lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1C(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
InChIKey: FFMUQXSJOYVLLE-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 494.23, ALogP 7.66, HBA 0, HBD 2, PSA 31.58, QED 0.26
Compound (SMILES): Clc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1Cl
InChIKey: REJFZKNWICHWIS-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 549.09, ALogP 8.66, HBA 0, HBD 2, PSA 31.58, QED 0.23
Compound (SMILES): Oc1ccc(Cl)cc1C(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
InChIKey: DSYUXLHBLKTCLS-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 530.65, ALogP 7.71, HBA 1, HBD 3, PSA 51.81, QED 0.22
Compound (SMILES): COc1cccc(C(c2c[nH]c3ccc(C#N)cc23)c2c[nH]c3ccc(C#N)cc23)c1O
InChIKey: XCDNNUDBWBYSLR-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 418.46, ALogP 5.29, HBA 4, HBD 3, PSA 108.62, QED 0.37
Compound (SMILES): COc1cc(C(c2c[nH]c3ccc(C#N)cc23)c2c[nH]c3ccc(C#N)cc23)ccc1O
InChIKey: AXUJISYZECJAMF-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 418.46, ALogP 5.29, HBA 4, HBD 3, PSA 108.62, QED 0.37
Compound (SMILES): N#Cc1ccc2[nH]cc(C(c3ccccc3[N+](=O)[O-])c3c[nH]c4ccc(C#N)cc34)c2c1
InChIKey: XRWMFAOYHGQRJW-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.43, ALogP 5.48, HBA 4, HBD 2, PSA 122.3, QED 0.3
Compound (SMILES): Cc1ccccc1[C@@H]1C[C@H](N2CCOCC2)CC[C@H]1c1cc(C(c2ccccc2)c2ccccc2)n[nH]1.O=C(O)C(F)(F)F
InChIKey: RAIBDHWVZSEEBV-RWOWXDFFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 491.68, ALogP 6.65, HBA 3, HBD 1, PSA 41.15, QED 0.33
Compound (SMILES): Cc1ccccc1[C@@H]1C[C@H](N2CCOCC2)CC[C@H]1c1cc(-c2ccc(Cl)cc2)n[nH]1.O=C(O)C(F)(F)F
InChIKey: JTRIKWZKPMAEMH-IOYREDIDSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 436, ALogP 5.79, HBA 3, HBD 1, PSA 41.15, QED 0.56
Compound (SMILES): Clc1ccc(-c2cc([C@@H]3CC[C@@H](N4CCOCC4)C[C@H]3c3ccc(Br)cc3)[nH]n2)cc1.O=C(O)C(F)(F)F
InChIKey: MYJJTXWMAOBXHS-NGPGEVGDSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 500.87, ALogP 6.24, HBA 3, HBD 1, PSA 41.15, QED 0.46
Compound (SMILES): Clc1ccc(-c2cc([C@@H]3CC[C@H](N4CCOCC4)C[C@H]3c3ccc(Br)cc3)[nH]n2)cc1.O=C(O)C(F)(F)F
InChIKey: MYJJTXWMAOBXHS-SNXUGILLSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 500.87, ALogP 6.24, HBA 3, HBD 1, PSA 41.15, QED 0.46
Compound (SMILES): O=C(O)C(F)(F)F.O=C([C@@H]1CC[C@@H](NCc2ccc(Cl)cc2)C[C@H]1c1ccc(F)cc1)N1CC(c2ccccc2)(c2ccccc2)C1
InChIKey: USMKLBUUAKGDPW-BAKKYWBDSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 553.12, ALogP 7.35, HBA 2, HBD 1, PSA 32.34, QED 0.26
Compound (SMILES): O=C(O)C(F)(F)F.O=C([C@@H]1CCN(CCc2ccc(Cl)cc2)C[C@H]1c1ccc(F)cc1)N1CC(c2ccccc2)(c2ccccc2)C1
InChIKey: IRQNJZJBUKVAGX-VMXYRSAXSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 553.12, ALogP 6.96, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): O=C(O)C(F)(F)F.O=C([C@H]1CCN(CCc2ccc(Cl)cc2)C[C@@H]1c1ccc(F)cc1)N1CC(c2ccccc2)(c2ccccc2)C1
InChIKey: IRQNJZJBUKVAGX-XWIRJDCTSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 553.12, ALogP 6.96, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): Fc1ccc([C@@H]2CN(CCc3ccc(Cl)cc3)CC[C@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIKey: OPRNFWIUKJGKDK-QGLFPKSOSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 494.44, ALogP 7.34, HBA 2, HBD 1, PSA 31.92, QED 0.3
Compound (SMILES): Fc1ccc([C@@H]2CN(CCc3ccccc3)CC[C@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIKey: YMCMQUBCJGRSFH-QGLFPKSOSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 460, ALogP 6.69, HBA 2, HBD 1, PSA 31.92, QED 0.35
Compound (SMILES): Fc1ccc([C@@H]2CN(CCc3ccccc3)CC[C@@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIKey: YMCMQUBCJGRSFH-CCQIZPNASA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 460, ALogP 6.69, HBA 2, HBD 1, PSA 31.92, QED 0.35
Compound (SMILES): Fc1ccc([C@H]2CN(CCc3ccccc3)CC[C@@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIKey: YMCMQUBCJGRSFH-ZDGKEXRSSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 460, ALogP 6.69, HBA 2, HBD 1, PSA 31.92, QED 0.35
Compound (SMILES): Fc1ccc([C@H]2CN(CCc3ccccc3)CC[C@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIKey: YMCMQUBCJGRSFH-JUJAXGASSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 460, ALogP 6.69, HBA 2, HBD 1, PSA 31.92, QED 0.35
Compound (SMILES): O=C(O)C(F)(F)F.OC(CN1CC[C@@H](c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1)c1ccccc1
InChIKey: SRWGFSYVADQBMD-NZGSWMBDSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 476, ALogP 6.18, HBA 3, HBD 2, PSA 52.15, QED 0.35
Compound (SMILES): O=C(CN1CC[C@@H](c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: MULXWNMTBYLTHZ-KGQXAQPSSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 473.98, ALogP 6.33, HBA 3, HBD 1, PSA 48.99, QED 0.33
Compound (SMILES): Fc1ccc([C@@H]2CN(Cc3ccc(Cl)cc3)CC[C@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIKey: ZJPRQJVLUGAUDO-KGQXAQPSSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 480.41, ALogP 7.3, HBA 2, HBD 1, PSA 31.92, QED 0.33
Compound (SMILES): Fc1ccc([C@@H]2CN(CCC(F)(F)F)CC[C@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIKey: RNPWNLOJHOFXCW-FDOHDBATSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 451.89, ALogP 6.39, HBA 2, HBD 1, PSA 31.92, QED 0.46
Compound (SMILES): Fc1ccc([C@@H]2CN(CC(F)(F)F)CC[C@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIKey: PLXPSCUMVOKDLU-VOMIJIAVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 437.87, ALogP 6, HBA 2, HBD 1, PSA 31.92, QED 0.51
Compound (SMILES): CC(C)(C)CN1CC[C@@H](c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1.O=C(O)C(F)(F)F
InChIKey: GFXYXECJCIISOL-NSLUPJTDSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 425.98, ALogP 6.49, HBA 2, HBD 1, PSA 31.92, QED 0.52
Compound (SMILES): CC(C)N1CC[C@@H](c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1.O=C(O)C(F)(F)F
InChIKey: PXBXUVAZFHFHDW-BHDTVMLSSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 397.93, ALogP 5.85, HBA 2, HBD 1, PSA 31.92, QED 0.6
Compound (SMILES): Fc1ccc([C@@H]2CNCC[C@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIKey: FABOGVUKLMRVPI-URBRKQAFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.84, ALogP 4.73, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): Clc1ccc(-c2cc(C3(c4ccccc4)CCN(CCc4ccccc4)CC3)[nH]n2)cc1.O=C(O)C(F)(F)F
InChIKey: NLNWRRDQWFADBO-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 442.01, ALogP 6.35, HBA 2, HBD 1, PSA 31.92, QED 0.38
Compound (SMILES): Fc1ccc(-c2cc(C3(c4ccccc4)CCN(CCc4ccccc4)CC3)[nH]n2)cc1.O=C(O)C(F)(F)F
InChIKey: GTVHCHGBEJYPGY-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.55, ALogP 5.84, HBA 2, HBD 1, PSA 31.92, QED 0.42
Compound (SMILES): Cn1nc(-c2ccc(F)cc2)cc1C1(c2ccccc2)CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIKey: JIENDHVEWFPTOW-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 439.58, ALogP 5.85, HBA 3, HBD 0, PSA 21.06, QED 0.38
Compound (SMILES): Cn1nc(C2(c3ccccc3)CCN(CCc3ccccc3)CC2)cc1-c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: NJDRQWJZCCNNGW-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.58, ALogP 5.85, HBA 3, HBD 0, PSA 21.06, QED 0.38
Compound (SMILES): Cn1nc(-c2ccc(F)cc2)cc1C1(c2ccccn2)CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIKey: UVWNKBDPYAQETP-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 440.57, ALogP 5.25, HBA 4, HBD 0, PSA 33.95, QED 0.41
Compound (SMILES): O=C(OCCc1ccccc1)c1sc2ccccc2c1OC1CCNCC1
InChIKey: ZCLNZFHPKFCPES-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 381.5, ALogP 4.43, HBA 5, HBD 1, PSA 47.56, QED 0.64
Compound (SMILES): COc1cccc(CCOC(=O)c2sc3ccccc3c2OC2CCNCC2)c1
InChIKey: QNULUVWJVPDIHA-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 411.52, ALogP 4.44, HBA 6, HBD 1, PSA 56.79, QED 0.58
Compound (SMILES): COc1cc(CCOC(=O)c2sc3ccccc3c2OC2CCNCC2)cc(OC)c1
InChIKey: QQHYQLNXKKHLDE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 441.55, ALogP 4.45, HBA 7, HBD 1, PSA 66.02, QED 0.52
Compound (SMILES): O=C(OCCCc1ccccc1)c1sc2ccccc2c1OC1CCNCC1
InChIKey: OSUAXRMAMVNABM-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.52, ALogP 4.82, HBA 5, HBD 1, PSA 47.56, QED 0.46
Compound (SMILES): O=C(OCCOc1ccccc1)c1sc2ccccc2c1OC1CCNCC1
InChIKey: AFYRMHPDNVZAFQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 397.5, ALogP 4.27, HBA 6, HBD 1, PSA 56.79, QED 0.48
Compound (SMILES): O=C(NCCc1ccccc1)c1sc2ccccc2c1OC1CCNCC1
InChIKey: QORVDNKCVUSQAV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.51, ALogP 4, HBA 4, HBD 2, PSA 50.36, QED 0.68
Compound (SMILES): O=C(NCCCc1ccccc1)c1sc2ccccc2c1OC1CCNCC1
InChIKey: ZJWCKBQFMRUZPC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.54, ALogP 4.39, HBA 4, HBD 2, PSA 50.36, QED 0.58
Compound (SMILES): O=C(NCCOc1ccccc1)c1sc2ccccc2c1OC1CCNCC1
InChIKey: QGIXGAGAWIFROV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.51, ALogP 3.84, HBA 5, HBD 2, PSA 59.59, QED 0.6
Compound (SMILES): c1ccc(Cc2noc(-c3sc4ccccc4c3OC3CCNCC3)n2)cc1
InChIKey: FYTRUJSSIGLRMT-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 391.5, ALogP 4.67, HBA 6, HBD 1, PSA 60.18, QED 0.54
Compound (SMILES): c1ccc(CCc2noc(-c3sc4ccccc4c3OC3CCNCC3)n2)cc1
InChIKey: URHQGRFJYKNFJF-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 405.52, ALogP 4.87, HBA 6, HBD 1, PSA 60.18, QED 0.5
Compound (SMILES): COc1cccc(Cc2noc(-c3sc4ccccc4c3OC3CCNCC3)n2)c1
InChIKey: CMJODPOQSHUAIJ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 421.52, ALogP 4.68, HBA 7, HBD 1, PSA 69.41, QED 0.49
Compound (SMILES): Clc1cccc(Cc2noc(-c3sc4ccccc4c3OC3CCNCC3)n2)c1
InChIKey: BKLRUXKKKBHGPD-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 425.94, ALogP 5.33, HBA 6, HBD 1, PSA 60.18, QED 0.47
Compound (SMILES): COc1cc(Cc2noc(-c3sc4ccccc4c3OC3CCNCC3)n2)cc(OC)c1
InChIKey: FAXSBMGLNUQJJK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.55, ALogP 4.69, HBA 8, HBD 1, PSA 78.64, QED 0.44
Compound (SMILES): c1ccc(Cc2nc(-c3sc4ccccc4c3OC3CCNCC3)no2)cc1
InChIKey: MWKGIYALGQNIOH-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 391.5, ALogP 4.67, HBA 6, HBD 1, PSA 60.18, QED 0.54
Compound (SMILES): COc1cccc(Cc2nc(-c3sc4ccccc4c3OC3CCNCC3)no2)c1
InChIKey: SUODRCVHKFQDJC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.52, ALogP 4.68, HBA 7, HBD 1, PSA 69.41, QED 0.49
Compound (SMILES): COc1cc(Cc2nc(-c3sc4ccccc4c3OC3CCNCC3)no2)cc(OC)c1
InChIKey: GXEPQBGKKHIWBV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.55, ALogP 4.69, HBA 8, HBD 1, PSA 78.64, QED 0.44
Compound (SMILES): c1ccc(Cc2n[nH]c(-c3sc4ccccc4c3OC3CCNCC3)n2)cc1
InChIKey: SPPDSZWXCUUHRX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 390.51, ALogP 4.41, HBA 5, HBD 2, PSA 62.83, QED 0.53
Compound (SMILES): c1ccc(Cc2nnc(-c3sc4ccccc4c3OC3CCNCC3)o2)cc1
InChIKey: QGWMVXIKFXJYNA-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 391.5, ALogP 4.67, HBA 6, HBD 1, PSA 60.18, QED 0.54
Compound (SMILES): COc1cccc(Cc2nnc(-c3sc4ccccc4c3OC3CCNCC3)o2)c1
InChIKey: RWKJYYGODHUKPP-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 421.52, ALogP 4.68, HBA 7, HBD 1, PSA 69.41, QED 0.49
Compound (SMILES): CC(c1ccccc1)c1nnc(-c2sc3ccccc3c2OC2CCNCC2)o1
InChIKey: JMFPGLKOJFIXHJ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 405.52, ALogP 5.23, HBA 6, HBD 1, PSA 60.18, QED 0.49
Compound (SMILES): CC(C)(c1ccccc1)c1nnc(-c2sc3ccccc3c2OC2CCNCC2)o1
InChIKey: HJZXPCUUPLEOTI-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 419.55, ALogP 5.41, HBA 6, HBD 1, PSA 60.18, QED 0.47
Compound (SMILES): c1ccc(C2(c3nnc(-c4sc5ccccc5c4OC4CCNCC4)o3)CC2)cc1
InChIKey: NZOYGIVRWNMMNF-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 417.53, ALogP 5.16, HBA 6, HBD 1, PSA 60.18, QED 0.49
Compound (SMILES): FC(F)(c1ccccc1)c1nnc(-c2sc3ccccc3c2OC2CCNCC2)o1
InChIKey: MEMCLGDMYYVYJO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 427.48, ALogP 5.22, HBA 6, HBD 1, PSA 60.18, QED 0.47
Compound (SMILES): c1ccc(C(c2ccccc2)c2nnc(-c3sc4ccccc4c3OC3CCNCC3)o2)cc1
InChIKey: FIMWPKGNVIPHSZ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 467.59, ALogP 6.26, HBA 6, HBD 1, PSA 60.18, QED 0.32
Compound (SMILES): COC(c1ccccc1)c1nnc(-c2sc3ccccc3c2OC2CCNCC2)o1
InChIKey: DLRLNTSNPGQSJE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 421.52, ALogP 4.82, HBA 7, HBD 1, PSA 69.41, QED 0.48
Compound (SMILES): OC(c1ccccc1)c1nnc(-c2sc3ccccc3c2OC2CCNCC2)o1
InChIKey: FHOSEIJBNAXYFY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 407.5, ALogP 4.16, HBA 7, HBD 2, PSA 80.41, QED 0.52
Compound (SMILES): Cc1n[nH]c(C)c1Cc1nnc(-c2sc3ccccc3c2OC2CCNCC2)o1
InChIKey: BSFSQCSQIOYTCL-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 409.52, ALogP 4.01, HBA 7, HBD 2, PSA 88.86, QED 0.52
Compound (SMILES): Cc1noc(C)c1Cc1nnc(-c2sc3ccccc3c2OC2CCNCC2)o1
InChIKey: KFCKBIWZAOBKIG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 410.5, ALogP 4.28, HBA 8, HBD 1, PSA 86.21, QED 0.53
Compound (SMILES): Cc1nn(C)c(C)c1Cc1nnc(-c2sc3ccccc3c2OC2CCNCC2)o1
InChIKey: XZORQADPEUSNQJ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.54, ALogP 4.02, HBA 8, HBD 1, PSA 78, QED 0.52
Compound (SMILES): Cc1n[nH]c(C)c1CCc1nnc(-c2sc3ccccc3c2OC2CCNCC2)o1
InChIKey: HNJCUSHLCUFLJA-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 423.54, ALogP 4.21, HBA 7, HBD 2, PSA 88.86, QED 0.48
Compound (SMILES): Cc1noc(C)c1CCc1nnc(-c2sc3ccccc3c2OC2CCNCC2)o1
InChIKey: XIHQTJMELNFWMX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 424.53, ALogP 4.47, HBA 8, HBD 1, PSA 86.21, QED 0.49
Compound (SMILES): Cc1nn(C)c(C)c1CCc1nnc(-c2sc3ccccc3c2OC2CCNCC2)o1
InChIKey: DNIIONVZOFIGID-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 437.57, ALogP 4.22, HBA 8, HBD 1, PSA 78, QED 0.49
Compound (SMILES): c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2cn1
InChIKey: MCPPMOSBWNMSOA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 414.52, ALogP 3.64, HBA 8, HBD 2, PSA 83.79, QED 0.53
Compound (SMILES): Fc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: IEPYZPJZYINELK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.51, ALogP 3.78, HBA 8, HBD 2, PSA 83.79, QED 0.47
Compound (SMILES): Clc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: YKDDWNDRNJMVDF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.96, ALogP 4.3, HBA 8, HBD 2, PSA 83.79, QED 0.45
Compound (SMILES): Cc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: FLNHSHVOGZEONH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 428.54, ALogP 3.95, HBA 8, HBD 2, PSA 83.79, QED 0.51
Compound (SMILES): O=c1[nH]ccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: CYWGQHJAUWDZKC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 430.52, ALogP 2.94, HBA 8, HBD 3, PSA 103.76, QED 0.46
Compound (SMILES): N#Cc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: UOXNTMLLQKBLLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 439.53, ALogP 3.51, HBA 9, HBD 2, PSA 107.58, QED 0.5
Compound (SMILES): c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2nn1
InChIKey: BOEVQFOAJBRYBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 415.51, ALogP 3.04, HBA 9, HBD 2, PSA 96.68, QED 0.53
Compound (SMILES): C[C@@H](CO)n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIKey: KDIKLUVXDINZHL-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 404.48, ALogP 2.08, HBA 9, HBD 3, PSA 104.02, QED 0.46
Compound (SMILES): O[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1
InChIKey: XMWHZKQZVIMLTH-SAABIXHNSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.54, ALogP 3, HBA 9, HBD 3, PSA 104.02, QED 0.44
Compound (SMILES): c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCCC3)c2cn1
InChIKey: UKUVHVSOTZPZBW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 428.54, ALogP 4.03, HBA 8, HBD 2, PSA 83.79, QED 0.51
Compound (SMILES): Cc1c2c(nn1-c1ccc(-c3nc4cc(C(=O)O)ccc4[nH]3)cc1)-c1ccccc1S(=O)(=O)N2C
InChIKey: SNFQMRCPTPDWBU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge for 15 mins by Ellman's method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 485.53, ALogP 4.23, HBA 6, HBD 2, PSA 121.18, QED 0.39
Compound (SMILES): Cc1c2c(nn1-c1ccc(-c3nc4cc(Br)ccc4[nH]3)cc1)-c1ccccc1S(=O)(=O)N2C
InChIKey: TXEINIIWMUILEH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge for 15 mins by Ellman's method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 520.41, ALogP 5.29, HBA 5, HBD 1, PSA 83.88, QED 0.34
Compound (SMILES): Cc1c2c(nn1-c1ccc(-c3nc4ccccc4[nH]3)cc1)-c1ccccc1S(=O)(=O)N2C
InChIKey: JFCFEUHUOLGWLT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge for 15 mins by Ellman's method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 441.52, ALogP 4.53, HBA 5, HBD 1, PSA 83.88, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(-n4nc5c(c4C)N(C)S(=O)(=O)c4ccccc4-5)cc3)nc2c1
InChIKey: HNEYIXBHCQDLFD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge for 15 mins by Ellman's method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 455.54, ALogP 4.84, HBA 5, HBD 1, PSA 83.88, QED 0.41
Compound (SMILES): Cc1cc2nc(-c3ccc(-n4nc5c(c4C)N(C)S(=O)(=O)c4ccccc4-5)cc3)[nH]c2cc1C
InChIKey: PSHGYERFYLKBNT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge for 15 mins by Ellman's method
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 469.57, ALogP 5.15, HBA 5, HBD 1, PSA 83.88, QED 0.39
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(-n4nc5c(c4C)N(C)S(=O)(=O)c4ccccc4-5)cc3)nc2c1
InChIKey: AWSXQDQGHHBFOB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge for 15 mins by Ellman's method
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 471.54, ALogP 4.54, HBA 6, HBD 1, PSA 93.11, QED 0.42
Compound (SMILES): Cc1c2c(nn1-c1ccc(-c3nc4ccccc4o3)cc1)-c1ccccc1S(=O)(=O)N2C
InChIKey: GRKOTSRAIASLDD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge for 15 mins by Ellman's method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 442.5, ALogP 4.79, HBA 6, HBD 0, PSA 81.23, QED 0.39
Compound (SMILES): CN1c2c(nn(-c3ccc(-c4nc5cc(C(=O)O)ccc5[nH]4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIKey: VRRLYCAQIWGAJI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge for 15 mins by Ellman's method
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 547.6, ALogP 5.59, HBA 6, HBD 2, PSA 121.18, QED 0.3
Compound (SMILES): CN1c2c(nn(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIKey: NUNKRQUDKAJLCJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge for 15 mins by Ellman's method
Measurement: IC50 = 9940 nM (pChEMBL 5)
Descriptors: MW 538.03, ALogP 6.54, HBA 5, HBD 1, PSA 83.88, QED 0.28
Compound (SMILES): CN1c2c(nn(-c3ccc(-c4nc5cc(Br)ccc5[nH]4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIKey: PZLXDLZHJDFPLP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge for 15 mins by Ellman's method
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 582.48, ALogP 6.65, HBA 5, HBD 1, PSA 83.88, QED 0.25
Compound (SMILES): CN1c2c(nn(-c3ccc(-c4nc5ccccc5[nH]4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIKey: VHNDEGIKHUJVBH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge for 15 mins by Ellman's method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 503.59, ALogP 5.89, HBA 5, HBD 1, PSA 83.88, QED 0.33
Compound (SMILES): CN1c2c(nn(-c3ccc(-c4nc5cncnc5[nH]4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIKey: LTNJPLUZUFEYSP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge for 15 mins by Ellman's method
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 505.56, ALogP 4.68, HBA 7, HBD 1, PSA 109.66, QED 0.37
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(-c3ccc(-n4nc5c(c4-c4ccccc4)N(C)S(=O)(=O)c4ccccc4-5)cc3)nc2c1
InChIKey: IFVONWLVMPHCMV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge for 15 mins by Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 575.65, ALogP 6.06, HBA 7, HBD 1, PSA 110.18, QED 0.25
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1
InChIKey: HZPQKJQPNSWLOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using p-nitrophenyl acetate as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 369.86, ALogP 2.11, HBA 4, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2cccc(Cl)c2)c1
InChIKey: JPLVODBVUFWKQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using p-nitrophenyl acetate as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 369.86, ALogP 2.11, HBA 4, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1
InChIKey: DVJVCYXKDBNYTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using p-nitrophenyl acetate as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 369.86, ALogP 2.11, HBA 4, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: ZJQFBQHCTDDCKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using p-nitrophenyl acetate as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 404.3, ALogP 2.77, HBA 4, HBD 3, PSA 101.29, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIKey: ZDTGLFZWPQNQRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using p-nitrophenyl acetate as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.4, ALogP 1.28, HBA 8, HBD 3, PSA 187.57, QED 0.36
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccco2)c1
InChIKey: IGQQBIOUVJXKBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using p-nitrophenyl acetate as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 325.37, ALogP 1.05, HBA 5, HBD 3, PSA 114.43, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2cccs2)c1
InChIKey: ANEATKAVCKHGKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using p-nitrophenyl acetate as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 341.44, ALogP 1.52, HBA 5, HBD 3, PSA 101.29, QED 0.73
Compound (SMILES): CC(C)(C)C(=O)NC(=S)Nc1cccc(S(N)(=O)=O)c1
InChIKey: HZUCRYLDSQEPQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using p-nitrophenyl acetate as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 315.42, ALogP 1.19, HBA 4, HBD 3, PSA 101.29, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2cc3ccccc3oc2=O)c1
InChIKey: OVKWYKQJPMYNJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using p-nitrophenyl acetate as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 403.44, ALogP 1.57, HBA 6, HBD 3, PSA 131.5, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: CQTRTOJETUBRNO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using p-nitrophenyl acetate as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.44, ALogP 1.57, HBA 6, HBD 3, PSA 131.5, QED 0.45
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(O)c(F)c2)cc1
InChIKey: TVENLJDYWYTMAB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 349.41, ALogP 4.39, HBA 3, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): O=C(c1ccc(CN2CCC(CCO)CC2)cc1)c1ccc(O)c(F)c1
InChIKey: NTYSPJOKYWFNJE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 357.43, ALogP 3.36, HBA 4, HBD 2, PSA 60.77, QED 0.78
Compound (SMILES): Fc1cc(Cl)ccc1-c1nn2c(-c3ccncc3)nnc2s1
InChIKey: JCUAXIWUMYCVRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 21260 nM (pChEMBL 4.670000076293945)
Descriptors: MW 331.76, ALogP 3.71, HBA 6, HBD 0, PSA 55.97, QED 0.56