lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CCC1CN(C)c2cc(OC(=O)N(C)c3ccc(OC)cc3)ccc21.Cl
InChIKey: VNWPCFUKISXMLC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 120 mins by Ellman's method
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 398.46, ALogP 3.82, HBA 6, HBD 0, PSA 68.31, QED 0.69
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1NCC2CCC(=O)OC.Cl
InChIKey: VVXDWCFPUVRIPU-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BuChE after 120 mins by Ellman's method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 306.36, ALogP 2.6, HBA 5, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): CN(C)C(=O)Oc1cccc2c1CCN2.Cl
InChIKey: SIXHZFPXNVKJEC-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BuChE after 120 mins by Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 206.25, ALogP 1.72, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1CCN2.Cl
InChIKey: OXHZNBHPPOMDRM-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BuChE after 120 mins by Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 220.27, ALogP 2.11, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1CCN2CCC(=O)OC.Cl
InChIKey: QAXOVWJBIIWDPM-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BuChE after 120 mins by Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 306.36, ALogP 2.06, HBA 5, HBD 0, PSA 59.08, QED 0.78
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)N(C)CC2.Cl
InChIKey: IWLYRUWPCBRYPY-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BuChE after 120 mins by Ellman's method
Measurement: IC50 = 58700 nM (pChEMBL 4.230000019073486)
Descriptors: MW 234.3, ALogP 2.13, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)N(CCC(=O)OC)CC2.Cl
InChIKey: VAEXNFTZJHEBJB-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BuChE after 120 mins by Ellman's method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 306.36, ALogP 2.06, HBA 5, HBD 0, PSA 59.08, QED 0.78
Compound (SMILES): CCN(C)C(=O)Oc1cccc2[nH]cc(CCC(=O)OC)c12
InChIKey: VYEDEGWIJABQRY-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BuChE after 120 mins by Ellman's method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 304.35, ALogP 2.72, HBA 4, HBD 1, PSA 71.63, QED 0.86
Compound (SMILES): COc1ccc(Nc2cc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)cn3ncnc23)nc1OC
InChIKey: NOZNKSUEYWOQKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant spleen tyrosine kinase (360 to 635 amino acid residues) after 10 mins by scintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 510.51, ALogP 4.5, HBA 9, HBD 3, PSA 139.97, QED 0.28
Compound (SMILES): COc1ccc(Nc2cc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)nn3ccnc23)nc1OC
InChIKey: WJUBSMDLPZZQFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant spleen tyrosine kinase (360 to 635 amino acid residues) after 10 mins by scintillation counting analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 510.51, ALogP 4.5, HBA 9, HBD 3, PSA 139.97, QED 0.28
Compound (SMILES): COc1ccc(Nc2nc(N3CCCC(C(=O)Nc4ccc(C(=O)O)cc4)C3)nc3scnc23)cc1OC
InChIKey: KIBURXVYWQNVDV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant spleen tyrosine kinase (360 to 635 amino acid residues) after 10 mins by scintillation counting analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 534.6, ALogP 4.4, HBA 10, HBD 3, PSA 138.8, QED 0.3
Compound (SMILES): COc1ccc(Nc2nc(N3CCC(C(=O)Nc4ccc(C(=O)O)cc4)C3)nc3scnc23)cc1OC
InChIKey: MAAZZBJBEAVPAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant spleen tyrosine kinase (360 to 635 amino acid residues) after 10 mins by scintillation counting analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 520.57, ALogP 4.01, HBA 10, HBD 3, PSA 138.8, QED 0.31
Compound (SMILES): COc1ccc(Nc2nc(N3CCCC(NC(=O)c4ccc(C(=O)O)cc4)C3)nc3scnc23)cc1OC
InChIKey: JCBOMTUKQSSYTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant spleen tyrosine kinase (360 to 635 amino acid residues) after 10 mins by scintillation counting analysis
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 534.6, ALogP 3.94, HBA 10, HBD 3, PSA 138.8, QED 0.3
Compound (SMILES): COc1ccc(Nc2nc(N3CCC(NC(=O)c4ccc(C(=O)O)cc4)C3)nc3scnc23)cc1OC
InChIKey: GRGCZORIQMQMAN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant spleen tyrosine kinase (360 to 635 amino acid residues) after 10 mins by scintillation counting analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 520.57, ALogP 3.55, HBA 10, HBD 3, PSA 138.8, QED 0.32
Compound (SMILES): c1ccc(-c2cc(Nc3cccc(N4CCCCC4)n3)c3nccn3n2)cc1
InChIKey: MKOUOEYIRHMYJE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant spleen tyrosine kinase (360 to 635 amino acid residues) after 10 mins by scintillation counting analysis
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 370.46, ALogP 4.53, HBA 6, HBD 1, PSA 58.35, QED 0.57
Compound (SMILES): c1ccc(-c2cc(Nc3cccc(N4CCCC4)n3)c3nccn3n2)cc1
InChIKey: BUQDEURXPZKMSY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant spleen tyrosine kinase (360 to 635 amino acid residues) after 10 mins by scintillation counting analysis
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 356.43, ALogP 4.14, HBA 6, HBD 1, PSA 58.35, QED 0.6
Compound (SMILES): CC1CCCN1c1cccc(Nc2cc(-c3ccccc3)nn3ccnc23)n1
InChIKey: OLNOLIZABHZSEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant spleen tyrosine kinase (360 to 635 amino acid residues) after 10 mins by scintillation counting analysis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 370.46, ALogP 4.52, HBA 6, HBD 1, PSA 58.35, QED 0.57
Compound (SMILES): CC1CCCN1c1cccc(Nc2cc(-c3cccc(CO)c3)nn3ccnc23)n1
InChIKey: RRLDDDWFZGWTPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant spleen tyrosine kinase (360 to 635 amino acid residues) after 10 mins by scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 400.49, ALogP 4.02, HBA 7, HBD 2, PSA 78.58, QED 0.53
Compound (SMILES): CC1CCCN1c1cccc(Nc2cc(-c3cccc(CN)c3)nn3ccnc23)n1
InChIKey: SGEVJGXOSCBSTO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant spleen tyrosine kinase (360 to 635 amino acid residues) after 10 mins by scintillation counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 399.5, ALogP 3.98, HBA 7, HBD 2, PSA 84.37, QED 0.53
Compound (SMILES): NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIKey: TXGKRVFSSHPBAJ-JKSUJKDBSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant spleen tyrosine kinase (360 to 635 amino acid residues) after 10 mins by scintillation counting analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 393.45, ALogP 1.58, HBA 9, HBD 4, PSA 149.66, QED 0.49
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)nc3scnc23)cc1OC
InChIKey: GMIREKPIMOCOBW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant spleen tyrosine kinase (360 to 635 amino acid residues) after 10 mins by scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 527.56, ALogP 5.46, HBA 9, HBD 3, PSA 135.56, QED 0.24
Compound (SMILES): Nc1nnc(CCCCc2nnc(NC(=O)CC3CCCCC3)s2)s1
InChIKey: MXQSFTGBAARACZ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 380.54, ALogP 3.45, HBA 8, HBD 2, PSA 106.68, QED 0.68
Compound (SMILES): Cc1ccc(CC(=O)Nc2nnc(CCCCc3nnc(N)s3)s2)cc1
InChIKey: NHEGNIPJJVXZRN-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 388.52, ALogP 3.03, HBA 8, HBD 2, PSA 106.68, QED 0.57
Compound (SMILES): Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccc(F)cc3)s2)s1
InChIKey: YGEOOSFETYQQTI-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 392.49, ALogP 2.86, HBA 8, HBD 2, PSA 106.68, QED 0.57
Compound (SMILES): CC(C(=O)Nc1nnc(CCCCc2nnc(N)s2)s1)c1ccccc1
InChIKey: AUPUZWNUYOHJCV-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 388.52, ALogP 3.28, HBA 8, HBD 2, PSA 106.68, QED 0.57
Compound (SMILES): Nc1nnc(CCCCc2csc(NC(=O)Cc3ccccc3)n2)s1
InChIKey: CJLHEJSAONHLQV-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.51, ALogP 3.32, HBA 7, HBD 2, PSA 93.79, QED 0.59
Compound (SMILES): Nc1nnc(CCCCc2cnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: BSNGYWHHDXJRIP-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.51, ALogP 3.32, HBA 7, HBD 2, PSA 93.79, QED 0.59
Compound (SMILES): O=C(CCCCc1nnc(NC(=O)Cc2ccccc2)s1)NCCN1CCCC1
InChIKey: UPLGSCROHQZZQN-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 415.56, ALogP 2.64, HBA 6, HBD 2, PSA 87.22, QED 0.55
Compound (SMILES): CN(CCN1CCCC1)C(=O)CCCCc1nnc(NC(=O)Cc2ccccc2)s1
InChIKey: RNHDXBMZVDVMKB-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.59, ALogP 2.99, HBA 6, HBD 1, PSA 78.43, QED 0.56
Compound (SMILES): CN1CCCC1CCNC(=O)CCCCc1nnc(NC(=O)Cc2ccccc2)s1
InChIKey: TVNOCBBPVJZFOJ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 429.59, ALogP 3.03, HBA 6, HBD 2, PSA 87.22, QED 0.54
Compound (SMILES): O=C(CCCCc1nnc(NC(=O)Cc2ccccc2)s1)NCCN1CCCCC1
InChIKey: YWPVMHWBDCNCSQ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.59, ALogP 3.03, HBA 6, HBD 2, PSA 87.22, QED 0.54
Compound (SMILES): O=C(CCCCc1nnc(NC(=O)Cc2ccccc2)s1)NCCN1CCC(O)CC1
InChIKey: CTBJIWBDUSRRIE-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 445.59, ALogP 2.01, HBA 7, HBD 3, PSA 107.45, QED 0.46
Compound (SMILES): O=C(CCCCc1nnc(NC(=O)Cc2ccccc2)s1)NCCN1CCC(c2ccccc2)CC1
InChIKey: DXTWZKQUXJCHAK-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 505.69, ALogP 4.43, HBA 6, HBD 2, PSA 87.22, QED 0.36
Compound (SMILES): NCCNC(=O)CCCCc1nnc(NC(=O)Cc2ccccc2)s1
InChIKey: XMRXBBIEQTWEBM-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.47, ALogP 1.51, HBA 6, HBD 3, PSA 110, QED 0.56
Compound (SMILES): CCN(CC)CCNC(=O)CCCCc1nnc(NC(=O)Cc2ccccc2)s1
InChIKey: BQXRZSSCDCFBCO-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 417.58, ALogP 2.89, HBA 6, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): CC(C)(C)NC(=O)CCCCc1nnc(NC(=O)Cc2ccccc2)s1
InChIKey: SKQLTQRWTRSOHA-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 374.51, ALogP 3.35, HBA 5, HBD 2, PSA 83.98, QED 0.69
Compound (SMILES): CN(C(=O)CCCCc1nnc(NC(=O)Cc2ccccc2)s1)C(C)(C)C
InChIKey: OEBNSRGPLHSTFC-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 388.54, ALogP 3.69, HBA 5, HBD 1, PSA 75.19, QED 0.7
Compound (SMILES): O=C(CCCCc1nnc(NC(=O)Cc2ccccc2)s1)NCc1ccccc1
InChIKey: RRVFLTQRZWNEAI-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.53, ALogP 3.75, HBA 5, HBD 2, PSA 83.98, QED 0.5
Compound (SMILES): CN(C)c1ccc(CNC(=O)CCCCc2nnc(NC(=O)Cc3ccccc3)s2)cc1
InChIKey: OGIBXWXUHUMDQW-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 451.6, ALogP 3.81, HBA 6, HBD 2, PSA 87.22, QED 0.43
Compound (SMILES): O=C(CCCCc1nnc(NC(=O)Cc2ccccc2)s1)NCc1ccc(C(F)(F)F)cc1
InChIKey: BCMHLYUXZQOELD-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.52, ALogP 4.77, HBA 5, HBD 2, PSA 83.98, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: MDJIPXYRSZHCFS-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 524.7, ALogP 4.27, HBA 9, HBD 2, PSA 109.76, QED 0.27
Compound (SMILES): Nc1nnc(CCSCCc2nnc(N)s2)s1
InChIKey: AOAQKDDVWLOZFV-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 288.43, ALogP 1.07, HBA 9, HBD 2, PSA 103.6, QED 0.77
Compound (SMILES): COCCOC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: RYSKVOFRRQUFHA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 494.55, ALogP 2.34, HBA 9, HBD 0, PSA 111.16, QED 0.54
Compound (SMILES): CSC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: VUYATNXVIVXEMG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 466.56, ALogP 3.04, HBA 8, HBD 0, PSA 92.7, QED 0.68
Compound (SMILES): CCSC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: NIYMQIABTQSNEX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 480.59, ALogP 3.43, HBA 8, HBD 0, PSA 92.7, QED 0.64
Compound (SMILES): CC(C)SC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: DZGOEXQGQAVUPK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.61, ALogP 3.82, HBA 8, HBD 0, PSA 92.7, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCc3c(OC4CCN(C(=S)Sc5ccccc5)CC4)ncnc32)c(F)c1
InChIKey: MYRKKFMBHGLXIA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 544.7, ALogP 4.63, HBA 8, HBD 0, PSA 75.63, QED 0.34
Compound (SMILES): CCS(=O)(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: XCISDIBSRQQNSN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 484.58, ALogP 1.91, HBA 8, HBD 0, PSA 109.77, QED 0.61
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: RVRHOQRHZOCZSI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 498.6, ALogP 2.29, HBA 8, HBD 0, PSA 109.77, QED 0.6
Compound (SMILES): CN(C)S(=O)(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: WLDWEIRFAGLTMB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 499.59, ALogP 1.36, HBA 8, HBD 0, PSA 113.01, QED 0.59
Compound (SMILES): CN(C)C(=O)CN1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: YNEDDDKKMNFDFZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.56, ALogP 1.64, HBA 8, HBD 0, PSA 95.94, QED 0.62
Compound (SMILES): N#CN1CCC(O)CC1
InChIKey: OPBQHNZSOOLCPP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 126.16, ALogP -0.08, HBA 3, HBD 1, PSA 47.26, QED 0.46
Compound (SMILES): CC(C)c1noc(N2CCC(O)CC2)n1
InChIKey: SNAOGTUJDXPNEK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 211.26, ALogP 1.15, HBA 5, HBD 1, PSA 62.39, QED 0.79
Compound (SMILES): CC(C)c1noc(N2CCC(Oc3ncnc4c3CCN4c3ccc(S(C)(=O)=O)cc3F)CC2)n1
InChIKey: OBQCWJUHMUOTDP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 502.57, ALogP 3.27, HBA 10, HBD 0, PSA 114.55, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCc3c(OC4CCN(C5=NCCCN5)CC4)ncnc32)c(F)c1
InChIKey: MXBGPRDNTMKUEO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 474.56, ALogP 1.91, HBA 9, HBD 1, PSA 100.02, QED 0.72
Compound (SMILES): Cc1nc(OC2CCN(C(=O)OC(C)(C)C)CC2)c2c(n1)N(c1ccc(S(C)(=O)=O)cc1F)CC2
InChIKey: CRLRBSUPLCICHP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 506.6, ALogP 3.8, HBA 8, HBD 0, PSA 101.93, QED 0.62
Compound (SMILES): Cc1nc(OC2CCN(C(=O)OC(C)C)CC2)c2c(n1)N(c1ccc(S(C)(=O)=O)cc1F)CC2
InChIKey: IXIXBJYVCHGFSQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.57, ALogP 3.41, HBA 8, HBD 0, PSA 101.93, QED 0.63
Compound (SMILES): Cc1nc(OC2CCN(c3nc(C(C)C)no3)CC2)c2c(n1)N(c1ccc(S(C)(=O)=O)cc1F)CC2
InChIKey: XPEORQJWZSQTIR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 516.6, ALogP 3.58, HBA 10, HBD 0, PSA 114.55, QED 0.48
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2nc(N)nc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: XJZUAJIIQIKIBN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 493.56, ALogP 2.68, HBA 9, HBD 1, PSA 127.95, QED 0.67
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2cccc3c2CCN3c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: DMWMGLDPBZHNNM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.58, ALogP 4.17, HBA 6, HBD 0, PSA 76.15, QED 0.67
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: HCCOWIAORWVUEZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 478.55, ALogP 3.1, HBA 8, HBD 0, PSA 101.93, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2cccc3c2ccn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: NECPZPFCWSYRMX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 470.59, ALogP 4.81, HBA 6, HBD 0, PSA 77.84, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2cccc3c2CCN3c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: OFTFVGGLZNKFEV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 472.61, ALogP 4.56, HBA 6, HBD 0, PSA 76.15, QED 0.65
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2cccc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: CSTJDIBPZQLFMP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 476.57, ALogP 4.31, HBA 6, HBD 0, PSA 76.15, QED 0.64
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: MWNOKVHJCIHTIX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 460.56, ALogP 2.96, HBA 8, HBD 0, PSA 101.93, QED 0.67
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(C#N)cc2F)CC1
InChIKey: WKZCKDQEXVWDDI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 425.46, ALogP 3.57, HBA 7, HBD 0, PSA 91.58, QED 0.74
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(-c3nccs3)cc2F)CC1
InChIKey: NWTGCVSFINLOGB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 483.57, ALogP 4.82, HBA 8, HBD 0, PSA 80.68, QED 0.51
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(-c3cccn3C)cc2F)CC1
InChIKey: CBBJTAPLBBGMKR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.56, ALogP 4.7, HBA 7, HBD 0, PSA 72.72, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: CPFBGJDRVUGVPO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.57, ALogP 3.49, HBA 8, HBD 0, PSA 101.93, QED 0.64
Compound (SMILES): COC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: IYPJRHVRZMQIPD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 450.49, ALogP 2.32, HBA 8, HBD 0, PSA 101.93, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: CZKSNHUNJRGKKQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 464.52, ALogP 2.71, HBA 8, HBD 0, PSA 101.93, QED 0.67
Compound (SMILES): COc1cc2c(cc1O)-c1c(c3cc(OC)c(OC)cc3c(=O)n1CCCN1CCOCC1)C2=O
InChIKey: MKFHINAHSFBTBD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant TDP1 assessed as hydrolysis of N14Y to N14P after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 480.52, ALogP 2.67, HBA 9, HBD 1, PSA 99.46, QED 0.43
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccncc3)ccc12
InChIKey: LULSEOAIFJKNBV-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.37, ALogP 3.4, HBA 5, HBD 1, PSA 89.63, QED 0.68
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc4ccccc4c3)ccc12
InChIKey: REFNXELMZAZXNX-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.45, ALogP 5.16, HBA 4, HBD 1, PSA 76.74, QED 0.45
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc4ccc(Cl)cc4n3)ccc12
InChIKey: STRORUAJCXLTID-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 437.88, ALogP 5.21, HBA 5, HBD 1, PSA 89.63, QED 0.42
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3ccc4ccc(Cl)cc4n3)ccc12
InChIKey: JGESENKRFIEGLJ-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.85, ALogP 4.9, HBA 5, HBD 1, PSA 89.63, QED 0.44
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3nccc4ccccc34)ccc12
InChIKey: WMTLHEDQXGFQSL-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.43, ALogP 4.55, HBA 5, HBD 1, PSA 89.63, QED 0.48
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3nccc4ccccc34)ccc12
InChIKey: QTGFXKONNUKUOK-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.41, ALogP 4.25, HBA 5, HBD 1, PSA 89.63, QED 0.5
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3c4ccccc4cc4ccccc34)ccc12
InChIKey: QNCCDPWZRVCIGK-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 452.51, ALogP 6.31, HBA 4, HBD 1, PSA 76.74, QED 0.24
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3-c3ccccc3)ccc12
InChIKey: GIUYYRYSWKNZFZ-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 428.48, ALogP 5.67, HBA 4, HBD 1, PSA 76.74, QED 0.38
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3ccccc3-c3ccccc3)ccc12
InChIKey: BGTCTHFGFFJJOR-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 414.46, ALogP 5.36, HBA 4, HBD 1, PSA 76.74, QED 0.41
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3cccc(-c4ccccc4)c3)ccc12
InChIKey: MBOVTVNTQLFZGC-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 414.46, ALogP 5.36, HBA 4, HBD 1, PSA 76.74, QED 0.41
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3cccc(-c4ccccc4)c3)ccc12
InChIKey: IRPTXRSHRFVWMZ-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 428.48, ALogP 5.67, HBA 4, HBD 1, PSA 76.74, QED 0.38
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3ccc(-c4ccccc4)cc3)ccc12
InChIKey: DMVPDJZJSIIZFK-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 414.46, ALogP 5.36, HBA 4, HBD 1, PSA 76.74, QED 0.41
Compound (SMILES): O=C(O)C[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: OMAPWASVHLHIRY-NQSCKRDGSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Activity at p53 in human SJSA1 cells assessed as induction of p21 mRNA expression after 7 hrs by qRT-PCR analysis in presence of 10% human serum
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 432.35, ALogP 5.55, HBA 2, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(-n2c(-c3cccnc3N)nc3cccnc32)cc1
InChIKey: UWILEVIFKOTKNY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 344.38, ALogP 3.02, HBA 6, HBD 2, PSA 98.72, QED 0.6
Compound (SMILES): Nc1ccc(-n2c(-c3cccnc3N)nc3cccnc32)cc1
InChIKey: KNEPJZSAROVRPH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 302.34, ALogP 2.65, HBA 6, HBD 2, PSA 95.64, QED 0.55
Compound (SMILES): Nc1ncccc1-c1nc2cccnc2n1-c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: STYFGBVKSGWGAE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 406.45, ALogP 4.32, HBA 6, HBD 2, PSA 98.72, QED 0.46
Compound (SMILES): CC/C(=C\C=C\C(O)(C(F)(F)F)C(F)(F)F)c1cccc(CCc2ccc(CO)c(CO)c2)c1
InChIKey: GDMSFPQHUTVPQR-XFNPMVETSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of full length human VDR expressed in human HeLa cells assessed as increase in CYP24 transcription after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 488.47, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.32
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCCCCOc1ccc(-c2nn[nH]n2)cc1
InChIKey: JPXAIORZGBCHIB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human PDE4C1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 546.67, ALogP 5.41, HBA 8, HBD 1, PSA 114.82, QED 0.25
Compound (SMILES): CCOc1ccc2c(C(C)C)cc(-c3cc4ccccc4nc3N3CCCC3)cc2n1
InChIKey: SWGZWBMKPMUYCA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of GST-tagged recombinant Bcl-XL interaction with biotinylated Bim peptide by ELISA based competitive binding assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 411.55, ALogP 6.57, HBA 4, HBD 0, PSA 38.25, QED 0.37
Compound (SMILES): CCOc1ccc2c(C(C)C)cc(-c3cc4ccccc4nc3N3CCOCC3)cc2n1
InChIKey: RSTOHUDMHLBFLR-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of GST-tagged recombinant Bcl-XL interaction with biotinylated Bim peptide by ELISA based competitive binding assay
Measurement: EC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 427.55, ALogP 5.81, HBA 5, HBD 0, PSA 47.48, QED 0.4
Compound (SMILES): CCCOc1ccc2c(C(C)C)cc(-c3cc4ccccc4nc3N3CCOCC3)cc2n1
InChIKey: YBYGFAJBPVSJHP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged recombinant Bcl2 interaction with biotinylated Bim peptide by ELISA based competitive binding assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 441.58, ALogP 6.2, HBA 5, HBD 0, PSA 47.48, QED 0.36
Compound (SMILES): CCCOc1nc2ccccc2cc1-c1cc(C(C)C)c2ccc(N3CCOCC3)nc2c1
InChIKey: NNSULNYBTSFDTD-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of GST-tagged recombinant Bfl1 interaction with biotinylated Bim peptide by ELISA based competitive binding assay
Measurement: EC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 441.58, ALogP 6.2, HBA 5, HBD 0, PSA 47.48, QED 0.36
Compound (SMILES): CC(C)c1cc(-c2cc3ccccc3nc2N2CCCC2)cc2nc(N3CCCC3)ccc12
InChIKey: DSHIYQICPHMNAF-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of GST-tagged recombinant Bfl1 interaction with biotinylated Bim peptide by ELISA based competitive binding assay
Measurement: EC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 436.6, ALogP 6.77, HBA 4, HBD 0, PSA 32.26, QED 0.35
Compound (SMILES): Nc1cc2c(cn1)[nH]c1ccccc12
InChIKey: UGMPOJSWOINMDE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type B receptor in guinea pig brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 183.21, ALogP 2.3, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(C#N)o4)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(OC(=O)NCc3ccccc3)cc2)cc1
InChIKey: UNJUKEICOWKRIH-MGBGTMOVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using [3H]farnesyldiphosphate
Measurement: IC50 > 9700 nM (pChEMBL 5.013000011444092)
Descriptors: MW 742.86, ALogP 6.67, HBA 10, HBD 1, PSA 142.93, QED 0.15
Compound (SMILES): COc1nn(-c2ccc(Oc3ccccc3)cc2)c(=O)o1
InChIKey: YAKCIFSNRAIAJM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 284.27, ALogP 2.63, HBA 6, HBD 0, PSA 66.49, QED 0.74
Compound (SMILES): COc1nn(-c2cccc(Oc3ccccc3)c2)c(=O)o1
InChIKey: MAWQNKAJQQKDTD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 284.27, ALogP 2.63, HBA 6, HBD 0, PSA 66.49, QED 0.74
Compound (SMILES): Cc1ccccc1Nc1nc2ccc(-c3cc(C)c(O)c(C)c3)cn2n1
InChIKey: CYMPDYIXOHNZGG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild-type LRRK2 (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 344.42, ALogP 4.77, HBA 5, HBD 2, PSA 62.45, QED 0.56
Compound (SMILES): CNc1nc(Nc2ccccc2)ncc1Cl
InChIKey: IJRGXRBCVBGGOP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 234.69, ALogP 2.92, HBA 4, HBD 2, PSA 49.84, QED 0.86
Compound (SMILES): CNc1nc(Nc2ccccc2C)ncc1Cl
InChIKey: RPZCYZBODRXSDA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 248.72, ALogP 3.22, HBA 4, HBD 2, PSA 49.84, QED 0.88
Compound (SMILES): CNc1nc(Nc2ccccc2OC)ncc1Cl
InChIKey: AGIGZRMODPEFNF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 264.72, ALogP 2.92, HBA 5, HBD 2, PSA 59.07, QED 0.89
Compound (SMILES): CNc1nc(Nc2ccccc2Br)ncc1Cl
InChIKey: BDPAGGPRSHCHGI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 313.59, ALogP 3.68, HBA 4, HBD 2, PSA 49.84, QED 0.91
Compound (SMILES): CNc1nc(Nc2ccccc2OC(F)F)ncc1Cl
InChIKey: BFPOUUNMLVVJLL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 300.7, ALogP 3.52, HBA 5, HBD 2, PSA 59.07, QED 0.88
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2C)ncc1Cl
InChIKey: QUNPHSMWVSWDRP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 361.83, ALogP 2.7, HBA 6, HBD 2, PSA 79.38, QED 0.87
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2Br)ncc1Cl
InChIKey: NEUJQPMKQRSGQT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 426.7, ALogP 3.15, HBA 6, HBD 2, PSA 79.38, QED 0.78
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Br
InChIKey: CSRXXMNHPVLQFD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 422.28, ALogP 2.51, HBA 7, HBD 2, PSA 88.61, QED 0.77
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1F
InChIKey: KRGRTZALKQUTRT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 361.38, ALogP 1.88, HBA 7, HBD 2, PSA 88.61, QED 0.84