lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C/c2ccc3ccccc3[n+]2C)cc(OC)c1OC.[I-]
InChIKey: UPSRLILKTPIRSI-LBEJWNQZSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.41, ALogP 3.86, HBA 3, HBD 0, PSA 31.57, QED 0.66
Compound (SMILES): COc1cc(/C=C/c2ccc3ccccc3[n+]2C)ccc1N1CCOCC1.[I-]
InChIKey: QNHHRZFBOWOGEJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 361.47, ALogP 3.68, HBA 3, HBD 0, PSA 25.58, QED 0.66
Compound (SMILES): C[n+]1c(/C=C/c2ccc(N3CCOCC3)cc2)ccc2ccccc21.[I-]
InChIKey: QLWRSXMEZDAQJG-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 331.44, ALogP 3.67, HBA 2, HBD 0, PSA 16.35, QED 0.68
Compound (SMILES): C[n+]1c(/C=C/c2cc3ccccc3[nH]2)ccc2ccccc21.[I-]
InChIKey: WJMLPGFICNNADA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 285.37, ALogP 4.32, HBA 0, HBD 1, PSA 19.67, QED 0.53
Compound (SMILES): CCn1c2ccccc2c2cc(/C=C/c3ccc4ccccc4[n+]3C)ccc21.[I-]
InChIKey: KUOSYJBXEHCTBM-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 363.48, ALogP 5.96, HBA 1, HBD 0, PSA 8.81, QED 0.35
Compound (SMILES): CCn1c2ccccc2c2cc(/C=C/c3ccc4ccccc4n3)ccc21
InChIKey: BRPOFDDDQIAMHZ-SDNWHVSQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.45, ALogP 6.53, HBA 2, HBD 0, PSA 17.82, QED 0.36
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(n3)NCCO4)(CC1)CO2
InChIKey: GVFIIRJDONZERI-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 493.54, ALogP 2.2, HBA 9, HBD 3, PSA 110.53, QED 0.5
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(n3)NCCN4)(CC1)CO2
InChIKey: AXSUKQYWLBAKTH-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 492.56, ALogP 2.23, HBA 9, HBD 4, PSA 113.33, QED 0.43
Compound (SMILES): CN1CCOc2ccc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc21
InChIKey: PZHIKTHSEKCXFA-RCSZBHJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 507.57, ALogP 2.22, HBA 9, HBD 2, PSA 101.74, QED 0.54
Compound (SMILES): CN1CCN(C)c2nc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)ccc21
InChIKey: GGCURDKWNJTQOD-LADMEODRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 520.61, ALogP 2.28, HBA 9, HBD 2, PSA 95.75, QED 0.53
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(c3)OCO4)(CC1)CO2
InChIKey: WXMCXUHLEPLDMU-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 479.51, ALogP 2.73, HBA 8, HBD 2, PSA 94.84, QED 0.58
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(c3)OC(F)(F)O4)(CC1)CO2
InChIKey: IJXQAKUVHZQLLN-STEQJIOHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 515.49, ALogP 3.32, HBA 8, HBD 2, PSA 94.84, QED 0.54
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cn3)OCS4)(CC1)CO2
InChIKey: TWCHXZZYURJWPC-STEQJIOHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 496.56, ALogP 2.84, HBA 9, HBD 2, PSA 98.5, QED 0.56
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C=C/c3c(F)cccc3F)(CC1)CO2
InChIKey: XMAPWOFXGAUILR-QZSWPAETSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 497.52, ALogP 3.79, HBA 6, HBD 2, PSA 76.38, QED 0.54
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C=C/c3cc(F)ccc3F)(CC1)CO2
InChIKey: WYBCWMVEOVQOEU-ZKSLLMIYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 497.52, ALogP 3.79, HBA 6, HBD 2, PSA 76.38, QED 0.54
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C=C/c3ccc(F)cc3)(CC1)CO2
InChIKey: KCRDZPPFPXZVHR-ZKSLLMIYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 479.53, ALogP 3.65, HBA 6, HBD 2, PSA 76.38, QED 0.56
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C(F)=C\c3cc(F)ccc3F)(CC1)CO2
InChIKey: ITUYQNSGGILQKB-PAPKUOGWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 515.51, ALogP 4.09, HBA 6, HBD 2, PSA 76.38, QED 0.48
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C(F)=C/c3cc(F)ccc3F)(CC1)CO2
InChIKey: ITUYQNSGGILQKB-YQSCFIOISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 515.51, ALogP 4.09, HBA 6, HBD 2, PSA 76.38, QED 0.48
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C=C/c3ccccc3)(CC1)CO2
InChIKey: QLRFLWDQCDHLIV-SULHFSKZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 461.54, ALogP 3.51, HBA 6, HBD 2, PSA 76.38, QED 0.59
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C=C/c3ccccn3)(CC1)CO2
InChIKey: XZTCHRACVNJTBK-RKWRKANPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 462.53, ALogP 2.91, HBA 7, HBD 2, PSA 89.27, QED 0.59
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCCCc3cc(F)ccc3F)(CC1)CO2
InChIKey: LTRZIPYIMQJYKN-RCSZBHJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 499.53, ALogP 3.71, HBA 6, HBD 2, PSA 76.38, QED 0.49
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCOc3cc(F)ccc3F)(CC1)CO2
InChIKey: HTSXYIBMQDGMEL-STEQJIOHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 487.48, ALogP 3.11, HBA 7, HBD 2, PSA 85.61, QED 0.52
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc(-c4cccs4)on3)(CC1)CO2
InChIKey: PSIHAZTYJRELBU-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 508.58, ALogP 3.72, HBA 9, HBD 2, PSA 102.41, QED 0.41
Compound (SMILES): COc1cccc(-c2ccc(C(=O)NC3CCN(CC(F)(F)F)CC3)cn2)c1
InChIKey: KJXMFUFGGQJXRP-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 393.41, ALogP 3.51, HBA 4, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): CC(C)(O)c1nc(-c2ccc(CNC(=O)c3cnc(-c4ccccn4)nc3)cc2)no1
InChIKey: DVKUIAJDBLWGMN-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 416.44, ALogP 2.75, HBA 8, HBD 2, PSA 126.92, QED 0.49
Compound (SMILES): CN(C)CCCC(=O)Nc1cncc(-c2cccc3[nH]ccc23)c1
InChIKey: QVBOWRMZONBBIK-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 322.41, ALogP 3.51, HBA 3, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): CN(C)CCC(=O)Nc1cncc(-c2cccc3[nH]ccc23)c1
InChIKey: PQZUAOABAJEGLH-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 308.39, ALogP 3.12, HBA 3, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): COCCCNC(=O)c1nc(-c2cccc3[nH]ccc23)no1
InChIKey: BPSPJIVDNLKGAJ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 300.32, ALogP 1.98, HBA 5, HBD 2, PSA 93.04, QED 0.68
Compound (SMILES): O=C(CCc1cccnc1)Nc1cncc(-c2cccc3[nH]ccc23)c1
InChIKey: FOFMFZYJDJWDDZ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as reporter probe by ligand-observed 1D NMR T1rho binding assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 342.4, ALogP 4.2, HBA 3, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): CCC(=O)Nc1cncc(-c2cccc3[nH]ccc23)c1
InChIKey: RENMRMRFFSOHQW-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as reporter probe by ligand-observed 1D NMR T1rho binding assay
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 265.32, ALogP 3.58, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C1CC[C@@H](C(=O)Nc2cncc(-c3cccc4[nH]ccc34)c2)N1
InChIKey: MLQBADXWISFJMH-INIZCTEOSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as reporter probe by ligand-observed 1D NMR T1rho binding assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 320.35, ALogP 2.45, HBA 3, HBD 3, PSA 86.88, QED 0.69
Compound (SMILES): O=C(Cn1cnnn1)Nc1cncc(-c2cccc3[nH]ccc23)c1
InChIKey: VKQICAZNEJYGIA-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as reporter probe by ligand-observed 1D NMR T1rho binding assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 319.33, ALogP 1.86, HBA 6, HBD 2, PSA 101.38, QED 0.6
Compound (SMILES): O=C(CCN1CCCCC1)Nc1cncc(-c2cccc3[nH]ccc23)c1
InChIKey: XKGJICHRFWKKPF-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as reporter probe by ligand-observed 1D NMR T1rho binding assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 348.45, ALogP 4.04, HBA 3, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): Cn1cncc1CC(=O)Nc1cncc(-c2cccc3[nH]ccc23)c1
InChIKey: DEWPKMJIGINBLO-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as reporter probe by ligand-observed 1D NMR T1rho binding assay
Measurement: Kd < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 331.38, ALogP 3.14, HBA 4, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(Oc2ccccc2)nc1
InChIKey: REUYZXSZARPXHX-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as reporter probe by ligand-observed 1D NMR T1rho binding assay
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 379.38, ALogP 3.63, HBA 4, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(N2CCCCC2)nc1
InChIKey: RDABQOSUECGDJJ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as reporter probe by ligand-observed 1D NMR T1rho binding assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 370.42, ALogP 2.83, HBA 4, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(N2CCCC2)nc1
InChIKey: MEQIQNMGHAKIRF-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as reporter probe by ligand-observed 1D NMR T1rho binding assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 356.39, ALogP 2.44, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): CN(C)c1ccc(C(=O)NC2CCN(CC(F)(F)F)CC2)cn1
InChIKey: DDEVUAALTCQAJX-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as reporter probe by ligand-observed 1D NMR T1rho binding assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.35, ALogP 1.9, HBA 4, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(N2CCOCC2)nc1
InChIKey: XUBULEBZIIMPFC-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as reporter probe by ligand-observed 1D NMR T1rho binding assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.39, ALogP 1.67, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(N2CCNCC2)nc1
InChIKey: XZAGBXMIKDMQEF-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as reporter probe by ligand-observed 1D NMR T1rho binding assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 371.41, ALogP 1.25, HBA 5, HBD 2, PSA 60.5, QED 0.83
Compound (SMILES): O=C1CN(c2ccc(C(=O)NC3CCN(CC(F)(F)F)CC3)cn2)CCN1
InChIKey: UQDSRIDQXXEUCF-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as reporter probe by ligand-observed 1D NMR T1rho binding assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 385.39, ALogP 0.77, HBA 5, HBD 2, PSA 77.57, QED 0.8
Compound (SMILES): O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(-c2cc[nH]c(=O)c2)nc1
InChIKey: RXIYNWQDPWQCGB-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as reporter probe by ligand-observed 1D NMR T1rho binding assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.37, ALogP 2.19, HBA 4, HBD 2, PSA 78.09, QED 0.85
Compound (SMILES): COc1cc(-c2ccc(C(=O)NC3CCN(CC(F)(F)F)CC3)cn2)ccn1
InChIKey: PBMSYXBNEZHNKL-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as reporter probe by ligand-observed 1D NMR T1rho binding assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.4, ALogP 2.91, HBA 5, HBD 1, PSA 67.35, QED 0.84
Compound (SMILES): O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(-c2cccc(=O)[nH]2)nc1
InChIKey: LPNANDGJENVCFD-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as reporter probe by ligand-observed 1D NMR T1rho binding assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 380.37, ALogP 2.19, HBA 4, HBD 2, PSA 78.09, QED 0.85
Compound (SMILES): O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(-c2ccc(=O)[nH]c2)nc1
InChIKey: PBYRSLXINVSNLJ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as reporter probe by ligand-observed 1D NMR T1rho binding assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 380.37, ALogP 2.19, HBA 4, HBD 2, PSA 78.09, QED 0.85
Compound (SMILES): NC(=O)c1ccc(-c2cccc(F)c2)nc1
InChIKey: HEIKUQRZMQFBPB-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli by isothermal titration calorimetry
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 216.22, ALogP 1.99, HBA 2, HBD 1, PSA 55.98, QED 0.83
Compound (SMILES): CCO[C@@]1(c2ccc(O)c(O)c2)Oc2ccc(CCO)cc2O[C@@H]1O
InChIKey: VXWXVVWPSQAFLR-ROUUACIJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins followed by addition of heme and fluorometric substrate and further incubated for 15 mins in presence of arachidonic acid by fluorescence based assay
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.35, ALogP 1.61, HBA 7, HBD 4, PSA 108.61, QED 0.61
Compound (SMILES): CCOC1(c2ccc(O)c(O)c2)Oc2ccc(CCO)cc2OC1O
InChIKey: VXWXVVWPSQAFLR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins followed by addition of heme and fluorometric substrate and further incubated for 15 mins in presence of arachidonic acid by fluorescence based assay
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 348.35, ALogP 1.61, HBA 7, HBD 4, PSA 108.61, QED 0.61
Compound (SMILES): CO[C@@]1(c2ccc(O)c(O)c2)Oc2ccc(CCO)cc2O[C@@H]1O
InChIKey: UMXZRJQQECOGMK-IRXDYDNUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins followed by addition of heme and fluorometric substrate and further incubated for 15 mins in presence of arachidonic acid by fluorescence based assay
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 334.32, ALogP 1.22, HBA 7, HBD 4, PSA 108.61, QED 0.62
Compound (SMILES): CO[C@]1(c2ccc(O)c(O)c2)Oc2ccc(CCO)cc2O[C@H]1O
InChIKey: UMXZRJQQECOGMK-IAGOWNOFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins followed by addition of heme and fluorometric substrate and further incubated for 15 mins in presence of arachidonic acid by fluorescence based assay
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 334.32, ALogP 1.22, HBA 7, HBD 4, PSA 108.61, QED 0.62
Compound (SMILES): CCO[C@@]1(c2ccc(O)c(O)c2)Oc2cc(CCO)ccc2O[C@@H]1O
InChIKey: KJJDMIXQIXNCSA-ROUUACIJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins followed by addition of heme and fluorometric substrate and further incubated for 15 mins in presence of arachidonic acid by fluorescence based assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 348.35, ALogP 1.61, HBA 7, HBD 4, PSA 108.61, QED 0.61
Compound (SMILES): CCO[C@]1(c2ccc(O)c(O)c2)Oc2cc(CCO)ccc2O[C@H]1O
InChIKey: KJJDMIXQIXNCSA-QZTJIDSGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins followed by addition of heme and fluorometric substrate and further incubated for 15 mins in presence of arachidonic acid by fluorescence based assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 348.35, ALogP 1.61, HBA 7, HBD 4, PSA 108.61, QED 0.61
Compound (SMILES): CO[C@@]1(c2ccc(O)c(O)c2)Oc2cc(CCO)ccc2O[C@@H]1O
InChIKey: LUUUIASZDUMJRX-IRXDYDNUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins followed by addition of heme and fluorometric substrate and further incubated for 15 mins in presence of arachidonic acid by fluorescence based assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 334.32, ALogP 1.22, HBA 7, HBD 4, PSA 108.61, QED 0.62
Compound (SMILES): CO[C@]1(c2ccc(O)c(O)c2)Oc2cc(CCO)ccc2O[C@H]1O
InChIKey: LUUUIASZDUMJRX-IAGOWNOFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins followed by addition of heme and fluorometric substrate and further incubated for 15 mins in presence of arachidonic acid by fluorescence based assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 334.32, ALogP 1.22, HBA 7, HBD 4, PSA 108.61, QED 0.62
Compound (SMILES): CC(=O)NCCc1ccc2c(c1)O[C@H](NC(C)=O)[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: VUANWDRZYTXGPI-UXHICEINSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins followed by addition of heme and fluorometric substrate and further incubated for 15 mins in presence of arachidonic acid by fluorescence based assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 386.4, ALogP 1.75, HBA 6, HBD 4, PSA 117.12, QED 0.58
Compound (SMILES): CC(=O)NCCc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](NC(C)=O)O2
InChIKey: MXCCEJSRHCXZMV-UXHICEINSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins followed by addition of heme and fluorometric substrate and further incubated for 15 mins in presence of arachidonic acid by fluorescence based assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 386.4, ALogP 1.75, HBA 6, HBD 4, PSA 117.12, QED 0.58
Compound (SMILES): CC(=O)N[C@H]1Oc2cc(CCO)ccc2O[C@@H]1c1ccc(O)c(O)c1
InChIKey: VXTWZRJKBHVDPR-MSOLQXFVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins followed by addition of heme and fluorometric substrate and further incubated for 15 mins in presence of arachidonic acid by fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 345.35, ALogP 1.61, HBA 6, HBD 4, PSA 108.25, QED 0.63
Compound (SMILES): CC(=O)N[C@H]1Oc2ccc(CCO)cc2O[C@@H]1c1ccc(O)c(O)c1
InChIKey: MXYMZMWHURGZDX-MSOLQXFVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins followed by addition of heme and fluorometric substrate and further incubated for 15 mins in presence of arachidonic acid by fluorescence based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.35, ALogP 1.61, HBA 6, HBD 4, PSA 108.25, QED 0.63
Compound (SMILES): CC(=O)/N=C/Cc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](NC(C)=O)O2
InChIKey: JBYURLHMCDUEHS-WQWGZZJKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins followed by addition of heme and fluorometric substrate and further incubated for 15 mins in presence of arachidonic acid by fluorescence based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 384.39, ALogP 2.23, HBA 6, HBD 3, PSA 117.45, QED 0.55
Compound (SMILES): CCn1c(=O)cc(N[C@H]2CC[C@H](C(=O)NC)CC2)c2cc(-c3cncs3)ccc21
InChIKey: HRPDLIRHUMUQDQ-KOMQPUFPSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 410.54, ALogP 3.86, HBA 6, HBD 2, PSA 76.02, QED 0.67
Compound (SMILES): O=c1cc(NC2CCOCC2)c2cc(-c3cncs3)ccc2[nH]1
InChIKey: CSWOETBECUDEEP-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 327.41, ALogP 3.24, HBA 5, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): Cc1cc(-c2cncs2)cc2c(NC3CCOCC3)cc(=O)[nH]c12
InChIKey: QACJQHGIQZKMAR-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 341.44, ALogP 3.55, HBA 5, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): Cn1c(=O)cc(NC2CCOCC2)c2cc(-c3cncs3)ccc21
InChIKey: YBWVXXAXRAVRND-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 341.44, ALogP 3.25, HBA 6, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): Cc1cc(-c2cncs2)cc2c(NC3CCOCC3)cc(=O)n(C)c12
InChIKey: VTRMEFAHIDGTBJ-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 355.46, ALogP 3.56, HBA 6, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): COCCO[C@H]1CC[C@H](Nc2cc(=O)[nH]c3ccc(-c4cncs4)cc23)CC1
InChIKey: HJCHDZGEJHNQGD-WKILWMFISA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 399.52, ALogP 4.04, HBA 6, HBD 2, PSA 76.24, QED 0.59
Compound (SMILES): COCCO[C@H]1CC[C@H](Nc2cc(=O)[nH]c3c(C)cc(-c4cncs4)cc23)CC1
InChIKey: QGWDWRRZTVUVKB-QAQDUYKDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 413.54, ALogP 4.35, HBA 6, HBD 2, PSA 76.24, QED 0.56
Compound (SMILES): COCCO[C@H]1CC[C@H](Nc2cc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1
InChIKey: VJQALSOBHVEJQM-QAQDUYKDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 413.54, ALogP 4.05, HBA 7, HBD 1, PSA 65.38, QED 0.59
Compound (SMILES): COCCO[C@H]1CC[C@H](Nc2cc(=O)n(C)c3c(C)cc(-c4cncs4)cc23)CC1
InChIKey: OQXFWZCVLGUTPB-IYARVYRRSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 427.57, ALogP 4.36, HBA 7, HBD 1, PSA 65.38, QED 0.57
Compound (SMILES): CCn1c(=O)cc(N[C@H]2CC[C@H](OCCOC)CC2)c2cc(-c3cncs3)ccc21
InChIKey: VOHWAEFKDIHGLY-IYARVYRRSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 427.57, ALogP 4.53, HBA 7, HBD 1, PSA 65.38, QED 0.54
Compound (SMILES): CO[C@H]1CC[C@H](Nc2cc(=O)[nH]c3c(C)cc(-c4cncs4)cc23)CC1
InChIKey: ADFAWIIDRUZFJT-SHTZXODSSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 369.49, ALogP 4.33, HBA 5, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): CO[C@H]1CC[C@H](Nc2cc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1
InChIKey: HGZNNZYWRLBABG-SHTZXODSSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 369.49, ALogP 4.03, HBA 6, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): CO[C@H]1CC[C@H](Nc2cc(=O)n(C)c3c(C)cc(-c4cncs4)cc23)CC1
InChIKey: HJBLPDHCMRUFHW-WKILWMFISA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 383.52, ALogP 4.34, HBA 6, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): Cn1c(=O)cc(N[C@H]2CC[C@H](O)CC2)c2cc(-c3cncs3)ccc21
InChIKey: KEKZQVPNLJQCJI-HDJSIYSDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 355.46, ALogP 3.38, HBA 6, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): Cn1c(=O)cc(N)c2cc(-c3cncs3)ccc21
InChIKey: ZSSLQHTYYXEMJM-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 10773 nM (pChEMBL 4.96999979019165)
Descriptors: MW 257.32, ALogP 2.24, HBA 5, HBD 1, PSA 60.91, QED 0.73
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](Nc2ncnc3ccc(-c4cncs4)cc23)CC1
InChIKey: LVKIZZWITJCZAO-BJHJDKERSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 354.44, ALogP 3.81, HBA 6, HBD 2, PSA 88, QED 0.74
Compound (SMILES): O=C(O)[C@H]1CC[C@H](Nc2ncnc3ccc(-c4cncs4)cc23)CC1
InChIKey: LVKIZZWITJCZAO-AULYBMBSSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 354.44, ALogP 3.81, HBA 6, HBD 2, PSA 88, QED 0.74
Compound (SMILES): CS(=O)(=O)[C@H]1CC[C@H](Nc2ncnc3ccc(-c4cncs4)cc23)CC1
InChIKey: AEIHHQCRNRWFDR-HDJSIYSDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 388.52, ALogP 3.52, HBA 7, HBD 1, PSA 84.84, QED 0.74
Compound (SMILES): O=C1CCCN1[C@H]1CC[C@@H](Nc2ncnc3ccc(-c4cncs4)cc23)CC1
InChIKey: LPXYMTVRTJZZMF-IYBDPMFKSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 393.52, ALogP 4.1, HBA 6, HBD 1, PSA 71.01, QED 0.72
Compound (SMILES): O=C1CCCN1[C@H]1CC[C@H](Nc2ncnc3ccc(-c4cncs4)cc23)CC1
InChIKey: LPXYMTVRTJZZMF-WKILWMFISA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 393.52, ALogP 4.1, HBA 6, HBD 1, PSA 71.01, QED 0.72
Compound (SMILES): CCNc1ncnc2ccc(-c3cncs3)cc12
InChIKey: AMCACEZHPHGRQX-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 256.33, ALogP 3.19, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): CC(C)Nc1ncnc2ccc(-c3cncs3)cc12
InChIKey: ONOQEENCEVCQAR-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 270.36, ALogP 3.57, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CC(C)(C)Nc1ncnc2ccc(-c3cncs3)cc12
InChIKey: MTRMZJHBKHXWEO-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 284.39, ALogP 3.96, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): OCCNc1ncnc2ccc(-c3cncs3)cc12
InChIKey: WAIGMRDWHSXRKD-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 272.33, ALogP 2.16, HBA 6, HBD 2, PSA 70.93, QED 0.76
Compound (SMILES): COCCNc1ncnc2ccc(-c3cncs3)cc12
InChIKey: PHDMDAUUJRPHQA-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 > 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 286.36, ALogP 2.81, HBA 6, HBD 1, PSA 59.93, QED 0.73
Compound (SMILES): COc1cc(-c2cncs2)cc2c(Nc3ccc(F)c(Cl)c3)ncnc12
InChIKey: LFBXDZBYLPPAHI-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 386.84, ALogP 5.3, HBA 6, HBD 1, PSA 59.93, QED 0.52
Compound (SMILES): COc1cc(-c2cncs2)cc2c(Nc3ccc(C(N)=O)cc3)ncnc12
InChIKey: LOJCSTRHSDHULY-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 377.43, ALogP 3.6, HBA 7, HBD 2, PSA 103.02, QED 0.55
Compound (SMILES): Fc1ccc(Nc2ncnc3c(C(F)(F)F)cc(-c4cncs4)cc23)cc1Cl
InChIKey: OAYVTXJSLVPLQP-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.81, ALogP 6.31, HBA 5, HBD 1, PSA 50.7, QED 0.39
Compound (SMILES): NC(=O)c1ccc(Nc2ncnc3c(C(F)(F)F)cc(-c4cncs4)cc23)cc1
InChIKey: DMHJHSKVAFHFOT-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 415.4, ALogP 4.61, HBA 6, HBD 2, PSA 93.79, QED 0.51
Compound (SMILES): Cc1cc(-c2cncs2)cc2c(Nc3ccc(F)c(Cl)c3)ncnc12
InChIKey: BIFSNDSAGPUPAP-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 370.84, ALogP 5.6, HBA 5, HBD 1, PSA 50.7, QED 0.51
Compound (SMILES): Cc1cc(-c2cncs2)cc2c(Nc3ccc(F)c(Cl)c3)nc(O)nc12
InChIKey: MQZXDPKDXSHACX-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 386.84, ALogP 5.3, HBA 6, HBD 2, PSA 70.93, QED 0.5
Compound (SMILES): CO[C@H]1CC[C@H](Nc2nc(O)nc3c(C)cc(-c4cncs4)cc23)CC1
InChIKey: XPEBLJSPHXLWGT-HDJSIYSDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 370.48, ALogP 4.14, HBA 7, HBD 2, PSA 80.16, QED 0.72
Compound (SMILES): COCCO[C@H]1CC[C@H](Nc2nc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1
InChIKey: SOJGGKJWRAVHNW-WKILWMFISA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 414.53, ALogP 3.44, HBA 8, HBD 1, PSA 78.27, QED 0.6
Compound (SMILES): CO[C@H]1CC[C@H](Nc2nc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1
InChIKey: KYZOKRJDUREGKD-HDJSIYSDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 370.48, ALogP 3.43, HBA 7, HBD 1, PSA 69.04, QED 0.76
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](Nc2nc(C)nc3c(C(F)(F)F)cc(-c4cncs4)cc23)CC1
InChIKey: QADCFCAKUGGZJW-MQMHXKEQSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 449.5, ALogP 4.8, HBA 6, HBD 2, PSA 79.8, QED 0.6
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](Nc2nc(C(F)(F)F)nc3c(C)cc(-c4cncs4)cc23)CC1
InChIKey: AEOVRVHUZLTCMU-MQMHXKEQSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 449.5, ALogP 4.8, HBA 6, HBD 2, PSA 79.8, QED 0.6
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](Nc2nc(C)nc3c(C)cc(-c4cncs4)cc23)CC1
InChIKey: XQJZHWDHSXMPFF-KOMQPUFPSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 395.53, ALogP 4.09, HBA 6, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](Nc2cc(=O)[nH]c3ccc(-c4cncs4)cc23)CC1
InChIKey: FIQSZTRGRSNAMH-MQMHXKEQSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 382.49, ALogP 3.37, HBA 5, HBD 3, PSA 86.88, QED 0.65
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](Nc2cc(=O)[nH]c3c(C)cc(-c4cncs4)cc23)CC1
InChIKey: BVXZLOGAKHSZND-CTYIDZIISA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 396.52, ALogP 3.68, HBA 5, HBD 3, PSA 86.88, QED 0.63
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](Nc2cc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1
InChIKey: DLBNZKGJZYSGJF-CTYIDZIISA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 396.52, ALogP 3.38, HBA 6, HBD 2, PSA 76.02, QED 0.71
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](Nc2cc(=O)n(C)c3c(C)cc(-c4cncs4)cc23)CC1
InChIKey: DOPAYNPSNQQSRM-KOMQPUFPSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 410.54, ALogP 3.69, HBA 6, HBD 2, PSA 76.02, QED 0.69
Compound (SMILES): Fc1ccc(Nc2ccnc3ccc(-c4cncs4)cc23)cc1Cl
InChIKey: PJJIVROEUNEVOG-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 355.83, ALogP 5.89, HBA 4, HBD 1, PSA 37.81, QED 0.5