSA 125.19, QED 0.38
Compound (SMILES): C=C(C)Cn1c(SCC(=O)c2cccs2)nc2sc3c(c2c1=O)CCCC3
InChIKey: XAKJIQPEGSCYIP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin) preincubated for 5 mins followed by cAMP addition measured after 15 mins by PDE-Glo phosphodiesterase assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 416.59, ALogP 4.95, HBA 7, HBD 0, PSA 51.96, QED 0.25
Compound (SMILES): CCCn1c(SCC(=O)c2cccs2)nc2sc3c(c2c1=O)CCCC3
InChIKey: FOHZWVAJKMDCRM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin) preincubated for 5 mins followed by cAMP addition measured after 15 mins by PDE-Glo phosphodiesterase assay
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 404.58, ALogP 4.78, HBA 7, HBD 0, PSA 51.96, QED 0.34
Compound (SMILES): O=C(CSc1nc2sccc2c(=O)n1C1CC1)c1ccccc1
InChIKey: QVXAEEGEUNULNF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin) preincubated for 5 mins followed by cAMP addition measured after 15 mins by PDE-Glo phosphodiesterase assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 342.45, ALogP 3.77, HBA 6, HBD 0, PSA 51.96, QED 0.4
Compound (SMILES): O=c1c2ccsc2nc(SCC(O)c2ccccc2)n1C1CC1
InChIKey: TWVAGGZMUAPOSH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin) preincubated for 5 mins followed by cAMP addition measured after 15 mins by PDE-Glo phosphodiesterase assay
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 344.46, ALogP 3.62, HBA 6, HBD 1, PSA 55.12, QED 0.57
Compound (SMILES): CCCS(=O)(=O)Nc1cc(C(C)(C)C)cc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)c1OC
InChIKey: FNRYKRVTECSVKK-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SR-B1 transiently expressed in human U2OS cells assessed as Dil-HDL uptake preincubated for 2 hrs followed by Dil-HDL addition measured after 2 hrs by FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 611.76, ALogP 4.83, HBA 8, HBD 2, PSA 123.27, QED 0.22
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(=O)(=O)CC(=O)O
InChIKey: QEGHYEXTTSCTDR-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SR-B1 transiently expressed in human U2OS cells assessed as Dil-HDL uptake preincubated for 2 hrs followed by Dil-HDL addition measured after 2 hrs by FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 627.72, ALogP 3.5, HBA 9, HBD 3, PSA 160.57, QED 0.2
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(=O)(=O)C[N+]12CCN(CC1)CC2.[Cl-]
InChIKey: PBJYTTMYXWFHQO-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SR-B1 transiently expressed in human U2OS cells assessed as Dil-HDL uptake preincubated for 2 hrs followed by Dil-HDL addition measured after 2 hrs by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 694.87, ALogP 3.52, HBA 9, HBD 2, PSA 126.51, QED 0.17
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(=O)(=O)CCCN(CCO)CCO
InChIKey: OFCBUOPABBUCIE-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SR-B1 transiently expressed in human U2OS cells assessed as Dil-HDL uptake preincubated for 2 hrs followed by Dil-HDL addition measured after 2 hrs by FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 714.88, ALogP 3.1, HBA 11, HBD 4, PSA 166.97, QED 0.11
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(=O)(=O)CCCN(CC(=O)O)CC(=O)O
InChIKey: GDNKEGLHGCLIOU-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SR-B1 transiently expressed in human U2OS cells assessed as Dil-HDL uptake preincubated for 2 hrs followed by Dil-HDL addition measured after 2 hrs by FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 742.85, ALogP 3.28, HBA 11, HBD 4, PSA 201.11, QED 0.11
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(=O)(=O)CCCNC(CO)(CO)CO
InChIKey: FCLNIIIXXITBCL-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SR-B1 transiently expressed in human U2OS cells assessed as Dil-HDL uptake preincubated for 2 hrs followed by Dil-HDL addition measured after 2 hrs by FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 730.88, ALogP 2.12, HBA 12, HBD 6, PSA 195.99, QED 0.06
Compound (SMILES): CC[N+](CC)(CC)CCCS(=O)(=O)Nc1cc(C(C)(C)C)cc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)c1OC.O=C([O-])C(F)(F)F
InChIKey: RVZXVPBZKOUMNZ-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SR-B1 transiently expressed in human U2OS cells assessed as Dil-HDL uptake preincubated for 2 hrs followed by Dil-HDL addition measured after 2 hrs by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 711.95, ALogP 5.69, HBA 8, HBD 2, PSA 123.27, QED 0.1
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(OCC[N+]3(C)CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O.O=C([O-])C(F)(F)F
InChIKey: ZESQDLOFJPYKET-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SR-B1 transiently expressed in human U2OS cells assessed as Dil-HDL uptake preincubated for 2 hrs followed by Dil-HDL addition measured after 2 hrs by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 598.74, ALogP 4.19, HBA 7, HBD 2, PSA 120.03, QED 0.2
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(OCCCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: LAAJOJSDMSEZAZ-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SR-B1 transiently expressed in human U2OS cells assessed as Dil-HDL uptake preincubated for 2 hrs followed by Dil-HDL addition measured after 2 hrs by FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 611.76, ALogP 4.83, HBA 8, HBD 2, PSA 123.27, QED 0.17
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(OCCNC(=O)CN)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: JHNZFRHHODDBIQ-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SR-B1 transiently expressed in human U2OS cells assessed as Dil-HDL uptake preincubated for 2 hrs followed by Dil-HDL addition measured after 2 hrs by FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 570.67, ALogP 2.79, HBA 8, HBD 4, PSA 165.92, QED 0.16
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(OCCNC(=O)CC(=O)O)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: OZJDWBGEXPTAJH-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SR-B1 transiently expressed in human U2OS cells assessed as Dil-HDL uptake preincubated for 2 hrs followed by Dil-HDL addition measured after 2 hrs by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 599.66, ALogP 3.31, HBA 8, HBD 4, PSA 177.2, QED 0.11
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(OCC[N+](C)(C)C)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O.O=C([O-])C(F)(F)F
InChIKey: NBZOVZUZNXOOCN-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SR-B1 transiently expressed in human U2OS cells assessed as Dil-HDL uptake preincubated for 2 hrs followed by Dil-HDL addition measured after 2 hrs by FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 556.71, ALogP 4.42, HBA 6, HBD 2, PSA 110.8, QED 0.22
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(OCCN(CC(=O)O)CC(=O)O)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: KPKQLGCKIABZDW-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SR-B1 transiently expressed in human U2OS cells assessed as Dil-HDL uptake preincubated for 2 hrs followed by Dil-HDL addition measured after 2 hrs by FLIPR assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 629.69, ALogP 3.19, HBA 9, HBD 4, PSA 188.64, QED 0.15