lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2oc(-c3cccc(OCCCCCCN(C)Cc4ccccc4)c3)cc(=O)c2c(OC)c1OC
InChIKey: VUHPTSJKLJDGGT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 531.65, ALogP 6.56, HBA 7, HBD 0, PSA 70.37, QED 0.17
Compound (SMILES): CCN(CCCCCCOc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1)Cc1ccccc1
InChIKey: IISBJVRBKISFCJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 545.68, ALogP 6.95, HBA 7, HBD 0, PSA 70.37, QED 0.15
Compound (SMILES): COc1ccccc1CN(C)CCCCCCOc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1
InChIKey: NJMHGTWUMGDPBL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 561.68, ALogP 6.57, HBA 8, HBD 0, PSA 79.6, QED 0.15
Compound (SMILES): CCN(CCCCCCOc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1)Cc1ccccc1OC
InChIKey: LJSZZRNHEBXEOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 575.7, ALogP 6.96, HBA 8, HBD 0, PSA 79.6, QED 0.13
Compound (SMILES): COc1cc2oc(-c3cccc(OCCCCCCN4CCN(Cc5ccccc5)CC4)c3)cc(=O)c2c(OC)c1OC
InChIKey: SIMKSJKAOPAQBM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 586.73, ALogP 6.24, HBA 8, HBD 0, PSA 73.61, QED 0.16
Compound (SMILES): COc1ccccc1CN(C)CCCOc1cccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c1
InChIKey: VZMFKDNJVVZKID-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 505.57, ALogP 5.09, HBA 8, HBD 1, PSA 90.6, QED 0.28
Compound (SMILES): CCN(CCCOc1cccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c1)Cc1ccccc1OC
InChIKey: ZTXCLPTZXVJBFR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 519.59, ALogP 5.48, HBA 8, HBD 1, PSA 90.6, QED 0.25
Compound (SMILES): COc1ccccc1CN(C)CCCCOc1cccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c1
InChIKey: VDWJWMFMUHNIFR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 519.59, ALogP 5.48, HBA 8, HBD 1, PSA 90.6, QED 0.25
Compound (SMILES): CCN(CCCCOc1cccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c1)Cc1ccccc1OC
InChIKey: VGIJJBUGMBCAJG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 533.62, ALogP 5.87, HBA 8, HBD 1, PSA 90.6, QED 0.21
Compound (SMILES): COc1ccccc1CN(C)CCCCCCOc1cccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c1
InChIKey: YZQTYOSPSMIVKH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 547.65, ALogP 6.26, HBA 8, HBD 1, PSA 90.6, QED 0.19
Compound (SMILES): CCN(CCCCCCOc1cccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c1)Cc1ccccc1OC
InChIKey: YJRNMQLYGRHJSW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 561.68, ALogP 6.65, HBA 8, HBD 1, PSA 90.6, QED 0.16
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4)cc3)N=C2c2ccccc2)c1
InChIKey: RNCDXUWRSOYPPS-USHMODERSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 503.56, ALogP 5.55, HBA 5, HBD 1, PSA 80.23, QED 0.32
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4C)cc3)N=C2c2ccccc2)c1
InChIKey: NNBCWTGHLOCLJZ-CEUNXORHSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 517.59, ALogP 5.86, HBA 5, HBD 1, PSA 80.23, QED 0.3
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)N=C2c2ccccc2)c1
InChIKey: IHUXBTPTPDXDMS-CEUNXORHSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 517.59, ALogP 5.86, HBA 5, HBD 1, PSA 80.23, QED 0.3
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)N=C2c2ccccc2)c1
InChIKey: SEMPYBYEGODUIH-CEUNXORHSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 517.59, ALogP 5.86, HBA 5, HBD 1, PSA 80.23, QED 0.3
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4OC)cc3)N=C2c2ccccc2)c1
InChIKey: GHIJXLVCDAEAPH-USHMODERSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 533.58, ALogP 5.56, HBA 6, HBD 1, PSA 89.46, QED 0.28
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC(F)(F)[C@H]21)S(=O)(=O)c1ccc(N)cc1
InChIKey: UQYAKJSDOQPRAX-YCXOGWGTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of N-terminal autoprocessing of transframe region-comprising wild type HIV1 protease precursor by SDS-PAGE method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 583.65, ALogP 2.62, HBA 8, HBD 3, PSA 140.42, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OC[C@H](OC)[C@H]32)cc1
InChIKey: YOBNNQXGIZIFRK-ZXOGEQNHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of N-terminal autoprocessing of transframe region-comprising wild type HIV1 protease precursor by SDS-PAGE method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 592.71, ALogP 2.43, HBA 9, HBD 2, PSA 132.86, QED 0.36
Compound (SMILES): O=C1CC[C@]2(O)CN(CC3CC3)CC[C@]23c2cccc(O)c2O[C@H]13
InChIKey: UMHPRKCQYOLPKK-CEXWTWQISA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diaminonaphthalene dye based assay
Measurement: IC50 = 76200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 329.4, ALogP 1.6, HBA 5, HBD 2, PSA 70, QED 0.86
Compound (SMILES): CCCCCCN1CC[C@@]23CCCC[C@]2(O)[C@@H]1Cc1ccc(O)cc13
InChIKey: RMUSYOVNZIUCSG-BDTNDASRSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diaminonaphthalene dye based assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 343.51, ALogP 4.15, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCCC[C@]1(O)[C@H](C2)N(CC1CC1)CC3
InChIKey: STBZIDOIKQNFCQ-ZCNNSNEGSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diaminonaphthalene dye based assay
Measurement: IC50 = 48900 nM (pChEMBL 4.309999942779541)
Descriptors: MW 313.44, ALogP 2.98, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CCCCCCN1CC[C@@]23C=CCC[C@]2(O)[C@@H]1Cc1ccc(O)cc13
InChIKey: MBJPLGGGYWLQIM-BDTNDASRSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diaminonaphthalene dye based assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.5, ALogP 3.92, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): CCCCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@@H]1C5
InChIKey: QTHCSWUOQYHRFK-OBZTUIKSSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diaminonaphthalene dye based assay
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 343.42, ALogP 1.92, HBA 5, HBD 2, PSA 70, QED 0.88
Compound (SMILES): CCCCCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@@H]1C5
InChIKey: JVUJAHMRKLLSTA-ZXNZYJFHSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diaminonaphthalene dye based assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 357.45, ALogP 2.31, HBA 5, HBD 2, PSA 70, QED 0.81
Compound (SMILES): CCCCCCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@@H]1C5
InChIKey: CJWHPXAQKRXKBC-UPZYVNNASA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diaminonaphthalene dye based assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 371.48, ALogP 2.7, HBA 5, HBD 2, PSA 70, QED 0.78
Compound (SMILES): CCCCCCCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@@H]1C5
InChIKey: HFHLHNZEUNWCNQ-MKWLTTDUSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diaminonaphthalene dye based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.5, ALogP 3.09, HBA 5, HBD 2, PSA 70, QED 0.74
Compound (SMILES): CCCCCCCCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@@H]1C5
InChIKey: YFNREDITTYUZBJ-QVGHQYEOSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diaminonaphthalene dye based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 399.53, ALogP 3.48, HBA 5, HBD 2, PSA 70, QED 0.69
Compound (SMILES): O=C1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CCCCCc2ccccc2)[C@@H]1O5
InChIKey: GFYUJZNSYCSCSJ-FDBFMKMFSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diaminonaphthalene dye based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 433.55, ALogP 3.53, HBA 5, HBD 2, PSA 70, QED 0.68
Compound (SMILES): O=C1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CCCCc2ccccc2)[C@@H]1O5
InChIKey: DZVCLDCCKMGUGY-WSZJRCBQSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diaminonaphthalene dye based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 419.52, ALogP 3.14, HBA 5, HBD 2, PSA 70, QED 0.73
Compound (SMILES): O=C1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CCCc2ccccc2)[C@@H]1O5
InChIKey: MVYRSLWRYWSTAP-KTJVCJKDSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diaminonaphthalene dye based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 405.49, ALogP 2.75, HBA 5, HBD 2, PSA 70, QED 0.82
Compound (SMILES): O=C1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CCc2ccccc2)[C@@H]1O5
InChIKey: NDHIGBQXQCVRAU-QVGHQYEOSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diaminonaphthalene dye based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 391.47, ALogP 2.36, HBA 5, HBD 2, PSA 70, QED 0.84
Compound (SMILES): O=C1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CCc2ccccc2F)[C@@H]1O5
InChIKey: NORWYHQUGXOZAA-QVGHQYEOSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diaminonaphthalene dye based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 409.46, ALogP 2.5, HBA 5, HBD 2, PSA 70, QED 0.82
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C(=O)CC[C@]4(O)C(C2)N(CCc2ccccc2)CC[C@@]314
InChIKey: MSSJSKXBOBHMMV-WHQJNIRJSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diaminonaphthalene dye based assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 405.49, ALogP 2.66, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)/C(=N\OCc2cn(CCNC(=N)NC(=O)NC)nn2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: NIHSWNXJYCZKTJ-VADWTTCVSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase ChiB assessed as reduction in chitinolytic activity using 4MU-(GlcNAc)2 substrate by fluorescence based assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 656.78, ALogP -0.54, HBA 14, HBD 9, PSA 256.76, QED 0.08
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OCc2cn(CCNC(=N)NC(=O)NC)nn2)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)C1(C)C
InChIKey: YNFDGMMVZZRXGY-SBCHPKJVSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase ChiB assessed as reduction in chitinolytic activity using 4MU-(GlcNAc)2 substrate by fluorescence based assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 681.88, ALogP 2.54, HBA 12, HBD 6, PSA 202.17, QED 0.14
Compound (SMILES): C#CCO[C@@H]1[C@@H](C)[C@H](OC(=O)NCCCCNC(=N)NC(=O)NC)[C@@H](C)C(=O)O[C@H](CC)C(C)(C)[C@@H]2OC(C)(C)O[C@H]([C@@H]2C)[C@H](C)C[C@@]1(C)O
InChIKey: JOZAFQGHDJWXPP-JHFAIPRISA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase ChiB assessed as reduction in chitinolytic activity using 4MU-(GlcNAc)2 substrate by fluorescence based assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 709.93, ALogP 3.9, HBA 10, HBD 6, PSA 189.56, QED 0.07
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OCc2cn(CCNC(=N)NC(=O)NC)nn2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)C1(C)C
InChIKey: WYPXHQQXFIZCPB-XUMXAOSFSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase ChiB assessed as reduction in chitinolytic activity using 4MU-(GlcNAc)2 substrate by fluorescence based assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 681.88, ALogP 2.54, HBA 12, HBD 6, PSA 202.17, QED 0.14
Compound (SMILES): CNC(=O)NC(=N)NCCN=[N+]=[N-]
InChIKey: PGMOUTJVHZSDSW-UHFFFAOYSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase ChiB assessed as reduction in chitinolytic activity using 4MU-(GlcNAc)2 substrate by fluorescence based assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 185.19, ALogP -0.25, HBA 3, HBD 4, PSA 125.77, QED 0.12
Compound (SMILES): C#CCO[C@@H]1[C@@H](C)[C@H](OC(=O)NCCNC(=N)NC(=O)NC)[C@@H](C)C(=O)O[C@H](CC)C(C)(C)[C@@H]2OC(C)(C)O[C@H]([C@@H]2C)[C@H](C)C[C@@]1(C)O
InChIKey: BYUFDYITPHYTPY-LAGHAYQJSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase ChiB assessed as reduction in chitinolytic activity using 4MU-(GlcNAc)2 substrate by fluorescence based assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 681.87, ALogP 3.12, HBA 10, HBD 6, PSA 189.56, QED 0.08
Compound (SMILES): C#CCO[C@@H]1[C@@H](C)[C@H](OC(=O)NCCCNC(=N)NC(=O)NC)[C@@H](C)C(=O)O[C@H](CC)C(C)(C)[C@@H]2OC(C)(C)O[C@H]([C@@H]2C)[C@H](C)C[C@@]1(C)O
InChIKey: YHYHZLQWOPZYLB-BRHDICNJSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase ChiB assessed as reduction in chitinolytic activity using 4MU-(GlcNAc)2 substrate by fluorescence based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 695.9, ALogP 3.51, HBA 10, HBD 6, PSA 189.56, QED 0.07
Compound (SMILES): C#CCO[C@@H]1[C@@H](C)[C@H](OC(=O)NCCCCCNC(=N)NC(=O)NC)[C@@H](C)C(=O)O[C@H](CC)C(C)(C)[C@@H]2OC(C)(C)O[C@H]([C@@H]2C)[C@H](C)C[C@@]1(C)O
InChIKey: NZJDDHQESKUPPX-DMINKHJWSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase ChiB assessed as reduction in chitinolytic activity using 4MU-(GlcNAc)2 substrate by fluorescence based assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 723.95, ALogP 4.29, HBA 10, HBD 6, PSA 189.56, QED 0.06
Compound (SMILES): C#CCO[C@@H]1[C@@H](C)[C@H](OC(=O)NCCCCCCCNC(=N)NC(=O)NC)[C@@H](C)C(=O)O[C@H](CC)C(C)(C)[C@@H]2OC(C)(C)O[C@H]([C@@H]2C)[C@H](C)C[C@@]1(C)O
InChIKey: VGUBUZHKZOFNEL-JAAIGTOLSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase ChiB assessed as reduction in chitinolytic activity using 4MU-(GlcNAc)2 substrate by fluorescence based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 752.01, ALogP 5.07, HBA 10, HBD 6, PSA 189.56, QED 0.05
Compound (SMILES): C#CCO[C@@H]1[C@@H](C)[C@H](OC(=O)NCCCNC(=N)NC(=O)NC)[C@@H](C)C(=O)O[C@H](CC)C(C)(C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)C[C@@]1(C)O
InChIKey: DTJUXDUSABQCOF-LWXQIMASSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase ChiB assessed as reduction in chitinolytic activity using 4MU-(GlcNAc)2 substrate by fluorescence based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 655.83, ALogP 1.71, HBA 10, HBD 8, PSA 211.56, QED 0.06
Compound (SMILES): O=C1CCN(c2ccccc2C(=O)NCCc2nc(-c3ccccn3)no2)C(=O)N1
InChIKey: VEVDSJNRSJPWSK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of tankyrase 2 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 406.4, ALogP 1.55, HBA 7, HBD 2, PSA 130.32, QED 0.63
Compound (SMILES): O=C1CCN(c2ccccc2C(=O)NCc2ccc(-n3cccn3)cc2)C(=O)N1
InChIKey: OWLIGWULYLQYLA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of tankyrase 2 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 389.42, ALogP 2.25, HBA 5, HBD 2, PSA 96.33, QED 0.7
Compound (SMILES): O=C1CCN(c2ccccc2C(=O)NCCc2ccc(Cl)cc2Cl)C(=O)N1
InChIKey: HHQJCXWKFODTFE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length PARP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 406.27, ALogP 3.41, HBA 3, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): O=C1CCN(c2ccccc2C(=O)NCCc2ccc(Br)cc2)C(=O)N1
InChIKey: RWQZTEJSVHLLQJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of hexa-histidine tagged recombinant tankyrase 1 biotinylated catalytic domain (amino acids 1106 to 1325) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 416.27, ALogP 2.87, HBA 3, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): O=C1CCN(c2ccccc2C(=O)NCCc2ccc(Cl)cc2)C(=O)N1
InChIKey: DITDXEHAIUQRTK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of hexa-histidine tagged recombinant tankyrase 1 biotinylated catalytic domain (amino acids 1106 to 1325) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 371.82, ALogP 2.76, HBA 3, HBD 2, PSA 78.51, QED 0.85
Compound (SMILES): O=C1CCN(c2ccccc2C(=O)NCCc2ccccc2)C(=O)N1
InChIKey: RRCDYTXZDQEOJK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of hexa-histidine tagged recombinant tankyrase 1 biotinylated catalytic domain (amino acids 1106 to 1325) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 337.38, ALogP 2.11, HBA 3, HBD 2, PSA 78.51, QED 0.88
Compound (SMILES): CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1ccccc1N1CCC(=O)NC1=O
InChIKey: QHQRCTYUCMRVCP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of hexa-histidine tagged recombinant tankyrase 1 biotinylated catalytic domain (amino acids 1106 to 1325) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 403.44, ALogP 2.59, HBA 5, HBD 1, PSA 87.54, QED 0.71
Compound (SMILES): COc1cccc(NC(=O)COc2ccc(/C=C3\N=C(c4ccccc4)N(c4cccc(OC)c4)C3=O)cc2)c1
InChIKey: AIBRPULOBGQCAB-MIXAMLLLSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 533.58, ALogP 5.56, HBA 6, HBD 1, PSA 89.46, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(/C=C3\N=C(c4ccccc4)N(c4cccc(OC)c4)C3=O)cc2)cc1
InChIKey: ZPABCJASAJESQT-CEUNXORHSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 533.58, ALogP 5.56, HBA 6, HBD 1, PSA 89.46, QED 0.28
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4Cl)cc3)N=C2c2ccccc2)c1
InChIKey: BJNJWWZVYQINAM-VEILYXNESA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 538, ALogP 6.2, HBA 5, HBD 1, PSA 80.23, QED 0.27
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(Cl)c4)cc3)N=C2c2ccccc2)c1
InChIKey: GOYVTJDORDNFQM-QRQIAZFYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 538, ALogP 6.2, HBA 5, HBD 1, PSA 80.23, QED 0.27
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3)N=C2c2ccccc2)c1
InChIKey: UUCFLLIALOFCDH-VEILYXNESA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 538, ALogP 6.2, HBA 5, HBD 1, PSA 80.23, QED 0.27
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4)cc3)N=C2c2ccccc2)cc1
InChIKey: NCSHXALTUCLOHT-RRAHZORUSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 503.56, ALogP 5.55, HBA 5, HBD 1, PSA 80.23, QED 0.32
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4C)cc3)N=C2c2ccccc2)cc1
InChIKey: VSVKHFWIYYHCFM-BRPDVVIDSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 517.59, ALogP 5.86, HBA 5, HBD 1, PSA 80.23, QED 0.3
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)N=C2c2ccccc2)cc1
InChIKey: VTBHWBPHJRPEIA-BRPDVVIDSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 517.59, ALogP 5.86, HBA 5, HBD 1, PSA 80.23, QED 0.3
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)N=C2c2ccccc2)cc1
InChIKey: IALFDZHNEPROSR-BRPDVVIDSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 517.59, ALogP 5.86, HBA 5, HBD 1, PSA 80.23, QED 0.3
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4OC)cc3)N=C2c2ccccc2)cc1
InChIKey: CQROFPIONQPUHB-RRAHZORUSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 533.58, ALogP 5.56, HBA 6, HBD 1, PSA 89.46, QED 0.28
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(OC)c4)cc3)N=C2c2ccccc2)cc1
InChIKey: OURYQBCLSCGNMX-CEUNXORHSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 533.58, ALogP 5.56, HBA 6, HBD 1, PSA 89.46, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(/C=C3\N=C(c4ccccc4)N(c4ccc(OC)cc4)C3=O)cc2)cc1
InChIKey: OJSJZUVJRVIKSH-BRPDVVIDSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 533.58, ALogP 5.56, HBA 6, HBD 1, PSA 89.46, QED 0.28
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4Cl)cc3)N=C2c2ccccc2)cc1
InChIKey: BJYWRQNXDNLTBY-USHMODERSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 538, ALogP 6.2, HBA 5, HBD 1, PSA 80.23, QED 0.27
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(Cl)c4)cc3)N=C2c2ccccc2)cc1
InChIKey: AWYBZWZHSOYTQI-VEILYXNESA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 538, ALogP 6.2, HBA 5, HBD 1, PSA 80.23, QED 0.27
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3)N=C2c2ccccc2)cc1
InChIKey: VCSYGZJLTSXJIR-USHMODERSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 538, ALogP 6.2, HBA 5, HBD 1, PSA 80.23, QED 0.27
Compound (SMILES): CN1c2ccc(NCc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
InChIKey: WWLROYXCFWQTSZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human HDAC1 (1 to 482) expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 610.72, ALogP 5.42, HBA 7, HBD 6, PSA 150.03, QED 0.08
Compound (SMILES): CN1c2ccc(NCc3ccc(-c4noc(CCCC(=O)NO)n4)cc3)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
InChIKey: CLSJKVQAGSKSMV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human HDAC1 (1 to 482) expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 593.64, ALogP 4.51, HBA 9, HBD 5, PSA 159.85, QED 0.13
Compound (SMILES): CN1c2ccc(NCc3ccc(-c4noc(CCCCC(=O)NO)n4)cc3)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
InChIKey: QCUDMKUXQZMWTF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human HDAC1 (1 to 482) expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 607.67, ALogP 4.9, HBA 9, HBD 5, PSA 159.85, QED 0.09
Compound (SMILES): CN1c2ccc(NCc3ccc(-c4noc(CCCCCCC(=O)NO)n4)cc3)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
InChIKey: FTVNKVXRXIRGTC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant C-terminal His-tagged full length human HDAC8 expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC class 2a substrate after 30 mins by fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 635.72, ALogP 5.68, HBA 9, HBD 5, PSA 159.85, QED 0.07
Compound (SMILES): CN1c2ccc(NCc3ccc(-c4nnc(CCCC(=O)NO)o4)cc3)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
InChIKey: VXFCWQSCVQMPMU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human HDAC1 (1 to 482) expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 593.64, ALogP 4.51, HBA 9, HBD 5, PSA 159.85, QED 0.13
Compound (SMILES): CN1c2ccc(NCc3ccc(-c4nnc(CCCCC(=O)NO)o4)cc3)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
InChIKey: YYARBGNAYGPNNS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human HDAC1 (1 to 482) expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 607.67, ALogP 4.9, HBA 9, HBD 5, PSA 159.85, QED 0.09
Compound (SMILES): CN1c2ccc(NCc3ccc(-c4nnc(CCCCCCC(=O)NO)o4)cc3)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
InChIKey: RQCBYDHIYYOKAZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human HDAC1 (1 to 482) expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 635.72, ALogP 5.68, HBA 9, HBD 5, PSA 159.85, QED 0.07
Compound (SMILES): CN1c2ccc(NC(=O)CCCC(=O)NO)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
InChIKey: ASDVCJOUIHLERK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human HDAC1 (1 to 482) expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 463.49, ALogP 2.63, HBA 6, HBD 5, PSA 138, QED 0.29
Compound (SMILES): CN1c2ccc(NC(=O)CCCCC(=O)NO)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
InChIKey: KRMIJCGXSPNNHR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human HDAC1 (1 to 482) expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 477.52, ALogP 3.02, HBA 6, HBD 5, PSA 138, QED 0.21
Compound (SMILES): COc1ccc2c(c1)C(CC(=O)N[C@@H](CNC(=O)c1ccccc1N1CCC(=O)NC1=O)C(N)=O)CC2=O
InChIKey: YFRJWFALOKTWJY-PKDNWHCCSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of hexa-histidine tagged recombinant tankyrase 1 biotinylated catalytic domain (amino acids 1106 to 1325) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 521.53, ALogP 0.6, HBA 7, HBD 4, PSA 177, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(CC(=O)NCCNC(=O)c1ccccc1N1CCC(=O)NC1=O)CC2=O
InChIKey: KRLQJSZEXYIYPQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of hexa-histidine tagged recombinant tankyrase 1 biotinylated catalytic domain (amino acids 1106 to 1325) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 478.51, ALogP 1.75, HBA 6, HBD 3, PSA 133.91, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(CC(=O)N1CCN(C(=O)c3ccccc3N3CCC(=O)NC3=O)CC1)CC2=O
InChIKey: VRIIEPKACOZIMS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of hexa-histidine tagged recombinant tankyrase 1 biotinylated catalytic domain (amino acids 1106 to 1325) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 504.54, ALogP 2.19, HBA 6, HBD 1, PSA 116.33, QED 0.67
Compound (SMILES): CN1c2ccc(NC(=O)CCCCCC(=O)NO)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
InChIKey: UMBUYUXNROMJRJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human HDAC1 (1 to 482) expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.55, ALogP 3.41, HBA 6, HBD 5, PSA 138, QED 0.2
Compound (SMILES): CN1c2ccc(NC(=O)CCCCCCC(=O)NO)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
InChIKey: OKMUNVLPDJTEGE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human HDAC1 (1 to 482) expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 505.58, ALogP 3.8, HBA 6, HBD 5, PSA 138, QED 0.18
Compound (SMILES): COCC#Cc1cc(O[C@@H](C)COC)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: DKVKMRIPGMRAQU-AWEZNQCLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 357.41, ALogP 2.08, HBA 6, HBD 1, PSA 74.61, QED 0.77
Compound (SMILES): COC[C@H](C)Oc1cc(C#CCOC2CCCCO2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: HSVMLHFCJZKUGL-LBOXEOMUSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 427.5, ALogP 2.98, HBA 7, HBD 1, PSA 83.84, QED 0.65
Compound (SMILES): COC[C@H](C)Oc1cc(C#CCN(C)C)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: YHVDQXATUFQHBG-HNNXBMFYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 370.45, ALogP 2, HBA 6, HBD 1, PSA 68.62, QED 0.76
Compound (SMILES): COC[C@H](C)Oc1cc(C#CCNc2ncccn2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: YFHUDPHDVNLSSZ-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 420.47, ALogP 2.34, HBA 8, HBD 2, PSA 103.19, QED 0.54
Compound (SMILES): COC[C@H](C)Oc1cc(C#CCSC2CCCC2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: DQZJMNQOUVFLJT-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 427.57, ALogP 4.11, HBA 6, HBD 1, PSA 65.38, QED 0.64
Compound (SMILES): COC[C@H](C)Oc1cc(C#Cc2ccccc2OC)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: BODWNPGALYAYSL-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 419.48, ALogP 3.49, HBA 6, HBD 1, PSA 74.61, QED 0.59
Compound (SMILES): COC[C@H](C)Oc1cc(C#Cc2ccc3[nH]ccc3c2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: RSIPNPVRFMMPEO-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 428.49, ALogP 3.97, HBA 5, HBD 2, PSA 81.17, QED 0.46
Compound (SMILES): COC[C@H](C)Oc1cc(C#Cc2ccc3c(c2)OCO3)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: VYSDEEMKUWOLEP-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 433.46, ALogP 3.21, HBA 7, HBD 1, PSA 83.84, QED 0.6
Compound (SMILES): COC[C@H](C)Oc1cc(C#Cc2ccc(N)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: CBHDZTDYNFYFNN-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 404.47, ALogP 3.07, HBA 6, HBD 2, PSA 91.4, QED 0.49
Compound (SMILES): COC[C@H](C)Oc1cc(C#Cc2cccc(N)c2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: JJZHLHHSBFBDFN-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 404.47, ALogP 3.07, HBA 6, HBD 2, PSA 91.4, QED 0.49
Compound (SMILES): COC[C@H](C)Oc1cc(C#Cc2cccc(O)c2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: PJTAOMSSUKRPQE-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 405.45, ALogP 3.19, HBA 6, HBD 2, PSA 85.61, QED 0.62
Compound (SMILES): COC[C@H](C)Oc1cc(C#Cc2cccc(N(C)C)c2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: YKFDRMAPCBSONZ-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 432.52, ALogP 3.55, HBA 6, HBD 1, PSA 68.62, QED 0.58
Compound (SMILES): CCN(CC)c1cccc(C#Cc2cc(O[C@@H](C)COC)cc(C(=O)Nc3ccn(C)n3)c2)c1
InChIKey: PJSFOJZUAHBGIV-FQEVSTJZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 460.58, ALogP 4.33, HBA 6, HBD 1, PSA 68.62, QED 0.48
Compound (SMILES): COC[C@H](C)Oc1cc(C#Cc2cccc(NCCN(C)C)c2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: HYNFNSKOKNVWOK-FQEVSTJZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 475.59, ALogP 3.46, HBA 7, HBD 2, PSA 80.65, QED 0.44
Compound (SMILES): COC[C@H](C)Oc1cc(C#Cc2cccc(NCCN3CCCC3)c2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: JWQMBZQEEXKZNS-QFIPXVFZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 501.63, ALogP 3.99, HBA 7, HBD 2, PSA 80.65, QED 0.41
Compound (SMILES): COC[C@H](C)Oc1cc(C#Cc2cccc(NCCN3CCCCC3)c2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: QGCPKNRDVLGORJ-QHCPKHFHSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 515.66, ALogP 4.38, HBA 7, HBD 2, PSA 80.65, QED 0.39
Compound (SMILES): COC[C@H](C)Oc1cc(C#Cc2cccc(NCCN3CCOCC3)c2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: XLHQJZBPWPNFJN-QFIPXVFZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 517.63, ALogP 3.23, HBA 8, HBD 2, PSA 89.88, QED 0.4
Compound (SMILES): COCCNc1cccc(C#Cc2cc(O[C@@H](C)COC)cc(C(=O)Nc3ccn(C)n3)c2)c1
InChIKey: CWHZDWWBUMWOKH-IBGZPJMESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 462.55, ALogP 3.54, HBA 7, HBD 2, PSA 86.64, QED 0.35
Compound (SMILES): COC[C@H](C)Oc1cc(C#Cc2cccc(NCCn3ccnc3C)c2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: PHPGEFZFXQKVHC-NRFANRHFSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 512.61, ALogP 4.1, HBA 8, HBD 2, PSA 95.23, QED 0.31
Compound (SMILES): COC[C@H](C)Oc1cc(C#Cc2cccc(OC(C)C)c2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: DNVSMCGZRALRRL-IBGZPJMESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 447.54, ALogP 4.27, HBA 6, HBD 1, PSA 74.61, QED 0.52
Compound (SMILES): COC[C@H](C)Oc1cc(C#Cc2cccc(OCC#N)c2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: PMROETUNRLSDTN-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 444.49, ALogP 3.39, HBA 7, HBD 1, PSA 98.4, QED 0.54
Compound (SMILES): COC[C@H](C)Oc1cc(C#Cc2cccc(OCCN3CCCC3)c2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: CIKTYHYVXWGZSY-QFIPXVFZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 502.62, ALogP 3.96, HBA 7, HBD 1, PSA 77.85, QED 0.42
Compound (SMILES): COC[C@H](C)Oc1cc(C#Cc2cccc(OCCN3CCCCC3)c2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: CNLSRXPEUCFZDV-QHCPKHFHSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 516.64, ALogP 4.35, HBA 7, HBD 1, PSA 77.85, QED 0.4