lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Brc1ccc2cc[nH]c2c1
InChIKey: MAWGHOPSCKCTPA-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Displacement of [3H]-TCDD from AhR in mouse Hepa1c1c7 cell cytosolic lysate by competitive binding assay
Measurement: IC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 196.05, ALogP 2.93, HBA 0, HBD 1, PSA 15.79, QED 0.67
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](C(F)F)C[C@H]2CS1
InChIKey: JPLGMHYUAWBTII-OXSLBIJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon Green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 334.34, ALogP 2.89, HBA 4, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](CF)C[C@H]2CS1
InChIKey: HUZWRILIHNBINL-HNXYLICVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon Green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 316.35, ALogP 2.6, HBA 4, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): COC[C@H]1CSC(N)=N[C@]1(C)c1ccc(F)cc1F
InChIKey: WRFZKUFJPBAFHG-SDBXPKJASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon Green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 286.35, ALogP 2.5, HBA 4, HBD 1, PSA 47.61, QED 0.93
Compound (SMILES): COC[C@@H]1CSC(N)=N[C@]1(C)c1ccc(F)cc1F
InChIKey: WRFZKUFJPBAFHG-OQPBUACISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon Green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 286.35, ALogP 2.5, HBA 4, HBD 1, PSA 47.61, QED 0.93
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)COC[C@H]2CS1
InChIKey: PKKALIJXXMXWQH-MADCSZMMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 270.3, ALogP 1.87, HBA 4, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)COCC[C@H]2CS1
InChIKey: CUNQNADGWRXYCV-SDBXPKJASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon Green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 284.33, ALogP 2.26, HBA 4, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIKey: OLZWOORXDWFBII-FZNYLWTLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon Green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 298.36, ALogP 2.65, HBA 4, HBD 1, PSA 47.61, QED 0.87
Compound (SMILES): COC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIKey: AVYXEHSYNNACNZ-ISOBSLSZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon Green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 328.38, ALogP 2.27, HBA 5, HBD 1, PSA 56.84, QED 0.92
Compound (SMILES): CC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIKey: LLMQRTLFGJQYQQ-ZSGNIPIJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon Green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 312.39, ALogP 3.04, HBA 4, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](C3CC3)C[C@H]2CS1
InChIKey: RHJJDGACVHKXNA-JJMVLAAESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon Green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 324.4, ALogP 3.04, HBA 4, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): CC(C)C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIKey: KSUADMBOPPDFIC-BNLOLNQZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon Green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 340.44, ALogP 3.67, HBA 4, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)NC(=O)CCc1cn2nn1)C(C)C
InChIKey: NYEKMUKTEVUDDH-PDKMNWOWSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of XIAP BIR2-3 (124 to 356 residues) C202A/C213G mutant (unknown origin) in human THP1 cells using fluoresceinated caspase-3 substrate by caspase-3 rescue assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 729.84, ALogP 0.59, HBA 10, HBD 6, PSA 216.75, QED 0.19
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn2nn1)C(C)C
InChIKey: KYRYMPQYDXQCLJ-JCHFQAAWSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of XIAP BIR2-3 (124 to 356 residues) C202A/C213G mutant (unknown origin) in human THP1 cells using fluoresceinated caspase-3 substrate by caspase-3 rescue assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 688.79, ALogP 0.6, HBA 10, HBD 5, PSA 196.88, QED 0.22
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)NC(=O)CCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)NC(=O)CCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C
InChIKey: LKZUGDULMRPQJR-PZOHCTHGSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1459.68
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C
InChIKey: VLPFNQKFYWKXGS-JCDMWVPISA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1377.57
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1cccc3ccccc13)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C
InChIKey: BUUIRUGUZNCDSQ-KCUAZDICSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1477.69
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C
InChIKey: JSGZGDDJOKLCEY-PFFMIVSTSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1477.69
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)C1)C1CCCCC1
InChIKey: HZGOIKMHTUCXAI-KWEJKZBISA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of XIAP BIR2-3 (124 to 356 residues) C202A/C213G mutant (unknown origin) in human THP1 cells using fluoresceinated caspase-3 substrate by caspase-3 rescue assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1557.82
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C
InChIKey: RPYLESOPIPCLOC-IJLYYPGQSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of XIAP BIR2-3 (124 to 356 residues) C202A/C213G mutant (unknown origin) in human THP1 cells using fluoresceinated caspase-3 substrate by caspase-3 rescue assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1505.75
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C
InChIKey: BCYVAJKIAWNFPS-WBVBMDTLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of XIAP BIR2-3 (124 to 356 residues) C202A/C213G mutant (unknown origin) in human THP1 cells using fluoresceinated caspase-3 substrate by caspase-3 rescue assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1265.44
Compound (SMILES): NC(=O)c1cccc(NC(=O)CCC(=O)O)c1
InChIKey: IQDYBIOBYSQBQY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 236.23, ALogP 0.59, HBA 3, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): C/C(=C/C(=O)O)C(=O)Nc1cccc(C(N)=O)c1
InChIKey: LIPKKIQXIGUIAW-ALCCZGGFSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 248.24, ALogP 0.75, HBA 3, HBD 3, PSA 109.49, QED 0.68
Compound (SMILES): C/C(=C/C(=O)Nc1cccc(C(N)=O)c1)C(=O)O
InChIKey: CTKOBEGVTXMWHC-ALCCZGGFSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 248.24, ALogP 0.75, HBA 3, HBD 3, PSA 109.49, QED 0.68
Compound (SMILES): COC(CC(=O)O)C(=O)Nc1cccc(C(N)=O)c1
InChIKey: SAHIBECKQDNWLQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD10 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 266.25, ALogP 0.21, HBA 4, HBD 3, PSA 118.72, QED 0.68
Compound (SMILES): CC(C)(CC(=O)Nc1cccc(C(N)=O)c1)C(=O)O
InChIKey: FFWRNUAXDISSJF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD7 catalytic domain (459 to 656 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 264.28, ALogP 1.22, HBA 3, HBD 3, PSA 109.49, QED 0.74
Compound (SMILES): NC(=O)c1cccc(NC(=O)C2CC2C(=O)O)c1
InChIKey: RHPADPRZKCJXCF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD7 catalytic domain (459 to 656 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 248.24, ALogP 0.44, HBA 3, HBD 3, PSA 109.49, QED 0.72
Compound (SMILES): NC(=O)c1cccc(NC(=O)C2=C(C(=O)O)CCC2)c1
InChIKey: FDQXEDMRIBACLZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD7 catalytic domain (459 to 656 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 274.28, ALogP 1.29, HBA 3, HBD 3, PSA 109.49, QED 0.77
Compound (SMILES): CC1=C(C)C(=O)N(c2cccc(C(N)=O)c2)C1=O
InChIKey: DWVKVUXOQWIDLK-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD7 catalytic domain (459 to 656 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 244.25, ALogP 1, HBA 3, HBD 1, PSA 80.47, QED 0.79
Compound (SMILES): NC(=O)c1cccc(NC(=O)CCCC(=O)O)c1
InChIKey: HPBCPSNBTRKOJM-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD7 catalytic domain (459 to 656 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 250.25, ALogP 0.98, HBA 3, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): CNC(=O)/C=C\C(=O)Nc1cccc(C(N)=O)c1
InChIKey: FYQRBLGGKLIYRQ-WAYWQWQTSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD7 catalytic domain (459 to 656 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 247.25, ALogP 0.03, HBA 3, HBD 3, PSA 101.29, QED 0.65
Compound (SMILES): CNC(=O)/C=C/C(=O)Nc1cccc(C(N)=O)c1
InChIKey: FYQRBLGGKLIYRQ-AATRIKPKSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD7 catalytic domain (459 to 656 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 247.25, ALogP 0.03, HBA 3, HBD 3, PSA 101.29, QED 0.65
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCCC2)c1
InChIKey: DDKHNAWVXVRNGN-SREVYHEPSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD7 catalytic domain (459 to 656 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 287.32, ALogP 0.9, HBA 3, HBD 2, PSA 92.5, QED 0.81
Compound (SMILES): CCN(CC)C(=O)/C=C\C(=O)Nc1cccc(C(N)=O)c1
InChIKey: GXRXZUZPHAEMRS-HJWRWDBZSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD7 catalytic domain (459 to 656 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 289.34, ALogP 1.15, HBA 3, HBD 2, PSA 92.5, QED 0.77
Compound (SMILES): COC(=O)/C=C\C(=O)Nc1cccc(C(N)=O)c1
InChIKey: KXULAXICDCSUDZ-WAYWQWQTSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD7 catalytic domain (459 to 656 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 248.24, ALogP 0.45, HBA 4, HBD 2, PSA 98.49, QED 0.6
Compound (SMILES): CC(=O)CCC(=O)Nc1cccc(C(N)=O)c1
InChIKey: LIBUWWGWCQPXRH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD7 catalytic domain (459 to 656 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 234.25, ALogP 1.09, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): CC(=O)CCCC(=O)Nc1cccc(C(N)=O)c1
InChIKey: HLJHJJBBTANZJT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD10 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 248.28, ALogP 1.48, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): NC(=O)c1cccc(NC(=O)C2CCC(=O)C2)c1
InChIKey: NOUHDIGVTNVJLV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 246.27, ALogP 1.09, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): O=C1Cc2cc(Cc3ccccc3)ccc2C(=O)N1O
InChIKey: ZJCFPVKFAYBDGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in RNA 5' end directed cleavage using HTS-3 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 267.28, ALogP 2.19, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): Cc1ccc(Cc2ccc3c(c2)CC(=O)N(O)C3=O)cc1
InChIKey: YYMSKTLAUBTLEE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in RNA 5' end directed cleavage using HTS-3 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 281.31, ALogP 2.5, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): O=C1Cc2cc(Cc3ccc(F)cc3)ccc2C(=O)N1O
InChIKey: YKPACIUDZAYGDQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in RNA 5' end directed cleavage using HTS-3 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 285.27, ALogP 2.33, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): O=C1Cc2cc(Cc3ccc(Cl)cc3)ccc2C(=O)N1O
InChIKey: PSTMPEQPXUWBFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in RNA 5' end directed cleavage using HTS-3 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.73, ALogP 2.84, HBA 3, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): O=C1Cc2cc(Cc3ccc(Br)cc3)ccc2C(=O)N1O
InChIKey: YSDFBAAATRVXEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in RNA 5' end directed cleavage using HTS-3 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 346.18, ALogP 2.95, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): O=C1Cc2cc(Cc3ccc(C(F)(F)F)cc3)ccc2C(=O)N1O
InChIKey: UBHLPWPNFMBLAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in RNA 5' end directed cleavage using HTS-3 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.28, ALogP 3.21, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): O=C1Cc2cc(Cc3ccc(F)cc3F)ccc2C(=O)N1O
InChIKey: RZPAXWYQFKRWJC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in RNA 5' end directed cleavage using HTS-3 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 303.26, ALogP 2.47, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): O=C1Cc2cc(Cc3ccc(C4CC4)cc3)ccc2C(=O)N1O
InChIKey: QWDXFBWNQGYOAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in RNA 5' end directed cleavage using HTS-3 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 307.35, ALogP 3.07, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): O=C1Cc2cc(Cc3ccc(-c4ccccc4)cc3)ccc2C(=O)N1O
InChIKey: FMWWGWLFONHVSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in RNA 5' end directed cleavage using HTS-3 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 343.38, ALogP 3.86, HBA 3, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C1Cc2cc(Cc3ccc(-c4cccs4)cc3)ccc2C(=O)N1O
InChIKey: NKZFSAJZQUZCNL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in RNA 5' end directed cleavage using HTS-3 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 349.41, ALogP 3.92, HBA 4, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C1Cc2cc(Cc3ccc(-c4ccc(F)cc4)cc3)ccc2C(=O)N1O
InChIKey: NIHIMJQUTAHBQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in RNA 5' end directed cleavage using HTS-3 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.37, ALogP 4, HBA 3, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: LDZDWFHYMVVXGU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in RNA 5' end directed cleavage using HTS-3 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.39, ALogP 3.73, HBA 4, HBD 1, PSA 81.4, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: WFHYZGGDTNGHJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in RNA 5' end directed cleavage using HTS-3 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.41, ALogP 3.87, HBA 4, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: SNIUCNZTNKUGJI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in RNA 5' end directed cleavage using HTS-3 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 421.47, ALogP 3.26, HBA 5, HBD 1, PSA 91.75, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: GUEVYQFBVKIPJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in RNA 5' end directed cleavage using HTS-3 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.46, ALogP 2.51, HBA 5, HBD 2, PSA 117.77, QED 0.49
Compound (SMILES): NC(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: ZQLRXYMHSMKQGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in RNA 5' end directed cleavage using HTS-3 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 386.41, ALogP 2.96, HBA 4, HBD 2, PSA 100.7, QED 0.53
Compound (SMILES): O=C1Cc2cc(Cc3ccc(-c4ccc(F)cc4F)cc3)ccc2C(=O)N1O
InChIKey: CVVARHLYYGVUHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in RNA 5' end directed cleavage using HTS-3 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 379.36, ALogP 4.14, HBA 3, HBD 1, PSA 57.61, QED 0.55
Compound (SMILES): O=C1Cc2cc(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3)ccc2C(=O)N1O
InChIKey: DQGUXVBONUSNHE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in RNA 5' end directed cleavage using HTS-3 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 479.38, ALogP 5.9, HBA 3, HBD 1, PSA 57.61, QED 0.29
Compound (SMILES): COc1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1F
InChIKey: UOKHEOBABIBETG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in DNA 3' end directed cleavage using HTS-2 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 391.4, ALogP 4.01, HBA 4, HBD 1, PSA 66.84, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.O=C1Cc2cc(Cc3ccc(-c4ccncc4)cc3)ccc2C(=O)N1O
InChIKey: VRJSVVMRORQALQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in DNA 3' end directed cleavage using HTS-2 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 344.37, ALogP 3.25, HBA 4, HBD 1, PSA 70.5, QED 0.58
Compound (SMILES): COCCOc1cnc2ccc([C@H](C)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1
InChIKey: SCRRRLBPWUHHER-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 447.47, ALogP 4.56, HBA 8, HBD 0, PSA 87.57, QED 0.34
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: MAIBBTQWLYABNH-FLNNQWSLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor transfected in CHO cells
Measurement: Ki = 8.12 nM (pChEMBL 8.09000015258789)
Descriptors: MW 333.31, ALogP -1.59, HBA 12, HBD 3, PSA 162.91, QED 0.51
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: KCFSAWYFAYDKQD-QMWPFBOUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 367.76, ALogP -0.94, HBA 12, HBD 3, PSA 162.91, QED 0.49
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: XLNLUOHNKKMJIG-QRIDJOKKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor transfected in CHO cells
Measurement: Ki = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 347.34, ALogP -1.13, HBA 12, HBD 3, PSA 148.92, QED 0.53
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: PCCBWJONNFIZJH-FLNNQWSLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor transfected in CHO cells
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 381.78, ALogP -0.48, HBA 12, HBD 3, PSA 148.92, QED 0.51
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CC5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: DEVAFUMPTPLYOY-BQVMBELUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 0.875 nM (pChEMBL 9.0600004196167)
Descriptors: MW 373.38, ALogP -0.6, HBA 12, HBD 3, PSA 148.92, QED 0.53
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: IRRXNCFETDOCCQ-AEISUSGSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 0.461 nM (pChEMBL 9.34000015258789)
Descriptors: MW 407.82, ALogP 0.05, HBA 12, HBD 3, PSA 148.92, QED 0.49
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N[C@H]5C[C@@H]6CC[C@@H]5C6)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: VBEDZGFOGYYFAA-VAKQMTRESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 8.85 nM (pChEMBL 8.050000190734863)
Descriptors: MW 427.47, ALogP 0.43, HBA 12, HBD 3, PSA 148.92, QED 0.52
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N[C@H]5C[C@@H]6CC[C@@H]5C6)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: UQOODWFWVKWKPZ-TXWJGDGWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 461.91, ALogP 1.08, HBA 12, HBD 3, PSA 148.92, QED 0.47
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CCCO5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: OZWIQLJRUYENLH-BHETVNITSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 403.4, ALogP -0.63, HBA 13, HBD 3, PSA 158.15, QED 0.5
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CCCO5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: HAPGDXOGTRCUFO-GEVFMYGYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 9.62 nM (pChEMBL 8.020000457763672)
Descriptors: MW 437.85, ALogP 0.03, HBA 13, HBD 3, PSA 158.15, QED 0.46
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: SLEKQRJDUVSCPY-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor transfected in CHO cells
Measurement: Ki = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 461.85, ALogP 1.36, HBA 12, HBD 3, PSA 148.92, QED 0.4
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: HLHAFTISHRHDPF-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 4.71 nM (pChEMBL 8.329999923706055)
Descriptors: MW 496.29, ALogP 2.01, HBA 12, HBD 3, PSA 148.92, QED 0.35
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccccc5I)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: SXSHOTNATXYYEG-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 0.588 nM (pChEMBL 9.229999542236328)
Descriptors: MW 583.78, ALogP 1.69, HBA 12, HBD 3, PSA 148.92, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc3[nH]ccc3c2)CC1
InChIKey: YMVCKDVKXIOJRK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at Sprague-Dawley rat thoracic aorta adrenergic alpha-1D receptor after 20 mins
Measurement: Kd = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 392.5, ALogP 3.12, HBA 4, HBD 2, PSA 60.6, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Cc2c[nH]c3ccccc23)CC1
InChIKey: APDVLSKJSJILHD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at Sprague-Dawley rat thoracic aorta adrenergic alpha-1D receptor after 20 mins
Measurement: Kd = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 406.53, ALogP 3.05, HBA 4, HBD 2, PSA 60.6, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)CCc2c[nH]c3ccccc23)CC1
InChIKey: BBFIPEKVGBSHCU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at Sprague-Dawley rat thoracic aorta adrenergic alpha-1D receptor after 20 mins
Measurement: Kd = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 420.56, ALogP 3.44, HBA 4, HBD 2, PSA 60.6, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)CCCc2c[nH]c3ccccc23)CC1
InChIKey: PDKZRJZOEVFDRV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at Sprague-Dawley rat thoracic aorta adrenergic alpha-1D receptor after 20 mins
Measurement: Kd = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 434.58, ALogP 3.83, HBA 4, HBD 2, PSA 60.6, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCCN3CCN(c4ccccc4OC)CC3)cc2c1
InChIKey: KFVKNXBBOWVJKI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at Sprague-Dawley rat thoracic aorta adrenergic alpha-1D receptor after 20 mins
Measurement: Kd = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 422.53, ALogP 3.13, HBA 5, HBD 2, PSA 69.83, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cc3cc(O)ccc3[nH]2)CC1
InChIKey: GVRSOZBKXDJGAJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at Sprague-Dawley rat thoracic aorta adrenergic alpha-1D receptor after 20 mins
Measurement: Kd = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 408.5, ALogP 2.82, HBA 5, HBD 3, PSA 80.83, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)CC1
InChIKey: FKSSSJHSNYWMJK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at Sprague-Dawley rat thoracic aorta adrenergic alpha-1D receptor after 20 mins
Measurement: Kd = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.5, ALogP 3.03, HBA 6, HBD 2, PSA 103.74, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cc3ccc(Br)cc3[nH]2)CC1
InChIKey: BPJYGSOSCIHFSO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at Sprague-Dawley rat thoracic aorta adrenergic alpha-1D receptor after 20 mins
Measurement: Kd = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 471.4, ALogP 3.88, HBA 4, HBD 2, PSA 60.6, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: UYEZXWNQNFQUCD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at Sprague-Dawley rat thoracic aorta adrenergic alpha-1D receptor after 20 mins
Measurement: Kd = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 426.95, ALogP 3.77, HBA 4, HBD 2, PSA 60.6, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cn(C)c3ccccc23)CC1
InChIKey: ZAQWTEPNQWYHIK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at Sprague-Dawley rat thoracic aorta adrenergic alpha-1D receptor after 20 mins
Measurement: Kd = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 406.53, ALogP 3.13, HBA 5, HBD 1, PSA 49.74, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cc3ccccc3n2Cc2ccccc2)CC1
InChIKey: MXBCYDNSCFOPAO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at Sprague-Dawley rat thoracic aorta adrenergic alpha-1D receptor after 20 mins
Measurement: Kd = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 482.63, ALogP 4.64, HBA 5, HBD 1, PSA 49.74, QED 0.35
Compound (SMILES): Fc1cc2c(cc1-c1cccnc1)CCc1nncn1-2
InChIKey: LHINEESNXCGXGR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.28, ALogP 2.57, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): Fc1cc(-c2cccnc2)cc2c1-n1cnnc1CC2
InChIKey: ADUZVRQZQAEEME-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.28, ALogP 2.57, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): Cc1nnc2n1-c1cc(F)c(-c3cccnc3)cc1CC2
InChIKey: IBUSVQUTXJGYEA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.31, ALogP 2.88, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): Cc1nnc2n1-c1c(F)cc(-c3cccnc3)cc1CC2
InChIKey: VDUHEFSHYMIXOE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.31, ALogP 2.88, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CCc1nnc2n1-c1cc(F)c(-c3cccnc3)cc1CC2
InChIKey: SHECPJPNRZTQSP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.33, ALogP 3.13, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): CCc1nnc2n1-c1c(F)cc(-c3cccnc3)cc1CC2
InChIKey: FXDXYOMOEKBMTN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.33, ALogP 3.13, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): CC(C)c1nnc2n1-c1cc(F)c(-c3cccnc3)cc1CC2
InChIKey: PVMXANDZSJKUIA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.36, ALogP 3.69, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): CC(C)c1nnc2n1-c1c(F)cc(-c3cccnc3)cc1CC2
InChIKey: BDLQQCOEUSDGSO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.36, ALogP 3.69, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): Fc1cc2c(cc1-c1cccnc1)CCc1nnc(-c3ccccc3)n1-2
InChIKey: UVINDRMMULJBRA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.38, ALogP 4.23, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): Fc1cc(-c2cccnc2)cc2c1-n1c(nnc1-c1ccccc1)CC2
InChIKey: FKWIJCMIYXUMPV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.38, ALogP 4.23, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): Fc1cc2c(cc1-c1cccnc1)CCc1nnc(Cc3ccccc3)n1-2
InChIKey: XGKYYLVDPVAAFB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.4, ALogP 4.16, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): O=C(c1ccccc1)c1nnc2n1-c1c(F)cc(-c3cccnc3)cc1CC2
InChIKey: WJSHAQYNCUAKKV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.39, ALogP 3.8, HBA 5, HBD 0, PSA 60.67, QED 0.51
Compound (SMILES): Fc1cc2c(cc1-c1cccnc1)CCc1nnc(-c3ccncc3)n1-2
InChIKey: MDQJCNKGZCAMKN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.37, ALogP 3.63, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): Fc1cc(-c2cccnc2)cc2c1-n1c(nnc1-c1ccncc1)CC2
InChIKey: KOCAZTLLBBSERK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.37, ALogP 3.63, HBA 5, HBD 0, PSA 56.49, QED 0.56