lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)c1
InChIKey: XBUNTIFKJLRDJJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 429.48, ALogP 2.98, HBA 8, HBD 1, PSA 85.42, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)cc1
InChIKey: GVSVSAQRMKOFQW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 477.52, ALogP 3.18, HBA 10, HBD 1, PSA 111.72, QED 0.38
Compound (SMILES): COc1ccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)cc1
InChIKey: XHCCJRYYZDPKQJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 435.48, ALogP 3.01, HBA 9, HBD 1, PSA 94.65, QED 0.47
Compound (SMILES): Cc1cc(C)cc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)c1
InChIKey: GEYZVGCNGAPMHN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 433.51, ALogP 3.62, HBA 8, HBD 1, PSA 85.42, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(O)c(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)c1
InChIKey: XFANELQTGJYPAF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 493.52, ALogP 2.89, HBA 11, HBD 2, PSA 131.95, QED 0.28
Compound (SMILES): O=c1oc2cc3ncnc(Nc4ccc(O)cc4)c3cc2n1CCCN1CCOCC1
InChIKey: WURVTBFYASPVSF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 421.46, ALogP 2.71, HBA 9, HBD 2, PSA 105.65, QED 0.46
Compound (SMILES): CCOc1ccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)cc1
InChIKey: IVYMBPMGUJIIIK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 449.51, ALogP 3.4, HBA 9, HBD 1, PSA 94.65, QED 0.44
Compound (SMILES): Cc1ccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)cc1
InChIKey: ZONDCYMVXIYHFJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 419.49, ALogP 3.31, HBA 8, HBD 1, PSA 85.42, QED 0.51
Compound (SMILES): O=c1oc2cc3ncnc(Nc4ccc(OCc5ccc(Cl)cc5)cc4)c3cc2n1CCCN1CCOCC1
InChIKey: JSGQKTYZIOFSIG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 546.03, ALogP 5.24, HBA 9, HBD 1, PSA 94.65, QED 0.27
Compound (SMILES): O=c1oc2cc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3cc2n1CCCN1CCOCC1
InChIKey: RJARHRSDCQNMIU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 511.58, ALogP 4.58, HBA 9, HBD 1, PSA 94.65, QED 0.31
Compound (SMILES): O=c1oc2cc3ncnc(Nc4ccccc4O)c3cc2n1CCCN1CCOCC1
InChIKey: VMIQKNBDZRNRNG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 421.46, ALogP 2.71, HBA 9, HBD 2, PSA 105.65, QED 0.46
Compound (SMILES): O=c1oc2cc3ncnc(Nc4ccc(F)c(F)c4)c3cc2n1CCCN1CCOCC1
InChIKey: JWCDLHQKCFXQIY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 441.44, ALogP 3.28, HBA 8, HBD 1, PSA 85.42, QED 0.49
Compound (SMILES): CC(C)Oc1cccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)c1
InChIKey: VNZHZFJLBHXDBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 463.54, ALogP 3.79, HBA 9, HBD 1, PSA 94.65, QED 0.42
Compound (SMILES): CC(=O)c1cccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)c1
InChIKey: RAEOEBBAAKUVNC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 447.5, ALogP 3.21, HBA 9, HBD 1, PSA 102.49, QED 0.43
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1COc1ccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)cc1
InChIKey: VYGITYDONCAYLI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 624.62, ALogP 5.23, HBA 11, HBD 1, PSA 116.77, QED 0.21
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1COc1cccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)c1
InChIKey: VFJQEWCOMINXPD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 624.62, ALogP 5.23, HBA 11, HBD 1, PSA 116.77, QED 0.21
Compound (SMILES): O=c1oc2cc3ncnc(Nc4ccc(OCc5ccccn5)cc4)c3cc2n1CCCN1CCOCC1
InChIKey: YTJLLAITSOTQFG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 512.57, ALogP 3.98, HBA 10, HBD 1, PSA 107.54, QED 0.31
Compound (SMILES): O=c1oc2cc3ncnc(Nc4ccc(OCc5ccc(Cl)cc5)c(Cl)c4)c3cc2n1CCCN1CCOCC1
InChIKey: CNNHXKTUHSHSAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 580.47, ALogP 5.89, HBA 9, HBD 1, PSA 94.65, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)cc1
InChIKey: VBQRWKQKLUNGCA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 461.57, ALogP 4.3, HBA 8, HBD 1, PSA 85.42, QED 0.46
Compound (SMILES): CN(c1ccccc1)c1ncnc2cc3oc(=O)n(CCCN4CCOCC4)c3cc12
InChIKey: VWZARPVBYSMNCU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 419.49, ALogP 3.03, HBA 8, HBD 0, PSA 76.63, QED 0.48
Compound (SMILES): C[C@@H](Nc1ncnc2cc3oc(=O)n(CCCN4CCOCC4)c3cc12)c1ccccc1
InChIKey: MYTTUHJKUWGZNX-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 433.51, ALogP 3.43, HBA 8, HBD 1, PSA 85.42, QED 0.48
Compound (SMILES): C[C@H](Nc1ncnc2cc3oc(=O)n(CCCN4CCOCC4)c3cc12)c1ccccc1
InChIKey: MYTTUHJKUWGZNX-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 433.51, ALogP 3.43, HBA 8, HBD 1, PSA 85.42, QED 0.48
Compound (SMILES): O=c1oc2cc3ncnc(NCc4ccccc4)c3cc2n1CCCN1CCOCC1
InChIKey: GPZYOXSTUTWPHB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 419.49, ALogP 2.87, HBA 8, HBD 1, PSA 85.42, QED 0.49
Compound (SMILES): O=c1oc2cc3ncnc(Nc4ccc5[nH]ncc5c4)c3cc2n1CCCN1CCOCC1
InChIKey: VOAPURHNWAYKRM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 445.48, ALogP 2.88, HBA 9, HBD 2, PSA 114.1, QED 0.41
Compound (SMILES): O=C(CCN1CCCCC1)N1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1
InChIKey: OCZGACDAHZKCBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex using acetylthiocholine substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: Ki = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 449.64, ALogP 3.55, HBA 5, HBD 1, PSA 51.71, QED 0.7
Compound (SMILES): Cn1c(Cc2nc3ccccc3o2)nc(N2CCOCC2)cc1=O
InChIKey: KUTINQOLZAMPFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 1.35, HBA 7, HBD 0, PSA 73.39, QED 0.72
Compound (SMILES): Cc1cccc2oc(Cc3nc(N4CCOCC4)cc(=O)[nH]3)nc12
InChIKey: ZJPZQLDGCXPJJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 1.65, HBA 6, HBD 1, PSA 84.25, QED 0.79
Compound (SMILES): Cc1ccc2oc(Cc3nc(N4CCOCC4)cc(=O)[nH]3)nc2c1
InChIKey: XZBVIEKQPTYQHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 1.65, HBA 6, HBD 1, PSA 84.25, QED 0.79
Compound (SMILES): Cc1ccc2nc(Cc3nc(N4CCOCC4)cc(=O)[nH]3)oc2c1
InChIKey: FRWYDHKWLFQYCP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 1.65, HBA 6, HBD 1, PSA 84.25, QED 0.79
Compound (SMILES): Cc1cccc2nc(Cc3nc(N4CCOCC4)cc(=O)[nH]3)oc12
InChIKey: ZCXQHOPHHNFUNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 1.65, HBA 6, HBD 1, PSA 84.25, QED 0.79
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(Br)cccc3o2)[nH]1
InChIKey: IFSSAUGSPHWEQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.23, ALogP 2.1, HBA 6, HBD 1, PSA 84.25, QED 0.74
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4ccccc4)cccc3o2)[nH]1
InChIKey: WOUCSEYKFZVMNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 3.01, HBA 6, HBD 1, PSA 84.25, QED 0.58
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cccc(-c4ccccc4)c3o2)[nH]1
InChIKey: BPJRFZYPRAUEAA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CPY3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 388.43, ALogP 3.01, HBA 6, HBD 1, PSA 84.25, QED 0.58
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4cccs4)cccc3o2)[nH]1
InChIKey: FPAPMCJELAEURQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CPY3A4
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 394.46, ALogP 3.07, HBA 7, HBD 1, PSA 84.25, QED 0.57
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4ccccn4)cccc3o2)[nH]1
InChIKey: LOTXVNFTEONOCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.42, ALogP 2.4, HBA 7, HBD 1, PSA 97.14, QED 0.57
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4cccnc4)cccc3o2)[nH]1
InChIKey: REKLOBZOKMODQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.42, ALogP 2.4, HBA 7, HBD 1, PSA 97.14, QED 0.57
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4ccncc4)cccc3o2)[nH]1
InChIKey: WTCKFVLXIUSZBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.42, ALogP 2.4, HBA 7, HBD 1, PSA 97.14, QED 0.57
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4ccccc4)c(F)ccc3o2)[nH]1
InChIKey: FZBMKSZVGOJNQF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CPY3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 406.42, ALogP 3.14, HBA 6, HBD 1, PSA 84.25, QED 0.56
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccccc3o2)[nH]1
InChIKey: FBMOTDKLUMGRFX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CPY3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 312.33, ALogP 1.34, HBA 6, HBD 1, PSA 84.25, QED 0.79
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccccc1
InChIKey: FPFCFOIMTFHSNY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.35, ALogP 0.79, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): C#CC1(C)C=CC(=O)C(C#N)=C1
InChIKey: YKMCPWQMUVKGMG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 157.17, ALogP 1.21, HBA 2, HBD 0, PSA 40.86, QED 0.5
Compound (SMILES): CN(CCC(=O)N1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)C1CCCCC1
InChIKey: LCJXIGPIXIZELV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex using acetylthiocholine substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: Ki = 0.318 nM (pChEMBL 9.5)
Descriptors: MW 477.7, ALogP 4.32, HBA 5, HBD 1, PSA 51.71, QED 0.61
Compound (SMILES): CCN(CCC(=O)N1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)C1CCCCC1
InChIKey: VHCMEFWOVWZTPM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex using acetylthiocholine substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: Ki = 3.73 nM (pChEMBL 8.430000305175781)
Descriptors: MW 491.72, ALogP 4.71, HBA 5, HBD 1, PSA 51.71, QED 0.55
Compound (SMILES): CN(CCC(=O)N1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)c1ccccc1
InChIKey: WAHZPCIDZNITMT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex using acetylthiocholine substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: Ki = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 471.65, ALogP 4.2, HBA 5, HBD 1, PSA 51.71, QED 0.53
Compound (SMILES): CN(CCCN1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)C1CCCCC1
InChIKey: LXUNVISZTGHADK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex using acetylthiocholine substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: Ki = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 463.71, ALogP 4.8, HBA 5, HBD 1, PSA 34.64, QED 0.58
Compound (SMILES): CCN(CCCN1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)C1CCCCC1
InChIKey: RQNZWLFUMKUSEY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE using butylthiocholne substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 477.74, ALogP 5.19, HBA 5, HBD 1, PSA 34.64, QED 0.51
Compound (SMILES): CN(CCCN1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)c1ccccc1
InChIKey: NXBQKWBRFRKKMP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex using acetylthiocholine substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 457.67, ALogP 4.67, HBA 5, HBD 1, PSA 34.64, QED 0.51
Compound (SMILES): O=C(CCNCCNc1c2c(nc3ccccc13)CCCC2)N1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1
InChIKey: YVSGFEGOSAGMBU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE using butylthiocholne substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 605.83, ALogP 5.19, HBA 7, HBD 3, PSA 85.42, QED 0.2
Compound (SMILES): COc1ccccc1-c1ccc2nc(NC(C)=O)nn2c1
InChIKey: IYJDWSJKZARRTK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.3, ALogP 2.36, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cc(C)c(O)c(C)c3)cn2n1
InChIKey: SYCBEFBZYLLCNR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.33, ALogP 2.68, HBA 5, HBD 2, PSA 79.52, QED 0.76
Compound (SMILES): COc1cccc(-c2ccc3nc(NC(C)=O)nn3c2)c1
InChIKey: UTRXSWPDHRWZRM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 282.3, ALogP 2.36, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc3nc(NC(C)=O)nn3c2)cc1
InChIKey: DWILYEJVKPONEP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 282.3, ALogP 2.36, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc3nc(NC(C)=O)nn3c2)cc1OC
InChIKey: RNJOUVJEMXMEDF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.33, ALogP 2.37, HBA 6, HBD 1, PSA 77.75, QED 0.8
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cccc(S(C)(=O)=O)c3)cn2n1
InChIKey: UXKNNDLQXMAHTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.37, ALogP 1.76, HBA 6, HBD 1, PSA 93.43, QED 0.79
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cccc(NS(C)(=O)=O)c3)cn2n1
InChIKey: XIROYTWPIXJVRC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 345.38, ALogP 1.73, HBA 6, HBD 2, PSA 105.46, QED 0.75
Compound (SMILES): CNS(=O)(=O)c1cccc(-c2ccc3nc(NC(C)=O)nn3c2)c1
InChIKey: SFFTVLRJWDSCDH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 345.38, ALogP 1.26, HBA 6, HBD 2, PSA 105.46, QED 0.74
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3nc(NC(C)=O)nn3c2)c1
InChIKey: YMSXIPTVYHZKHX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 309.33, ALogP 1.71, HBA 5, HBD 2, PSA 88.39, QED 0.77
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccc(S(C)(=O)=O)cc3)cn2n1
InChIKey: IGMBGRYLKYZMTI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.37, ALogP 1.76, HBA 6, HBD 1, PSA 93.43, QED 0.79
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2ccc3nc(NC(C)=O)nn3c2)cc1
InChIKey: QNMKYSLWPZZAPO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 345.38, ALogP 1.26, HBA 6, HBD 2, PSA 105.46, QED 0.74
Compound (SMILES): CCCCNS(=O)(=O)c1cccc(-c2ccc3nc(NC(C)=O)nn3c2)c1
InChIKey: JZPGQHIVOBRQCX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.47, ALogP 2.43, HBA 6, HBD 2, PSA 105.46, QED 0.61
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cccc(S(=O)(=O)NCc4ccccc4)c3)cn2n1
InChIKey: YVPAEKAMJDOTBP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.48, ALogP 2.83, HBA 6, HBD 2, PSA 105.46, QED 0.5
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cccc(-c4ccccc4)c3)cn2n1
InChIKey: QHOHULMEBURLQL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.38, ALogP 4.02, HBA 4, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc3nc(NC(C)=O)nn3c2)cc1S(=O)(=O)NCc1ccccc1
InChIKey: UNPQQIGLHCRVRP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.51, ALogP 2.84, HBA 7, HBD 2, PSA 114.69, QED 0.45
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cccnc3)cn2n1
InChIKey: UBPXFRMQAOJONU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 253.26, ALogP 1.75, HBA 5, HBD 1, PSA 72.18, QED 0.75
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cncnc3)cn2n1
InChIKey: WCJZGVBZYQJULO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 254.25, ALogP 1.14, HBA 6, HBD 1, PSA 85.07, QED 0.74
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cncc4ccccc34)cn2n1
InChIKey: BMKNVAUFSODPFZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 303.32, ALogP 2.9, HBA 5, HBD 1, PSA 72.18, QED 0.62
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccncc3)cn2n1
InChIKey: XVVVAPDDRXNAMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 253.26, ALogP 1.75, HBA 5, HBD 1, PSA 72.18, QED 0.75
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3sc(C)nc3C)cn2n1
InChIKey: ACSTVTRCQUFXES-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.35, ALogP 2.43, HBA 6, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnn(C)c3)cn2n1
InChIKey: UFWKJUFIPTVRNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 256.27, ALogP 1.09, HBA 6, HBD 1, PSA 77.11, QED 0.74
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccsc3)cn2n1
InChIKey: KUCZZOLXOHHCEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 258.31, ALogP 2.42, HBA 5, HBD 1, PSA 59.29, QED 0.77
Compound (SMILES): COc1cncc(-c2ccc3nc(NC(C)=O)nn3c2)c1
InChIKey: BAAVWOXGCJSMPQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 283.29, ALogP 1.76, HBA 6, HBD 1, PSA 81.41, QED 0.79
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NCc4ccccc4)c3)cn2n1
InChIKey: RFOKSSJFXAFUBB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.47, ALogP 2.23, HBA 7, HBD 2, PSA 118.35, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cncc(CS(N)(=O)=O)c3)cn2n1
InChIKey: CCONYACVDITNCM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 346.37, ALogP 0.54, HBA 7, HBD 2, PSA 132.34, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3nc(NC(=O)C4CCCCC4)nn3c2)c1
InChIKey: PRFGLYLLUKKGMY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 413.5, ALogP 3.29, HBA 6, HBD 2, PSA 105.46, QED 0.67
Compound (SMILES): CC(=O)N(C)c1nc2ccc(-c3cccc(S(C)(=O)=O)c3)cn2n1
InChIKey: PAAIHJOFSSZHAL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 344.4, ALogP 1.78, HBA 6, HBD 0, PSA 84.64, QED 0.72
Compound (SMILES): CNc1nc2ccc(-c3cncc(S(C)(=O)=O)c3)cn2n1
InChIKey: XBVODHNRAORZGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 303.35, ALogP 1.24, HBA 7, HBD 1, PSA 89.25, QED 0.78
Compound (SMILES): CN(C)c1nc2ccc(-c3cncc(S(C)(=O)=O)c3)cn2n1
InChIKey: ZYUGWPAUAGUJEU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 317.37, ALogP 1.26, HBA 7, HBD 0, PSA 80.46, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1nc2ccc(-c3cncc(S(C)(=O)=O)c3)cn2n1
InChIKey: KKZSHXXEUQAQKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.41, ALogP 0.57, HBA 8, HBD 1, PSA 123.39, QED 0.71
Compound (SMILES): Nc1nc2ccc(-c3cncc(S(=O)(=O)Nc4cccc5ccccc45)c3)cn2n1
InChIKey: KRIHKJWONAPLMB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 416.47, ALogP 3.33, HBA 7, HBD 2, PSA 115.27, QED 0.46
Compound (SMILES): Nc1nc2ccc(-c3cncc(NS(=O)(=O)c4ccc(Cl)cc4)c3)cn2n1
InChIKey: VOKYCRGMSIJYCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 400.85, ALogP 2.83, HBA 7, HBD 2, PSA 115.27, QED 0.54
Compound (SMILES): Nc1nc2ccc(-c3cncc(S(=O)(=O)Nc4ccc(Cl)cc4)c3)cn2n1
InChIKey: VZEDSAABCLONED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 400.85, ALogP 2.83, HBA 7, HBD 2, PSA 115.27, QED 0.54
Compound (SMILES): Nc1nc2ccc(-c3cncc(S(=O)(=O)NCc4ccccc4)c3)cn2n1
InChIKey: JDIHUGWPWSWLOX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 380.43, ALogP 1.85, HBA 7, HBD 2, PSA 115.27, QED 0.55
Compound (SMILES): CC(C)NS(=O)(=O)c1cncc(-c2ccc3nc(N)nn3c2)c1
InChIKey: ZWGKDNRURPZVIH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 332.39, ALogP 1.06, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): Nc1nc2ccc(-c3cncc(S(=O)(=O)NCC4CC4)c3)cn2n1
InChIKey: XJOACNMGWUEJKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 344.4, ALogP 1.06, HBA 7, HBD 2, PSA 115.27, QED 0.71
Compound (SMILES): CC(C)(C)S(=O)(=O)c1cncc(-c2ccc3nc(N)nn3c2)c1
InChIKey: DAJYUBLXABWOKO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.4, ALogP 1.95, HBA 7, HBD 1, PSA 103.24, QED 0.77
Compound (SMILES): CC(=O)Nc1nc2c(C)cc(-c3cncc(S(C)(=O)=O)c3)cn2n1
InChIKey: ZSEMQAVSTMXKJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 345.38, ALogP 1.46, HBA 7, HBD 1, PSA 106.32, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1
InChIKey: BRBGAJDUHBVSLV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.46, ALogP 5.3, HBA 7, HBD 0, PSA 81.17, QED 0.41
Compound (SMILES): N#Cc1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1
InChIKey: RMCVVJFCJYYDDO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using pIRS-1 as substrate preincubated for 15 mins
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 337.36, ALogP 3.63, HBA 7, HBD 0, PSA 81.17, QED 0.67
Compound (SMILES): N#Cc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIKey: WMOHFUHNWBHUKZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using pIRS-1 as substrate preincubated for 15 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 337.36, ALogP 3.63, HBA 7, HBD 0, PSA 81.17, QED 0.67
Compound (SMILES): N#Cc1cccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)c1
InChIKey: FNIJSKUUKJCDGW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using pIRS-1 as substrate preincubated for 15 mins
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 351.39, ALogP 3.67, HBA 7, HBD 0, PSA 81.17, QED 0.66
Compound (SMILES): N#Cc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: MYBZDSDFVPDTCR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using pIRS-1 as substrate preincubated for 15 mins
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 351.39, ALogP 3.67, HBA 7, HBD 0, PSA 81.17, QED 0.66
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: UEZWIGHGLPNICR-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.41, ALogP 3.59, HBA 8, HBD 0, PSA 83.68, QED 0.49
Compound (SMILES): N#Cc1cccc(CSc2nnc(-c3ccncc3)o2)c1
InChIKey: KKLMFZMFRKVZFM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using pIRS-1 as substrate preincubated for 15 mins
Measurement: IC50 = 3162 nM (pChEMBL 5.5)
Descriptors: MW 294.34, ALogP 3.3, HBA 6, HBD 0, PSA 75.6, QED 0.69
Compound (SMILES): c1cc(-c2nnn[nH]2)ccc1CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIKey: ZZRDSHKJUCIYQL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using pIRS-1 as substrate preincubated for 15 mins
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 380.39, ALogP 2.94, HBA 9, HBD 1, PSA 111.84, QED 0.52
Compound (SMILES): c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1
InChIKey: ZSSPKMADGVCZPK-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.45, ALogP 5.42, HBA 6, HBD 0, PSA 57.38, QED 0.43
Compound (SMILES): N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIKey: AYPKOBSJMAUBFQ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.45, ALogP 5.44, HBA 7, HBD 0, PSA 81.17, QED 0.39
Compound (SMILES): N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIKey: FTGSDIIEHUSLHV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.46, ALogP 5.3, HBA 7, HBD 0, PSA 81.17, QED 0.41
Compound (SMILES): N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: DDVZOQBOMNLWSS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.49, ALogP 5.34, HBA 7, HBD 0, PSA 81.17, QED 0.4
Compound (SMILES): N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: WYYSOGMUPDEQEM-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.48, ALogP 5.48, HBA 7, HBD 0, PSA 81.17, QED 0.38
Compound (SMILES): N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: MBDKLKUFQIFGCR-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.44, ALogP 4.96, HBA 6, HBD 0, PSA 75.6, QED 0.46
Compound (SMILES): COCC1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1
InChIKey: BDRSCIWOUKYOAH-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.54, ALogP 5.35, HBA 8, HBD 0, PSA 90.4, QED 0.33
Compound (SMILES): COC[C@@H]1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1
InChIKey: BDRSCIWOUKYOAH-OAQYLSRUSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.54, ALogP 5.35, HBA 8, HBD 0, PSA 90.4, QED 0.33
Compound (SMILES): COC[C@H]1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1
InChIKey: BDRSCIWOUKYOAH-NRFANRHFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.54, ALogP 5.35, HBA 8, HBD 0, PSA 90.4, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OCCOCCOCCOCCOCc3cn(CCOCCOCCOCCF)nn3)cc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: GKLOCXVNLLEZMX-DIPNUNPCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 843.97, ALogP 2.67, HBA 16, HBD 2, PSA 200.49, QED 0.05
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OCCOCCOCCOCCOCc3cn(CCF)nn3)cc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: GDXZUNJRYLVZAT-WJOKGBTCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 711.81, ALogP 2.62, HBA 13, HBD 2, PSA 172.8, QED 0.07
Compound (SMILES): C#CCOCCOCCOCCOCCOc1ccc(CN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: YDSGUUACYYBPLW-GDLZYMKVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 622.74, ALogP 2.49, HBA 10, HBD 2, PSA 142.09, QED 0.09
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OCCOCCOCCOCCOCc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4F)nn3)cc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: HBDUXNUNXGZOCK-VLIRCAPWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 829.9, ALogP 0.6, HBA 17, HBD 5, PSA 242.72, QED 0.04
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OCCOCCOCCOCCn3cc(COCCOCCOCCOCCOCCF)nn3)cc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: JZHHNBACJYFNCE-LDLOPFEMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 888.02, ALogP 2.69, HBA 17, HBD 2, PSA 209.72, QED 0.05
Compound (SMILES): C#CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: JLXRKMSJFVPFIG-CQSZACIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 340.4, ALogP 0.85, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cn(CCOS(=O)(=O)c3ccc(C)cc3)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: ANZWBBMLNAIBAB-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 581.67, ALogP 1.72, HBA 11, HBD 2, PSA 170.02, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cn(CCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: LOPZANGJCBIBLO-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 429.47, ALogP 0.98, HBA 8, HBD 2, PSA 126.65, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cn(CCOCCOCCOCCOS(=O)(=O)c3ccc(C)cc3)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: FGQWFLDBWZDRJJ-GDLZYMKVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 713.83, ALogP 1.77, HBA 14, HBD 2, PSA 197.71, QED 0.07
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cn(CCOCCOCCOCCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: NRRIJAHIBBGLNH-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 561.63, ALogP 1.03, HBA 11, HBD 2, PSA 154.34, QED 0.14
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cn(CCOCCOCCOCCN=[N+]=[N-])nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: UMBBJTOZRJURJL-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 584.66, ALogP 1.37, HBA 12, HBD 2, PSA 203.1, QED 0.06
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cn(CCOCCOCCOCCOc3cccnc3F)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: JXMJSOSLBMBYGM-AREMUKBSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 654.72, ALogP 1.67, HBA 13, HBD 2, PSA 176.46, QED 0.07
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: TUYLXABAVZEOSZ-WGVHSKNFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 547.56, ALogP -1.04, HBA 12, HBD 5, PSA 196.57, QED 0.18