lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)NCc2ccccc2F)CO1)C(c1ccccc1)c1ccccc1
InChIKey: REZQFVKDZPXLLL-WIAUUWKYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as reduction in product formation preincubated for 30 mins followed by addition of Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate measured after 1 hr
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 668.77, ALogP 5.54, HBA 7, HBD 4, PSA 127.02, QED 0.15
Compound (SMILES): COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)NCc2ccc(F)cc2)CO1)C(c1ccccc1)c1ccccc1
InChIKey: JMFGLFBQZOSYHM-UKAHRKLESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as reduction in product formation preincubated for 30 mins followed by addition of Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate measured after 1 hr
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 668.77, ALogP 5.54, HBA 7, HBD 4, PSA 127.02, QED 0.15
Compound (SMILES): COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)NCc2cccc(Cl)n2)CO1)C(c1ccccc1)c1ccccc1
InChIKey: BPRPPUQEETUALV-LITRCPILSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as reduction in product formation preincubated for 30 mins followed by addition of Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate measured after 1 hr
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 686.21, ALogP 5.45, HBA 8, HBD 4, PSA 139.91, QED 0.14
Compound (SMILES): COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)NCc2ccc(Cl)s2)CO1)C(c1ccccc1)c1ccccc1
InChIKey: BYTXZHJSNJVZMI-DWZXRANWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as reduction in product formation preincubated for 30 mins followed by addition of Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate measured after 1 hr
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 691.25, ALogP 6.11, HBA 8, HBD 4, PSA 127.02, QED 0.13
Compound (SMILES): COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)N[C@@H]2CCc3ccccc32)CO1)C(c1ccccc1)c1ccccc1
InChIKey: HPWOWDGKGVPHHW-RPWYQEBTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as reduction in product formation preincubated for 30 mins followed by addition of Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate measured after 1 hr
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 676.81, ALogP 5.89, HBA 7, HBD 4, PSA 127.02, QED 0.15
Compound (SMILES): COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)N[C@H]2CCc3ccccc32)CO1)C(c1ccccc1)c1ccccc1
InChIKey: HPWOWDGKGVPHHW-ZPULPCPSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as reduction in product formation preincubated for 30 mins followed by addition of Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate measured after 1 hr
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 676.81, ALogP 5.89, HBA 7, HBD 4, PSA 127.02, QED 0.15
Compound (SMILES): COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)NC(C)C)CO1)C(c1ccccc1)c1ccccc1
InChIKey: SZFQISPTTBVGCK-QXIHQKPUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as reduction in product formation preincubated for 30 mins followed by addition of Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate measured after 1 hr
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 602.73, ALogP 4.61, HBA 7, HBD 4, PSA 127.02, QED 0.24
Compound (SMILES): COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1
InChIKey: PVNUMLKYPRPZHY-HFASVGIHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as reduction in product formation preincubated for 30 mins followed by addition of Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate measured after 1 hr
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 642.68, ALogP 4.76, HBA 7, HBD 4, PSA 127.02, QED 0.22
Compound (SMILES): COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(N)=O)CO1)C(c1ccccc1)c1ccccc1
InChIKey: LVZXFOGLYILNFL-OARDWFSCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as reduction in product formation preincubated for 30 mins followed by addition of Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate measured after 1 hr
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 560.65, ALogP 3.57, HBA 7, HBD 4, PSA 141.01, QED 0.28
Compound (SMILES): COC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1
InChIKey: OUYRVJWJBXCINO-IRYADYCUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as reduction in product formation preincubated for 30 mins followed by addition of Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate measured after 1 hr
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 660.67, ALogP 4.9, HBA 7, HBD 4, PSA 127.02, QED 0.2
Compound (SMILES): N[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1
InChIKey: LQANTSXWUVNUGR-JWZKTCGFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as reduction in product formation preincubated for 30 mins followed by addition of Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate measured after 1 hr
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 602.63, ALogP 4.5, HBA 6, HBD 4, PSA 114.71, QED 0.24
Compound (SMILES): COC(=O)N[C@H](C(=O)Nc1cnccc1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1
InChIKey: ZVILYGXWAYKXKZ-OARDWFSCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as reduction in product formation preincubated for 30 mins followed by addition of Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate measured after 1 hr
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 643.66, ALogP 4.15, HBA 8, HBD 4, PSA 139.91, QED 0.23
Compound (SMILES): COC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1
InChIKey: WPLPABVIKBKDDU-JWZKTCGFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as reduction in product formation preincubated for 30 mins followed by addition of Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate measured after 1 hr
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 661.65, ALogP 4.29, HBA 8, HBD 4, PSA 139.91, QED 0.21
Compound (SMILES): N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1
InChIKey: XEJRKVCKRPQXCJ-XXAUWVGASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as reduction in product formation preincubated for 30 mins followed by addition of Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate measured after 1 hr
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 603.62, ALogP 3.9, HBA 7, HBD 4, PSA 127.6, QED 0.25
Compound (SMILES): N[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cccc(F)c1
InChIKey: ZWZPNUQLMSAMMR-NPLHHVMXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as reduction in product formation preincubated for 30 mins followed by addition of Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate measured after 1 hr
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 638.61, ALogP 4.78, HBA 6, HBD 4, PSA 114.71, QED 0.23
Compound (SMILES): N[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIKey: CEQDBIUAQKDHKK-NPLHHVMXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as reduction in product formation preincubated for 30 mins followed by addition of Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate measured after 1 hr
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 656.6, ALogP 4.92, HBA 6, HBD 4, PSA 114.71, QED 0.22
Compound (SMILES): N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cccc(F)c1
InChIKey: AOQCYGJNZZJEEH-ZKBLBJRCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as reduction in product formation preincubated for 30 mins followed by addition of Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate measured after 1 hr
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 639.6, ALogP 4.17, HBA 7, HBD 4, PSA 127.6, QED 0.23
Compound (SMILES): N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIKey: QIIAFXDYOVFSQB-ZKBLBJRCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as reduction in product formation preincubated for 30 mins followed by addition of Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate measured after 1 hr
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 657.59, ALogP 4.31, HBA 7, HBD 4, PSA 127.6, QED 0.23
Compound (SMILES): N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(Cl)cc1)c1cc(F)cc(F)c1
InChIKey: OUUHZXOSBUCFJO-ZKBLBJRCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as reduction in product formation preincubated for 30 mins followed by addition of Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate measured after 1 hr
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 674.04, ALogP 4.83, HBA 7, HBD 4, PSA 127.6, QED 0.21
Compound (SMILES): CN1CCN(C2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: ZTJUITWRAGQYGC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of recombinant SET7/9 (unknown origin) using biotinylated histone H3-derived peptide/SAM as substrate after 60 mins by AlphaLISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.41, ALogP 3.51, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN1CCN(C2c3ccccc3Sc3ccccc32)CC1
InChIKey: QTSDYZKXMXPDKS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of recombinant SET7/9 (unknown origin) using biotinylated histone H3-derived peptide/SAM as substrate after 60 mins by AlphaLISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.44, ALogP 3.49, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CN1CCC(OC2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: XAPVUWUPLDVHBO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of recombinant SET7/9 (unknown origin) using biotinylated histone H3-derived peptide/SAM as substrate after 60 mins by AlphaLISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.42, ALogP 4.37, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN1CCC(OC2c3ccccc3Oc3ccccc32)CC1
InChIKey: YGPKIRKMSLOYIP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of recombinant SET7/9 (unknown origin) using biotinylated histone H3-derived peptide/SAM as substrate after 60 mins by AlphaLISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.38, ALogP 3.99, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CN1CCC(OC2c3ccccc3Sc3ccccc32)CC1
InChIKey: DGJNXUYHENMAEW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of recombinant SET7/9 (unknown origin) using biotinylated histone H3-derived peptide/SAM as substrate after 60 mins by AlphaLISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.45, ALogP 4.35, HBA 3, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(Cl)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: FLPNJGZGZRYFNK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.86, ALogP 0.4, HBA 11, HBD 2, PSA 134.42, QED 0.33
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cccc(O)c3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: OYZRBANGKNWYNU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.51, ALogP 1.12, HBA 12, HBD 3, PSA 154.65, QED 0.26
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: XNNZURYUKHKSRF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 505.54, ALogP 1.42, HBA 12, HBD 2, PSA 143.65, QED 0.28
Compound (SMILES): COc1cc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc(OC)c1OC
InChIKey: HHDYRXKUDYTQHA-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.59, ALogP 1.44, HBA 14, HBD 2, PSA 162.11, QED 0.22
Compound (SMILES): COc1ccc(C(F)(F)F)cc1-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(C(=O)NO)cn3)n(C)c2n1
InChIKey: DAYLWSSRTURXPD-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.54, ALogP 2.44, HBA 12, HBD 2, PSA 143.65, QED 0.25
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(C(F)(F)F)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: BRNKRTPTUZOCPU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.51, ALogP 2.43, HBA 11, HBD 2, PSA 134.42, QED 0.28
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: QHYVUXHAPSTTDP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 611.51, ALogP 3.45, HBA 11, HBD 2, PSA 134.42, QED 0.19
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(Cl)c(C(F)(F)F)c3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: KWGOYJWGMAKDGE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.96, ALogP 3.08, HBA 11, HBD 2, PSA 134.42, QED 0.26
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc4c(c3)OCO4)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: JSWBEZKWVWBEIP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 519.52, ALogP 1.14, HBA 13, HBD 2, PSA 152.88, QED 0.28
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(S(C)(=O)=O)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: MEVLDKCVPRQTFM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 553.61, ALogP 0.82, HBA 13, HBD 2, PSA 168.56, QED 0.24
Compound (SMILES): Cc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: CKXSDEMMIISHPY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.54, ALogP 1.72, HBA 11, HBD 2, PSA 134.42, QED 0.3
Compound (SMILES): CCc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: ILMBVTBLVLZLAE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.57, ALogP 1.97, HBA 11, HBD 2, PSA 134.42, QED 0.28
Compound (SMILES): CCCc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: JBMXRHJXJHSSMM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.59, ALogP 2.36, HBA 11, HBD 2, PSA 134.42, QED 0.26
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(C(C)(C)C)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: PRPVKRNLBYLMIC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.62, ALogP 2.71, HBA 11, HBD 2, PSA 134.42, QED 0.28
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: WZIGNCHAFITFNX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.53, ALogP 0.99, HBA 12, HBD 3, PSA 160.44, QED 0.2
Compound (SMILES): CN(C)c1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: MVNHPOQMXWERAZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.58, ALogP 1.48, HBA 12, HBD 2, PSA 137.66, QED 0.27
Compound (SMILES): CCNc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: ZWAVQHHSGALUAY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.58, ALogP 1.84, HBA 12, HBD 3, PSA 146.45, QED 0.23
Compound (SMILES): CC(C)=CCN(CC=C(C)C)c1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: SXWMTUOQURUNSR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 626.77, ALogP 4.15, HBA 12, HBD 2, PSA 137.66, QED 0.14
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: GWNBFGJNUNUOOI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 492.5, ALogP -0.22, HBA 14, HBD 3, PSA 186.22, QED 0.24
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cncnc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: YDADZTFICPFSQK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 477.49, ALogP 0.2, HBA 13, HBD 2, PSA 160.2, QED 0.29
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)nc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: RKBZIMVVOGYUSL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 491.52, ALogP 0.39, HBA 13, HBD 3, PSA 173.33, QED 0.25
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cnc4ccccc4c3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: FRPKYYIEENVXNJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 526.56, ALogP 1.96, HBA 12, HBD 2, PSA 147.31, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cn1
InChIKey: ZPAHLBXHWVNFMV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 506.53, ALogP 0.82, HBA 13, HBD 2, PSA 156.54, QED 0.27
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cccnc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: IZJHEQOXOWULRM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 476.5, ALogP 0.81, HBA 12, HBD 2, PSA 147.31, QED 0.3
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccncc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: ZGYDQVJYONGOFO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 476.5, ALogP 0.81, HBA 12, HBD 2, PSA 147.31, QED 0.3
Compound (SMILES): CCn1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3ccc(OC)cc3)nc21
InChIKey: FJPHSZVLTPHNJB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 519.57, ALogP 1.9, HBA 12, HBD 2, PSA 143.65, QED 0.26
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C(C)C)c3n2)cc1
InChIKey: PYWFANCSAVFFLU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 533.59, ALogP 2.46, HBA 12, HBD 2, PSA 143.65, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C4CCCC4)c3n2)cc1
InChIKey: CHIAYMWNEKVCTH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 559.63, ALogP 3, HBA 12, HBD 2, PSA 143.65, QED 0.24
Compound (SMILES): CCn1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc21
InChIKey: LHUYFNVIMYCDID-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 504.56, ALogP 1.48, HBA 12, HBD 3, PSA 160.44, QED 0.19
Compound (SMILES): CC(C)n1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc21
InChIKey: SESHPLZYGKLVQO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 518.58, ALogP 2.04, HBA 12, HBD 3, PSA 160.44, QED 0.19
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc2n1C1CCCC1)c1ncc(C(=O)NO)cn1
InChIKey: DZTRXWBNYFRNIH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 544.62, ALogP 2.57, HBA 12, HBD 3, PSA 160.44, QED 0.18
Compound (SMILES): CCn1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIKey: JZOAUZSYKPVSHN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 506.53, ALogP 0.27, HBA 14, HBD 3, PSA 186.22, QED 0.23
Compound (SMILES): CC(C)n1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIKey: PABZOVIMTKKTIE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 520.56, ALogP 0.83, HBA 14, HBD 3, PSA 186.22, QED 0.23
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1C1CCCC1)c1ncc(C(=O)NO)cn1
InChIKey: KDECPYCPIFHUDF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 546.6, ALogP 1.36, HBA 14, HBD 3, PSA 186.22, QED 0.22
Compound (SMILES): CCn1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3ccc(OC)nc3)nc21
InChIKey: HRQLYROXNVFZLK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 520.55, ALogP 1.3, HBA 13, HBD 2, PSA 156.54, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C(C)C)c3n2)cn1
InChIKey: GPTFICRJKMSGCC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 534.58, ALogP 1.86, HBA 13, HBD 2, PSA 156.54, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C4CCCC4)c3n2)cn1
InChIKey: JQQZLJTUVRLOKB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 560.62, ALogP 2.39, HBA 13, HBD 2, PSA 156.54, QED 0.24
Compound (SMILES): NC(=O)c1cc[n+](CC[n+]2cccc(NC(=O)/C=N\O)c2)cc1.[Br-].[Br-]
InChIKey: YPEDBQZMKBFVHS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to sarin-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectrophotometry based Ellman method
Measurement: Kd = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 315.33, ALogP -0.54, HBA 4, HBD 3, PSA 112.54, QED 0.29
Compound (SMILES): NC(=O)c1cc[n+](CCC[n+]2cccc(NC(=O)/C=N\O)c2)cc1.[Br-].[Br-]
InChIKey: QSEYDUWQYVDDHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to VX-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectrophotometry based Ellman method
Measurement: Kd = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 329.36, ALogP -0.15, HBA 4, HBD 3, PSA 112.54, QED 0.28
Compound (SMILES): NC(=O)c1cc[n+](CCCC[n+]2cccc(NC(=O)/C=N\O)c2)cc1.[Br-].[Br-]
InChIKey: GMQBVRQQEPPWGZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to VX-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectrophotometry based Ellman method
Measurement: Kd = 12330 nM (pChEMBL 4.909999847412109)
Descriptors: MW 343.39, ALogP 0.24, HBA 4, HBD 3, PSA 112.54, QED 0.21
Compound (SMILES): NC(=O)c1cc[n+](CCCCC[n+]2cccc(NC(=O)/C=N\O)c2)cc1.[Br-].[Br-]
InChIKey: FEHHCCRDCHZLJI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to VX-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectrophotometry based Ellman method
Measurement: Kd = 25280 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.41, ALogP 0.63, HBA 4, HBD 3, PSA 112.54, QED 0.2
Compound (SMILES): NC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: BTMLCSYAKDMZTR-HNNXBMFYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 by colorimetric analysis
Measurement: IC50 = 7432 nM (pChEMBL 5.130000114440918)
Descriptors: MW 362.41, ALogP 1.35, HBA 4, HBD 3, PSA 126.56, QED 0.65
Compound (SMILES): CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: MSDZEVUTDKHLQR-INIZCTEOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 by colorimetric analysis
Measurement: IC50 = 38449 nM (pChEMBL 4.420000076293945)
Descriptors: MW 376.43, ALogP 1.61, HBA 4, HBD 3, PSA 112.57, QED 0.65
Compound (SMILES): CCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: NAPWKGYKWPYSDL-KRWDZBQOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 by colorimetric analysis
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 390.46, ALogP 2, HBA 4, HBD 3, PSA 112.57, QED 0.61
Compound (SMILES): CCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: NGVKQXNJLILPFW-SFHVURJKSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8 by colorimetric analysis
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 404.49, ALogP 2.39, HBA 4, HBD 3, PSA 112.57, QED 0.56
Compound (SMILES): CC(C)NC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: GAUCVRJLVINBLM-SFHVURJKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 by colorimetric analysis
Measurement: IC50 = 7407 nM (pChEMBL 5.130000114440918)
Descriptors: MW 404.49, ALogP 2.39, HBA 4, HBD 3, PSA 112.57, QED 0.59
Compound (SMILES): CCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: OVSRFDPZSPSZOR-IBGZPJMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 by colorimetric analysis
Measurement: IC50 = 714.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 418.52, ALogP 2.78, HBA 4, HBD 3, PSA 112.57, QED 0.49
Compound (SMILES): CC(C)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: AVCNNANJOCHIKF-IBGZPJMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 by colorimetric analysis
Measurement: IC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 418.52, ALogP 2.64, HBA 4, HBD 3, PSA 112.57, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: GXOLJFRWPSOMRZ-SFHVURJKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 by colorimetric analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 418.52, ALogP 2.78, HBA 4, HBD 3, PSA 112.57, QED 0.61
Compound (SMILES): CCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: YDZNXFWUNLRONX-FQEVSTJZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 by colorimetric analysis
Measurement: IC50 = 5715 nM (pChEMBL 5.239999771118164)
Descriptors: MW 432.54, ALogP 3.17, HBA 4, HBD 3, PSA 112.57, QED 0.45
Compound (SMILES): CCCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: QASGJNZOZYCBGQ-NRFANRHFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 by colorimetric analysis
Measurement: IC50 = 5882 nM (pChEMBL 5.230000019073486)
Descriptors: MW 446.57, ALogP 3.56, HBA 4, HBD 3, PSA 112.57, QED 0.41
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NC1CCCCC1
InChIKey: DJDWNBGULWSWLG-NRFANRHFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 by colorimetric analysis
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 444.55, ALogP 3.31, HBA 4, HBD 3, PSA 112.57, QED 0.55
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)Nc1ccccc1
InChIKey: BITKIWWLFIJBSD-NRFANRHFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 by colorimetric analysis
Measurement: IC50 = 4282 nM (pChEMBL 5.369999885559082)
Descriptors: MW 438.51, ALogP 3.5, HBA 4, HBD 3, PSA 112.57, QED 0.47
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccccc1
InChIKey: YNSXKATXVIZKSB-QFIPXVFZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8 by colorimetric analysis
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 452.53, ALogP 3.18, HBA 4, HBD 3, PSA 112.57, QED 0.44
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCCc1ccccc1
InChIKey: ZWFVIZGPXNSREN-QHCPKHFHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8 by colorimetric analysis
Measurement: IC50 = 104.3 nM (pChEMBL 6.980000019073486)
Descriptors: MW 466.56, ALogP 3.22, HBA 4, HBD 3, PSA 112.57, QED 0.4
Compound (SMILES): CCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: NGAIIAIQFJWZDJ-FQEVSTJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 511.44, ALogP 3.93, HBA 4, HBD 3, PSA 112.57, QED 0.37
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O)NC1CCCCC1
InChIKey: WRGPOPQNDNCYGF-NRFANRHFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 523.45, ALogP 4.08, HBA 4, HBD 3, PSA 112.57, QED 0.46
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O)NCc1ccccc1
InChIKey: CZSGRURJAABSTP-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 531.43, ALogP 3.94, HBA 4, HBD 3, PSA 112.57, QED 0.37
Compound (SMILES): CCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(C2CCCCC2)cc1)C(=O)O
InChIKey: ALTDZADHHXVZPT-FQEVSTJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 438.59, ALogP 3.55, HBA 4, HBD 3, PSA 112.57, QED 0.43
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(C2CCCCC2)cc1)C(=O)O)NCc1ccccc1
InChIKey: GSVJDONTQXZCSR-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 458.58, ALogP 3.56, HBA 4, HBD 3, PSA 112.57, QED 0.5
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccc(Cl)c(Cl)c1
InChIKey: PXJLMMWWSNPFMW-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 521.42, ALogP 4.49, HBA 4, HBD 3, PSA 112.57, QED 0.36
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LAWJVQIYGPZMHA-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 588.53, ALogP 5.22, HBA 4, HBD 3, PSA 112.57, QED 0.28
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccc(Cl)cc1
InChIKey: HQVJYNXTKZNYGV-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 486.98, ALogP 3.84, HBA 4, HBD 3, PSA 112.57, QED 0.4
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccccc1Cl
InChIKey: RSGNLFDKUXBMRT-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 486.98, ALogP 3.84, HBA 4, HBD 3, PSA 112.57, QED 0.4
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccc(F)cc1
InChIKey: HBXKDLPCZIPLFA-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 470.52, ALogP 3.32, HBA 4, HBD 3, PSA 112.57, QED 0.42
Compound (SMILES): COc1ccc(CNC(=O)CC[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)cc1
InChIKey: GWYLGQNRYIGRDX-QHCPKHFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 482.56, ALogP 3.19, HBA 5, HBD 3, PSA 121.8, QED 0.39
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccc([N+](=O)[O-])cc1
InChIKey: WBFYXXSCLCUBIH-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 497.53, ALogP 3.09, HBA 6, HBD 3, PSA 155.71, QED 0.27
Compound (SMILES): COCC(NC(=O)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: FYHSMVNHGKEDAV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 482.62, ALogP 4.14, HBA 4, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CCC(NC(=O)C(NC(=O)C(CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: URGYPDKRIKINRO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 481.64, ALogP 4.32, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): CC(C)(NC(=O)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: WQVQASAGIHVFJO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 466.62, ALogP 4.68, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): CC(C)(C)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(=O)Nc1ccccc1
InChIKey: BZZVTPZKPMXERH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 424.54, ALogP 4.27, HBA 3, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): CC(C)(C)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(=O)NC1CCCCC1
InChIKey: KMQAVDUVVBJBAN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 430.59, ALogP 4.08, HBA 3, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): CC(C)(C)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: VGFAMRABAXJUTN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 514.67, ALogP 5.54, HBA 3, HBD 3, PSA 95.5, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)C(NC(=O)C(CCCc1ccccc1)CC(=O)NO)C(C)(C)C
InChIKey: VHDLIHHMSRFRJB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 419.57, ALogP 2.97, HBA 4, HBD 4, PSA 107.53, QED 0.36