lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(CCCC(F)(F)F)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: NNXVNEVQUIYSKU-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 433.4, ALogP 5.34, HBA 4, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): CC(=O)NCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIKey: ZZAITVDFADQYRZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.43, ALogP 3.13, HBA 5, HBD 2, PSA 85.25, QED 0.68
Compound (SMILES): Cc1nn(CCNS(C)(=O)=O)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: SCVQQVJDGZGNKY-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 444.49, ALogP 2.54, HBA 6, HBD 2, PSA 102.32, QED 0.61
Compound (SMILES): Cc1nn(CCC#N)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: HUPHQPAIUGUHQA-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 376.39, ALogP 3.91, HBA 5, HBD 1, PSA 79.94, QED 0.75
Compound (SMILES): Cc1nn(CC(F)(F)CO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: YPCPZZOTKIPGMW-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 417.39, ALogP 3.62, HBA 5, HBD 2, PSA 76.38, QED 0.66
Compound (SMILES): Cc1nn(CC(F)(F)CCO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: PEKALRYAPXRXBV-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 431.41, ALogP 4.01, HBA 5, HBD 2, PSA 76.38, QED 0.62
Compound (SMILES): Cc1nn(CCC(C)(F)F)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: AXLNGHICNRTHMP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 415.42, ALogP 5.04, HBA 4, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): Cc1nn(CCC(F)(F)CO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: OGSPIWHEYKHMLA-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 431.41, ALogP 4.01, HBA 5, HBD 2, PSA 76.38, QED 0.62
Compound (SMILES): O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1
InChIKey: DVVVOLSRHWJCHV-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Mus musculus
UniProt: Q9DC28
Assay: Inhibition of GST-tagged mouse CK1delta transcription variant 2 mutant expressed in Escherichia coli at 37 degC for 2 hrs using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 55880 nM (pChEMBL 4.25)
Descriptors: MW 527.39, ALogP 4.74, HBA 8, HBD 3, PSA 127.46, QED 0.32
Compound (SMILES): COc1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
InChIKey: KIXUMWAIYCKDQQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat CK1delta by radiometric protein kinase filter binding assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 347.28, ALogP 3.15, HBA 5, HBD 2, PSA 85.47, QED 0.76
Compound (SMILES): COc1cncc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
InChIKey: HXESGMYSKDHCFX-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 348.27, ALogP 2.54, HBA 6, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): COc1cc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ccn1
InChIKey: BUHKALAIXMRFQQ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.27, ALogP 2.54, HBA 6, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): CN(C)c1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
InChIKey: SMLSSWCSSCTQSJ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat CK1delta by radiometric protein kinase filter binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 360.32, ALogP 3.2, HBA 5, HBD 2, PSA 79.48, QED 0.75
Compound (SMILES): CN(C)c1cc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ccn1
InChIKey: VCOIFZFTTRCGTJ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 361.31, ALogP 2.6, HBA 6, HBD 2, PSA 92.37, QED 0.75
Compound (SMILES): O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1cccc(OC(F)F)c1
InChIKey: MESYSWLGSUWXIQ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 383.26, ALogP 3.74, HBA 5, HBD 2, PSA 85.47, QED 0.67
Compound (SMILES): COC(=O)c1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
InChIKey: ZBTJUODXIFKNPD-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 375.29, ALogP 2.92, HBA 6, HBD 2, PSA 102.54, QED 0.68
Compound (SMILES): O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1cccc(-c2nnn[nH]2)c1
InChIKey: DRZUBQLBUDBSAP-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 385.29, ALogP 2.32, HBA 7, HBD 3, PSA 130.7, QED 0.49
Compound (SMILES): O=C(Nc1nc2ccc(C(F)(F)F)cc2[nH]1)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1
InChIKey: GUWQZSKMUJFZMM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1delta transcription variant 1 using GST-tagged mouse p53 (1 to 64 residues) as substrate in presence of radiolabelled-ATP by Cherenkov counting method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 515.4, ALogP 5.44, HBA 6, HBD 3, PSA 109, QED 0.31
Compound (SMILES): COc1ccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1
InChIKey: IUGOVLRITPUNEM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat CK1delta by radiometric protein kinase filter binding assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 347.28, ALogP 3.15, HBA 5, HBD 2, PSA 85.47, QED 0.76
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1
InChIKey: GFGPGUDTEVHMGO-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat CK1delta by radiometric protein kinase filter binding assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.32, ALogP 3.2, HBA 5, HBD 2, PSA 79.48, QED 0.75
Compound (SMILES): C[N+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69.[Cl-].[Cl-]
InChIKey: UAMHUVZCGJSLHZ-BNPBCFNTSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid scintillation counting
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 614.83, ALogP 4.36, HBA 4, HBD 2, PSA 46.94, QED 0.39
Compound (SMILES): C[N+]12CC[C@@]34c5ccccc5N5[C@@H]6OC=C7C[N+]8(C)CC[C@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@@H]32)[C@@H]%11[C@H]54)[C@H]9[C@H]6[C@H]7C[C@@H]%108.[I-].[I-]
InChIKey: SIEVQGMWOMEGBR-IVTOCARJSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid scintillation counting
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 600.81, ALogP 4.51, HBA 4, HBD 0, PSA 24.94, QED 0.33
Compound (SMILES): C=CC[N+]12CC[C@@]34c5ccccc5N5[C@@H]6OC=C7C[N+]8(CC=C)CC[C@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@@H]32)[C@@H]%11[C@H]54)[C@H]9[C@H]6[C@H]7C[C@@H]%108.[Br-].[Br-]
InChIKey: ITPDHWYERZYIQU-QPFROQJOSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid scintillation counting
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 652.88, ALogP 5.63, HBA 4, HBD 0, PSA 24.94, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(C[N+]23CC[C@@]45c6ccccc6N6[C@@H]7OC=C8C[N+]9(Cc%10ccc([N+](=O)[O-])cc%10)CC[C@]%10%11c%12ccccc%12N([C@@H]%12OCC=C(C2)[C@H](C[C@@H]43)[C@@H]%12[C@H]65)[C@H]%10[C@H]7[C@H]8C[C@@H]%119)cc1.[Br-].[Br-]
InChIKey: WHKGBLISPRADIX-RFKPOCFHSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid scintillation counting
Measurement: EC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 843, ALogP 7.47, HBA 8, HBD 0, PSA 111.22, QED 0.09
Compound (SMILES): CC[C@@H]1CN2CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@@H]8N(CC[C@@]89c8ccccc8N(/C=C(/[C@H]1C[C@H]23)[C@H]54)[C@@H]69)C[C@H]7CCO
InChIKey: QAVRQLXVMMTXOP-NILLWRJDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid scintillation counting
Measurement: EC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 572.8, ALogP 5.26, HBA 5, HBD 1, PSA 33.19, QED 0.54
Compound (SMILES): CC[C@@H]1C[N+]2(C)CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C[C@H]7CCO)c7ccccc7N(/C=C(/[C@H]1C[C@@H]32)[C@H]54)[C@@H]69.[I-].[I-]
InChIKey: MSWAYBGFOQYASG-SXEIMUORSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid scintillation counting
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 602.87, ALogP 5.55, HBA 3, HBD 1, PSA 26.71, QED 0.47
Compound (SMILES): C=CC[N+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(CC=C)C[C@H]7CCO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)[C@H](CC)C2)[C@H]54)[C@@H]69.[Br-].[Br-]
InChIKey: IJIRRGHTZSHFPY-SKYHGZCBSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid scintillation counting
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 654.94, ALogP 6.66, HBA 3, HBD 1, PSA 26.71, QED 0.27
Compound (SMILES): CC[C@@H]1CN2CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@@H]8N(CC[C@@]89c8ccccc8N(/C=C(/[C@H]1C[C@H]23)[C@H]54)[C@@H]69)C[C@H]7CC
InChIKey: KBVQIFPNHGTIQV-NILLWRJDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid scintillation counting
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 556.8, ALogP 6.29, HBA 4, HBD 0, PSA 12.96, QED 0.43
Compound (SMILES): CC[C@@H]1C[N+]2(C)CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C[C@H]7CC)c7ccccc7N(/C=C(/[C@H]1C[C@@H]32)[C@H]54)[C@@H]69.[I-].[I-]
InChIKey: MCBVXLOPMMJBLS-SXEIMUORSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid scintillation counting
Measurement: EC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 586.87, ALogP 6.58, HBA 2, HBD 0, PSA 6.48, QED 0.37
Compound (SMILES): C=CC[N+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(CC=C)C[C@H]7CC)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)[C@H](CC)C2)[C@H]54)[C@@H]69.[Br-].[Br-]
InChIKey: CHMFXMOIXRFSOW-SKYHGZCBSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid scintillation counting
Measurement: EC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 638.94, ALogP 7.69, HBA 2, HBD 0, PSA 6.48, QED 0.24
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)c1
InChIKey: AARSEFXVCWMMKV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 309.33, ALogP 1.86, HBA 4, HBD 2, PSA 84.08, QED 0.77
Compound (SMILES): COc1cccc(CNC(=O)c2nc3cccc(C)c3c(=O)[nH]2)c1
InChIKey: WIKLMKXCZSVVKK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 323.35, ALogP 2.17, HBA 4, HBD 2, PSA 84.08, QED 0.77
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(C)cc3c(=O)[nH]2)c1
InChIKey: UIQPCRVISURTNS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 323.35, ALogP 2.17, HBA 4, HBD 2, PSA 84.08, QED 0.77
Compound (SMILES): COc1cccc(CCC(O)c2nc3ccc(C)cc3c(=O)[nH]2)c1
InChIKey: CMOTYRWCMLXWLA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 2.91, HBA 4, HBD 2, PSA 75.21, QED 0.76
Compound (SMILES): COc1cccc(CNCc2nc3ccc(C)cc3c(=O)[nH]2)c1
InChIKey: QGDJZPKWNFFIOT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 2.53, HBA 4, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): COc1cccc(CC(=O)Nc2nc3ccc(C)cc3c(=O)[nH]2)c1
InChIKey: ACBQOZROXNTLCH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 2.42, HBA 4, HBD 2, PSA 84.08, QED 0.77
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(C)c3c(=O)[nH]2)c1
InChIKey: KTASZCQNPZRXCW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 329.38, ALogP 2.23, HBA 5, HBD 2, PSA 84.08, QED 0.77
Compound (SMILES): COc1cccc(CNC(=O)c2nc3sc(C)c(C)c3c(=O)[nH]2)c1
InChIKey: UUVXPBWBRGSPKZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 343.41, ALogP 2.54, HBA 5, HBD 2, PSA 84.08, QED 0.76
Compound (SMILES): COc1cccc(CNC(=O)c2nc3sc(C)cc3c(=O)[nH]2)c1
InChIKey: KQRXGMWNYNPXDQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 329.38, ALogP 2.23, HBA 5, HBD 2, PSA 84.08, QED 0.77
Compound (SMILES): COc1cccc(CNC(=O)c2nc3csc(C)c3c(=O)[nH]2)c1
InChIKey: BUQBGKBPZHVKRF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 329.38, ALogP 2.23, HBA 5, HBD 2, PSA 84.08, QED 0.77
Compound (SMILES): COc1cccc(CNC(=O)c2nc3c(cc(C)n3C)c(=O)[nH]2)c1
InChIKey: KPNIESKPDDKLQX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 326.36, ALogP 1.51, HBA 5, HBD 2, PSA 89.01, QED 0.76
Compound (SMILES): COc1cccc(CNC(=O)c2nc3oc(C)c(C)c3c(=O)[nH]2)c1
InChIKey: JPBBHSUAQAWXHO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 327.34, ALogP 2.07, HBA 5, HBD 2, PSA 97.22, QED 0.76
Compound (SMILES): COc1cccc(CNC(=O)c2nc3sccc3c(=O)[nH]2)c1
InChIKey: JBLVGKQIAQNLEM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 315.35, ALogP 1.92, HBA 5, HBD 2, PSA 84.08, QED 0.77
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccsc3c(=O)[nH]2)c1
InChIKey: OGXYBTIUHLJOKO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 315.35, ALogP 1.92, HBA 5, HBD 2, PSA 84.08, QED 0.77
Compound (SMILES): COc1cccc(CNC(=O)c2nc3c(c(C)nn3C)c(=O)[nH]2)c1
InChIKey: SNZDISBOFDJZQE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 327.34, ALogP 0.9, HBA 6, HBD 2, PSA 101.9, QED 0.74
Compound (SMILES): COc1cccc(CNC(=O)c2nc3cnccc3c(=O)[nH]2)c1
InChIKey: RXDZSKPIHGVXOC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 310.31, ALogP 1.26, HBA 5, HBD 2, PSA 96.97, QED 0.76
Compound (SMILES): COc1cccc(CNC(=O)c2nc3onc(C)c3c(=O)[nH]2)c1
InChIKey: IPEOVTMHXAYGKM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 314.3, ALogP 1.16, HBA 6, HBD 2, PSA 110.11, QED 0.75
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ncccc3c(=O)[nH]2)c1
InChIKey: RQGQQGMCHUKSDE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 310.31, ALogP 1.26, HBA 5, HBD 2, PSA 96.97, QED 0.76
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccccc4)c3c(=O)[nH]2)c1
InChIKey: JSYCWYGCWPUYSY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 435.51, ALogP 3.64, HBA 6, HBD 2, PSA 93.31, QED 0.44
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(F)cc4)c3c(=O)[nH]2)c1
InChIKey: VZRVVPSBDIALQP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 453.5, ALogP 3.78, HBA 6, HBD 2, PSA 93.31, QED 0.42
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(CO)cc4)c3c(=O)[nH]2)c1
InChIKey: VLLLXGJPGWTEHU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 465.53, ALogP 3.13, HBA 7, HBD 3, PSA 113.54, QED 0.35
Compound (SMILES): COCc1ccc(COCc2csc3nc(C(=O)NCc4cccc(OC)c4)[nH]c(=O)c23)cc1
InChIKey: RTIBCEGUDLBWSW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 479.56, ALogP 3.79, HBA 7, HBD 2, PSA 102.54, QED 0.36
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C#N)cc4)c3c(=O)[nH]2)c1
InChIKey: ZLNFRXBYCZFBMI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 460.52, ALogP 3.51, HBA 7, HBD 2, PSA 117.1, QED 0.42
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(N)=O)cc4)c3c(=O)[nH]2)c1
InChIKey: BYKRNLFTDCQMFW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 478.53, ALogP 2.74, HBA 7, HBD 3, PSA 136.4, QED 0.34
Compound (SMILES): CNC(=O)c1ccc(COCc2csc3nc(C(=O)NCc4cccc(OC)c4)[nH]c(=O)c23)cc1
InChIKey: XRVYXOPVSGAELN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 492.56, ALogP 3, HBA 7, HBD 3, PSA 122.41, QED 0.33
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(CN(C)Cc4ccccc4)c3c(=O)[nH]2)c1
InChIKey: FITQSJBSXMDHOS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: MMP inhibition assay (MMP13)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 448.55, ALogP 3.56, HBA 6, HBD 2, PSA 87.32, QED 0.43
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(CC(=O)Nc4ccccc4)c3c(=O)[nH]2)c1
InChIKey: CJGGFMKXKLWKKP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 448.5, ALogP 3.1, HBA 6, HBD 3, PSA 113.18, QED 0.4
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(CNC(=O)c4ccccc4)c3c(=O)[nH]2)c1
InChIKey: UDNFOSNJEJROIQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 448.5, ALogP 2.85, HBA 6, HBD 3, PSA 113.18, QED 0.4
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(C(=O)NCc4ccccc4)c3c(=O)[nH]2)c1
InChIKey: RJDMHZAXFSSFQP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 448.5, ALogP 2.85, HBA 6, HBD 3, PSA 113.18, QED 0.4
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(NC(=O)Cc4ccccc4)c3c(=O)[nH]2)c1
InChIKey: UGULCVOOFKSZON-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 448.5, ALogP 3.1, HBA 6, HBD 3, PSA 113.18, QED 0.4
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(NC(=O)Cc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: ANZKOKJZQMPKFT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 492.51, ALogP 2.8, HBA 7, HBD 4, PSA 150.48, QED 0.3
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(CSCc4ccccc4)c3c(=O)[nH]2)c1
InChIKey: PPCNPOBPAYKEDY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 451.57, ALogP 4.36, HBA 6, HBD 2, PSA 84.08, QED 0.42
Compound (SMILES): COc1cccc(CNC(=O)c2nc3[nH]c(C)cc3c(=O)[nH]2)c1
InChIKey: TYPCKUZMTVATJX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 312.33, ALogP 1.5, HBA 4, HBD 3, PSA 99.87, QED 0.68
Compound (SMILES): COc1cccc(CCC(=O)c2nc3ccc(C)cc3c(=O)[nH]2)c1
InChIKey: PDVHEDQOHGFDFR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 322.36, ALogP 3.06, HBA 4, HBD 1, PSA 72.05, QED 0.73
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2cccc(C)c2c1=O
InChIKey: USGTZGHSLBEZMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 444.54, ALogP 2.27, HBA 7, HBD 2, PSA 124.15, QED 0.33
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccc(C)cc2c1=O
InChIKey: NYFVHWIDFHODBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 444.54, ALogP 2.27, HBA 7, HBD 2, PSA 124.15, QED 0.33
Compound (SMILES): Cc1ccc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3)c(=O)c2c1
InChIKey: SOXIKKXMABTAJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 494.6, ALogP 3.13, HBA 7, HBD 2, PSA 124.15, QED 0.3
Compound (SMILES): Cc1cccc2c(=O)n(Cc3ccccc3)c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc12
InChIKey: KAZSBNROHFSOEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2078 nM (pChEMBL 5.679999828338623)
Descriptors: MW 494.6, ALogP 3.13, HBA 7, HBD 2, PSA 124.15, QED 0.3
Compound (SMILES): COc1ccc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3)c(=O)c2c1
InChIKey: KOHVUFMOGBQGDW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4761 nM (pChEMBL 5.320000171661377)
Descriptors: MW 510.6, ALogP 2.83, HBA 8, HBD 2, PSA 133.38, QED 0.28
Compound (SMILES): COc1cccc2c(=O)n(Cc3ccccc3)c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc12
InChIKey: BXHGCLVDIZRORX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5432 nM (pChEMBL 5.260000228881836)
Descriptors: MW 510.6, ALogP 2.83, HBA 8, HBD 2, PSA 133.38, QED 0.28
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccc([N+](=O)[O-])cc2c1=O
InChIKey: FHYMCTSQBPCJPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 475.51, ALogP 1.87, HBA 9, HBD 2, PSA 167.29, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3c(=O)n2Cc2ccccc2)cc1
InChIKey: HDMFQIWJTOEJRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3371 nM (pChEMBL 5.46999979019165)
Descriptors: MW 525.57, ALogP 2.73, HBA 9, HBD 2, PSA 167.29, QED 0.15
Compound (SMILES): Cc1cc(-c2cc(C(N)=O)n[nH]2)c(C)s1
InChIKey: KLVHCUPVBQYXJT-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human sPLA2X using 1,2-bis(heptanoylthio) glycerophosphocholine substrate incubated for 30 mins
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 221.28, ALogP 1.85, HBA 3, HBD 2, PSA 71.77, QED 0.81
Compound (SMILES): O=C(O)c1ccc(-n2ncc3ccccc3c2=O)cc1
InChIKey: OQMJTTODFHRUPH-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Binding affinity to sPLA2X (unknown origin) by NMR spectroscopy based displacement assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.26, ALogP 2.08, HBA 4, HBD 1, PSA 72.19, QED 0.77
Compound (SMILES): O=C(O)c1csc(-c2ccc3c(c2)CCO3)n1
InChIKey: NOUOFPSRFBTJCH-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Binding affinity to sPLA2X (unknown origin) by NMR spectroscopy based displacement assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 247.28, ALogP 2.44, HBA 4, HBD 1, PSA 59.42, QED 0.89
Compound (SMILES): Cc1sc(C(C)C)cc1-c1cc(C(N)=O)n[nH]1
InChIKey: HNFWQKIDSQPNQF-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human sPLA2X using 1,2-bis(heptanoylthio) glycerophosphocholine substrate incubated for 30 mins
Measurement: IC50 < 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 249.34, ALogP 2.67, HBA 3, HBD 2, PSA 71.77, QED 0.88
Compound (SMILES): Cc1sc2ccccc2c1-c1cc(C(N)=O)n[nH]1
InChIKey: XMUAVBWANVEZHQ-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human sPLA2X using 1,2-bis(heptanoylthio) glycerophosphocholine substrate incubated for 30 mins
Measurement: IC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 257.32, ALogP 2.7, HBA 3, HBD 2, PSA 71.77, QED 0.74
Compound (SMILES): Cc1sc(-c2ccccc2)cc1-c1cc(C(N)=O)n[nH]1
InChIKey: PAIWNBNKGWTCEA-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human sPLA2X using 1,2-bis(heptanoylthio) glycerophosphocholine substrate incubated for 30 mins
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 283.36, ALogP 3.21, HBA 3, HBD 2, PSA 71.77, QED 0.77
Compound (SMILES): NC(=O)c1cc(-c2cc(Cl)sc2Cl)[nH]n1
InChIKey: VZBZBWWIPASNLV-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human sPLA2X using 1,2-bis(heptanoylthio) glycerophosphocholine substrate incubated for 30 mins
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 262.12, ALogP 2.54, HBA 3, HBD 2, PSA 71.77, QED 0.87
Compound (SMILES): Cc1sccc1-c1cc(C(N)=O)n[nH]1
InChIKey: HIRZUGXLUGWXAP-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human sPLA2X using 1,2-bis(heptanoylthio) glycerophosphocholine substrate incubated for 30 mins
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 207.26, ALogP 1.55, HBA 3, HBD 2, PSA 71.77, QED 0.78
Compound (SMILES): Cc1ccccc1-c1cc(C(N)=O)n[nH]1
InChIKey: SVASFGBFHACAMF-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human sPLA2X using 1,2-bis(heptanoylthio) glycerophosphocholine substrate incubated for 30 mins
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 201.23, ALogP 1.48, HBA 2, HBD 2, PSA 71.77, QED 0.77
Compound (SMILES): NC(=O)c1cc(-c2ccccc2Cl)[nH]n1
InChIKey: SOHQOPJBCOZHKH-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human sPLA2X using 1,2-bis(heptanoylthio) glycerophosphocholine substrate incubated for 30 mins
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 221.65, ALogP 1.83, HBA 2, HBD 2, PSA 71.77, QED 0.81
Compound (SMILES): Cc1sc2ccccc2c1-c1cc(C(N)=O)nn1C
InChIKey: ZIDQRKYURLLNPQ-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human sPLA2X using 1,2-bis(heptanoylthio) glycerophosphocholine substrate incubated for 30 mins
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 271.35, ALogP 2.71, HBA 4, HBD 1, PSA 60.91, QED 0.78
Compound (SMILES): Cc1cc(-c2cc(C(N)=O)nn2C)c(C)s1
InChIKey: OUWVCFHUARYSKF-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human sPLA2X using 1,2-bis(heptanoylthio) glycerophosphocholine substrate incubated for 30 mins
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 235.31, ALogP 1.86, HBA 4, HBD 1, PSA 60.91, QED 0.86
Compound (SMILES): Cc1sc(-c2ccccc2)cc1-c1cc(C(N)=O)nn1C
InChIKey: BITYCSSEXZPXMR-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human sPLA2X using 1,2-bis(heptanoylthio) glycerophosphocholine substrate incubated for 30 mins
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 297.38, ALogP 3.22, HBA 4, HBD 1, PSA 60.91, QED 0.81
Compound (SMILES): Cc1cccc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3)c(=S)c12
InChIKey: IIOTYYZQCKWPOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4168 nM (pChEMBL 5.380000114440918)
Descriptors: MW 510.67, ALogP 4.5, HBA 7, HBD 2, PSA 107.08, QED 0.22
Compound (SMILES): Cc1ccc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3)c(=S)c2c1
InChIKey: WUJRSTXYAQDCRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 510.67, ALogP 4.5, HBA 7, HBD 2, PSA 107.08, QED 0.22
Compound (SMILES): Cc1cccc2c(=S)n(Cc3ccccc3)c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc12
InChIKey: KYJFIDGLHCDPJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2162 nM (pChEMBL 5.670000076293945)
Descriptors: MW 510.67, ALogP 4.5, HBA 7, HBD 2, PSA 107.08, QED 0.22
Compound (SMILES): COc1cccc2c(=S)n(Cc3ccccc3)c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc12
InChIKey: SACFDCVMWWTJDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 526.67, ALogP 4.2, HBA 8, HBD 2, PSA 116.31, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3c(=S)n2Cc2ccccc2)cc1
InChIKey: AZRRSIDBHTXFMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4549 nM (pChEMBL 5.340000152587891)
Descriptors: MW 541.64, ALogP 4.1, HBA 9, HBD 2, PSA 150.22, QED 0.11
Compound (SMILES): CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC=O
InChIKey: OKBQGRPVSXZFNX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase in presence of 4% HSA
Measurement: EC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 352.42, ALogP 3.95, HBA 6, HBD 1, PSA 77, QED 0.65
Compound (SMILES): CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(C)=O
InChIKey: FTGAXNLDYHSFJB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.45, ALogP 4.34, HBA 6, HBD 1, PSA 77, QED 0.7
Compound (SMILES): CCOC(=O)Nc1ncc(Sc2ccccn2)cc1Oc1cccnc1CC
InChIKey: BKDVUELBMZELAB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.47, ALogP 4.95, HBA 7, HBD 1, PSA 86.23, QED 0.6
Compound (SMILES): CCNC(=O)Nc1ncc(Sc2ccccn2)cc1Oc1cccnc1CC
InChIKey: JRYJOYINDXAPDH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase in presence of 4% HSA
Measurement: EC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 395.49, ALogP 4.52, HBA 6, HBD 2, PSA 89.03, QED 0.61
Compound (SMILES): CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NC
InChIKey: PIGWQTQWPKNWHF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase in presence of 4% HSA
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 381.46, ALogP 4.13, HBA 6, HBD 2, PSA 89.03, QED 0.67
Compound (SMILES): CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(N)=O
InChIKey: CFSIKHDUZWFTKM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase in presence of 4% HSA
Measurement: EC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.43, ALogP 3.87, HBA 6, HBD 2, PSA 103.02, QED 0.69
Compound (SMILES): CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NC(C)C
InChIKey: MWUIYNSZLGEBQR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.52, ALogP 4.91, HBA 6, HBD 2, PSA 89.03, QED 0.58
Compound (SMILES): CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCCO
InChIKey: NSMYFNIFGQYCJB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase in presence of 4% HSA
Measurement: EC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 411.49, ALogP 3.49, HBA 7, HBD 3, PSA 109.26, QED 0.52
Compound (SMILES): CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCc1ccccn1
InChIKey: IQBNYKNSSKHAGO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase in presence of 4% HSA
Measurement: EC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.55, ALogP 5.09, HBA 7, HBD 2, PSA 101.92, QED 0.38
Compound (SMILES): CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCc1cccnc1
InChIKey: PVACDAJIXAMLJH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase in presence of 4% HSA
Measurement: EC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 458.55, ALogP 5.09, HBA 7, HBD 2, PSA 101.92, QED 0.38
Compound (SMILES): CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCc1ccncc1
InChIKey: ZAGWBBAEHUQTNK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase in presence of 4% HSA
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 458.55, ALogP 5.09, HBA 7, HBD 2, PSA 101.92, QED 0.38
Compound (SMILES): CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCc1ccccc1O
InChIKey: GCWBKOZBTHYDAH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase in presence of 4% HSA
Measurement: EC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 473.56, ALogP 5.4, HBA 7, HBD 3, PSA 109.26, QED 0.31
Compound (SMILES): CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCc1cccc(O)c1
InChIKey: RLVIXVHIIIXZMP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase in presence of 4% HSA
Measurement: EC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 473.56, ALogP 5.4, HBA 7, HBD 3, PSA 109.26, QED 0.31
Compound (SMILES): CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCc1ccc(O)cc1
InChIKey: YWEGCCSCIIUVEE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase in presence of 4% HSA
Measurement: EC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 473.56, ALogP 5.4, HBA 7, HBD 3, PSA 109.26, QED 0.31
Compound (SMILES): CNC(=O)Nc1ncc(Sc2ccccn2)cc1Oc1cccnc1C
InChIKey: ULIBCQGTCHBHOL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase in presence of 4% HSA
Measurement: EC50 = 1853 nM (pChEMBL 5.730000019073486)
Descriptors: MW 367.43, ALogP 3.87, HBA 6, HBD 2, PSA 89.03, QED 0.71
Compound (SMILES): CCn1nccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NC
InChIKey: BMKXMPKGWHESCK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase in presence of 4% HSA
Measurement: EC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 370.44, ALogP 3.39, HBA 7, HBD 2, PSA 93.96, QED 0.69
Compound (SMILES): CNC(=O)Nc1ncc(Sc2ccccn2)cc1Oc1c(C)n[nH]c1C
InChIKey: YEYGPCHTBLMDJF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase in presence of 4% HSA
Measurement: EC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 370.44, ALogP 3.51, HBA 6, HBD 3, PSA 104.82, QED 0.63