lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1cccnc1
InChIKey: VEFSZHQQQXLTPA-JTQLQIEISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human PREP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 277.09
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccnc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: QWMROLCIGVLHNY-STQMWFEESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.17
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccncc1
InChIKey: NFLFYUMFQNNIPE-JTQLQIEISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human PREP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 277.09
Compound (SMILES): C[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: DRBWRJPFNOBNIO-KOLCDFICSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human PREP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 291.12
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: JBEIDHHJQWKELT-PWSUYJOCSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human PREP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 290.13
Compound (SMILES): C[C@@H](NC(=O)c1cccnc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: BWLKWDMTSRDUKS-KOLCDFICSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human PREP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 291.12
Compound (SMILES): C[C@@H](NC(=O)c1ccncc1F)C(=O)N1CCC[C@H]1B(O)O
InChIKey: ODUXGFPXUMBHHE-KCJUWKMLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human PREP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.11
Compound (SMILES): C[C@@H](NC(=O)c1ccncc1Cl)C(=O)N1CCC[C@H]1B(O)O
InChIKey: LIXQSARDPQLLTH-KCJUWKMLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human PREP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 325.56
Compound (SMILES): CCCCCCNC(=O)n1cc(C)c(=O)[nH]c1=O
InChIKey: VEEWGVTWJDZTKK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 253.3, ALogP 0.98, HBA 4, HBD 2, PSA 83.96, QED 0.77
Compound (SMILES): CCCCCCNC(=O)n1cc(Cl)c(=O)[nH]c1=O
InChIKey: MVWIGWIKOQYGRO-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 273.72, ALogP 1.33, HBA 4, HBD 2, PSA 83.96, QED 0.79
Compound (SMILES): CCCCCCNC(=O)n1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIKey: LLRJQFMAXXADBL-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 307.27, ALogP 1.69, HBA 4, HBD 2, PSA 83.96, QED 0.81
Compound (SMILES): CCCCCCNC(=O)n1cc(CC)c(=O)[nH]c1=O
InChIKey: KTQZLYPNFBVPDF-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 267.33, ALogP 1.24, HBA 4, HBD 2, PSA 83.96, QED 0.76
Compound (SMILES): CCCCCCNC(=O)n1cc(CO)c(=O)[nH]c1=O
InChIKey: IXSXFLYNLHCSFO-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 269.3, ALogP 0.17, HBA 5, HBD 3, PSA 104.19, QED 0.64
Compound (SMILES): CCCCCCNC(=O)n1cc(OC)c(=O)[nH]c1=O
InChIKey: LZFDNVNCBYANIS-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 269.3, ALogP 0.68, HBA 5, HBD 2, PSA 93.19, QED 0.74
Compound (SMILES): CCCCCCNC(=O)n1cc(N(C)Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: BEKIUIYGGADQSJ-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 358.44, ALogP 2.31, HBA 5, HBD 2, PSA 87.2, QED 0.71
Compound (SMILES): CCCCCCNC(=O)n1cc(N2CCOCC2)c(=O)[nH]c1=O
InChIKey: RGKUHRPLIWRTSV-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 324.38, ALogP 0.51, HBA 6, HBD 2, PSA 96.43, QED 0.74
Compound (SMILES): CCCCCCNC(=O)n1cc(N2CCN(C)CC2)c(=O)[nH]c1=O
InChIKey: CRVXCAMRLXJUKG-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.42, ALogP 0.43, HBA 6, HBD 2, PSA 90.44, QED 0.73
Compound (SMILES): CCCCCCNC(=O)n1cc(-c2ccccc2)c(=O)[nH]c1=O
InChIKey: BBZFIIUFDXKSHN-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 315.37, ALogP 2.34, HBA 4, HBD 2, PSA 83.96, QED 0.8
Compound (SMILES): CCCCCCNC(=O)n1cc(I)c(=O)[nH]c1=O
InChIKey: CCVKTQUZWQCGOE-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 365.17, ALogP 1.28, HBA 4, HBD 2, PSA 83.96, QED 0.61
Compound (SMILES): CCCCCCNC(=O)n1cc(Br)c(=O)[nH]c1=O
InChIKey: DNJPRWUWXCQZFI-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 318.17, ALogP 1.44, HBA 4, HBD 2, PSA 83.96, QED 0.81
Compound (SMILES): CCCCCCNC(=O)n1cc(C#N)c(=O)[nH]c1=O
InChIKey: HXOGFPFEQNRKFH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH using [3H]-AEA as substrate by liquid chromatography-mass spectrometry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 264.28, ALogP 0.55, HBA 5, HBD 2, PSA 107.75, QED 0.76
Compound (SMILES): CCCCCCNC(=O)n1cc(NC)c(=O)[nH]c1=O
InChIKey: AKFJHMZDHFEJLR-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 268.32, ALogP 0.72, HBA 5, HBD 3, PSA 95.99, QED 0.66
Compound (SMILES): CCCCCCNC(=O)n1cc(F)c(=O)n(C)c1=O
InChIKey: UIRPYMKPNKAPPJ-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 271.29, ALogP 0.82, HBA 5, HBD 1, PSA 73.1, QED 0.81
Compound (SMILES): CCCCCCNC(=O)n1ccc(=O)n(C)c1=O
InChIKey: ZKUUTUUOFDGQTD-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 253.3, ALogP 0.68, HBA 5, HBD 1, PSA 73.1, QED 0.78
Compound (SMILES): CCCCCCNC(=O)n1cc(F)c(=O)n(CC)c1=O
InChIKey: HGQGETJKBGEZSI-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 285.32, ALogP 1.31, HBA 5, HBD 1, PSA 73.1, QED 0.8
Compound (SMILES): CCCCCCNC(=O)n1cc(F)c(=O)n(CC2CC2)c1=O
InChIKey: WXUQCRYZVDSMBW-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 311.36, ALogP 1.7, HBA 5, HBD 1, PSA 73.1, QED 0.78
Compound (SMILES): CCCCCCNC(=O)n1cc(F)c(=O)n(C(=O)C(C)C)c1=O
InChIKey: HNHMKHUFPLLTMR-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 327.36, ALogP 1.58, HBA 6, HBD 1, PSA 90.17, QED 0.8
Compound (SMILES): CCCCCCNC(=O)n1cc(F)c(=O)n(C(=O)OC)c1=O
InChIKey: URSLLVMSZORYOI-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 315.3, ALogP 0.9, HBA 7, HBD 1, PSA 99.4, QED 0.81
Compound (SMILES): CCCCCCNC(=O)n1cc(F)c(=O)n(C(=O)OCC)c1=O
InChIKey: SSJVZADIEAIFGH-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 329.33, ALogP 1.29, HBA 7, HBD 1, PSA 99.4, QED 0.79
Compound (SMILES): CCCCCCNC(=O)n1cc(F)c(=O)n(C(=O)OCC(C)C)c1=O
InChIKey: OUCNMBDVUWJQBT-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 357.38, ALogP 1.93, HBA 7, HBD 1, PSA 99.4, QED 0.75
Compound (SMILES): CCCCCCNC(=O)n1cc(F)c(=O)n(C(=O)c2ccccc2)c1=O
InChIKey: DFKUCUBLDFSSQJ-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.37, ALogP 1.98, HBA 6, HBD 1, PSA 90.17, QED 0.8
Compound (SMILES): CCCCNC(=O)n1ccc(=O)[nH]c1=O
InChIKey: WHXBXWBJILSECA-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 211.22, ALogP -0.11, HBA 4, HBD 2, PSA 83.96, QED 0.68
Compound (SMILES): CCCCCNC(=O)n1ccc(=O)[nH]c1=O
InChIKey: GNPSKUBDWAAFCZ-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 225.25, ALogP 0.28, HBA 4, HBD 2, PSA 83.96, QED 0.72
Compound (SMILES): CCCCCCCNC(=O)n1ccc(=O)[nH]c1=O
InChIKey: AKNCRBJIXCHIIB-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 253.3, ALogP 1.06, HBA 4, HBD 2, PSA 83.96, QED 0.74
Compound (SMILES): CCCCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O
InChIKey: JNQHBKLRBXQHJO-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 285.32, ALogP 1.59, HBA 4, HBD 2, PSA 83.96, QED 0.75
Compound (SMILES): CCCCCCCCNC(=O)n1ccc(=O)[nH]c1=O
InChIKey: APIANRWBTKJTPG-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 267.33, ALogP 1.45, HBA 4, HBD 2, PSA 83.96, QED 0.73
Compound (SMILES): CCCCCCCCNC(=O)n1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIKey: WHQYZSQAVZUYNA-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 335.33, ALogP 2.47, HBA 4, HBD 2, PSA 83.96, QED 0.75
Compound (SMILES): CCCCCCCCCNC(=O)n1ccc(=O)[nH]c1=O
InChIKey: RZUOIEMNIBAUSN-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 281.36, ALogP 1.84, HBA 4, HBD 2, PSA 83.96, QED 0.71
Compound (SMILES): CCCCCCCCNC(=O)n1cc(F)c(=O)n(C(=O)OC)c1=O
InChIKey: CNFCQRORZACRKA-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 343.36, ALogP 1.68, HBA 7, HBD 1, PSA 99.4, QED 0.76
Compound (SMILES): CCCCCCNC(=O)n1ccc(=O)[nH]c1=O
InChIKey: URIQHRVESCIELP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 239.27, ALogP 0.67, HBA 4, HBD 2, PSA 83.96, QED 0.74
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2cc(-c3ccncc3)ccc12
InChIKey: INDQWOOKLCAIBK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells assessed as inhibition of S935 phosphorylation
Measurement: EC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 307.36, ALogP 2.61, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): C[C@@H](Nc1c(C(N)=O)nnc2cc(-c3ccncc3)ccc12)C1CC1
InChIKey: UUJZEVZCQJFBFS-LLVKDONJSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells assessed as inhibition of S935 phosphorylation
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 333.4, ALogP 3, HBA 5, HBD 2, PSA 93.79, QED 0.75
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2ccc(-c3ccncc3)cc12
InChIKey: CBUYLKNNQWQNOK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 307.36, ALogP 2.61, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2ccc(-c3cn[nH]c3)cc12
InChIKey: VWAQJEAWMUVOCA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells assessed as inhibition of S935 phosphorylation
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 296.33, ALogP 1.94, HBA 5, HBD 3, PSA 109.58, QED 0.68
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2cc(-c3cn[nH]c3)ccc12
InChIKey: XFTPWNPHPOUHGS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 296.33, ALogP 1.94, HBA 5, HBD 3, PSA 109.58, QED 0.68
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2ccc(-c3cnn(C)c3)cc12
InChIKey: FSXIGPMPCSBZDX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 310.36, ALogP 1.95, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2cc(-c3cnn(C)c3)ccc12
InChIKey: HRYFKEPDIFHNOB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 310.36, ALogP 1.95, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2cc(N3CCN(C)CC3)ccc12
InChIKey: JSGNHFVUNFUTOO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 328.42, ALogP 1.3, HBA 6, HBD 2, PSA 87.38, QED 0.88
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2cc(N3CCOCC3)ccc12
InChIKey: YMNHISNDWVXKND-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) by TR-FRET assay in presence of ATP
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 315.38, ALogP 1.39, HBA 6, HBD 2, PSA 93.37, QED 0.89
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2cc(-c3cnsc3)ccc12
InChIKey: OIMDQFFAUBTXHL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells assessed as inhibition of S935 phosphorylation
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 313.39, ALogP 2.67, HBA 6, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): CNC(=O)c1nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2c1NC(C)C
InChIKey: RAUUBCQCCDUMGC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 398.49, ALogP 2.88, HBA 6, HBD 2, PSA 101.05, QED 0.69
Compound (SMILES): CNC(=O)c1nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2c1N[C@H](C)C1CC1
InChIKey: BEJAMPAJTWOOOZ-CYBMUJFWSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 424.53, ALogP 3.27, HBA 6, HBD 2, PSA 101.05, QED 0.63
Compound (SMILES): Cc1c(-c2ccncc2)ccc2c(NC(C)C)c(C(N)=O)nnc12
InChIKey: MUYJSTCODAMPRU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 321.38, ALogP 2.92, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): CC(C)Nc1c(C(N)=O)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: JZGUOMOIPAOOAG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 383.47, ALogP 3.22, HBA 5, HBD 2, PSA 102.15, QED 0.7
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: HXZURUMJDIMZJI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) by TR-FRET assay in presence of ATP
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 384.46, ALogP 2.62, HBA 6, HBD 2, PSA 115.04, QED 0.7
Compound (SMILES): CC[C@@H](C)Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: YZXCJRMUYASHMW-GFCCVEGCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells assessed as inhibition of S935 phosphorylation
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 398.49, ALogP 3.01, HBA 6, HBD 2, PSA 115.04, QED 0.66
Compound (SMILES): C[C@@H](Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12)C1CC1
InChIKey: HAZVCDSGCISCHC-GFCCVEGCSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) by TR-FRET assay in presence of ATP
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 410.5, ALogP 3.01, HBA 6, HBD 2, PSA 115.04, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(NC4CCC4)c(C(N)=O)nnc3c2)cc1
InChIKey: DVEKPOFBEAWBKW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) by TR-FRET assay in presence of ATP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 396.47, ALogP 2.76, HBA 6, HBD 2, PSA 115.04, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(NCC4CC4)c(C(N)=O)nnc3c2)cc1
InChIKey: OUVODORRDYCXFE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 396.47, ALogP 2.62, HBA 6, HBD 2, PSA 115.04, QED 0.66
Compound (SMILES): CCNc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: JVNPFRPEBOYSIN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 370.43, ALogP 2.23, HBA 6, HBD 2, PSA 115.04, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(NC4CCOCC4)c(C(N)=O)nnc3c2)cc1
InChIKey: UKQCBSGYFZKNDZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 426.5, ALogP 2.39, HBA 7, HBD 2, PSA 124.27, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(NC4CC4)c(C(N)=O)nnc3c2)cc1
InChIKey: VGVBLDHBHNVQGA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 382.45, ALogP 2.37, HBA 6, HBD 2, PSA 115.04, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(NC4CCOC4)c(C(N)=O)nnc3c2)cc1
InChIKey: PFHLDEWGWJUBDF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 412.47, ALogP 2, HBA 7, HBD 2, PSA 124.27, QED 0.66
Compound (SMILES): CNc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: BCMPSFSONAGIFL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 356.41, ALogP 1.84, HBA 6, HBD 2, PSA 115.04, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(N)c(C(N)=O)nnc3c2)cc1
InChIKey: LGJDNSHFSUCVIW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 342.38, ALogP 1.38, HBA 6, HBD 2, PSA 129.03, QED 0.74
Compound (SMILES): C[C@@H](Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12)c1ccccc1
InChIKey: LJDRUYMIGWBCNB-OAHLLOKOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 1495 nM (pChEMBL 5.829999923706055)
Descriptors: MW 446.53, ALogP 3.97, HBA 6, HBD 2, PSA 115.04, QED 0.46
Compound (SMILES): NC(=O)c1nnc2cc(-c3ccncc3)ccc2c1NCCCO
InChIKey: YAGKSVSVQYJXKY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 323.36, ALogP 1.58, HBA 6, HBD 3, PSA 114.02, QED 0.59
Compound (SMILES): NC(=O)c1nnc2cc(-c3ccncc3)ccc2c1NCCO
InChIKey: RNEXPAVSSIKSGB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 309.33, ALogP 1.19, HBA 6, HBD 3, PSA 114.02, QED 0.65
Compound (SMILES): NC(=O)c1ccccc1C(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIKey: NQBMWVZOZJOOQI-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 412.85, ALogP 4.73, HBA 5, HBD 1, PSA 103.3, QED 0.36
Compound (SMILES): C1CSCCN1
InChIKey: BRNULMACUQOKMR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 103.19, ALogP 0.32, HBA 2, HBD 1, PSA 12.03, QED 0.47
Compound (SMILES): N#CCC(N)=O
InChIKey: DGJMPUGMZIKDRO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 R263A mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 84.08, ALogP -0.61, HBA 2, HBD 1, PSA 66.88, QED 0.46
Compound (SMILES): N#C/C(=C\C=C\c1ccccc1)C(N)=O
InChIKey: XAJGXVJASRQCKD-VCABWLAWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 R263A mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 46170 nM (pChEMBL 4.340000152587891)
Descriptors: MW 198.22, ALogP 1.64, HBA 2, HBD 1, PSA 66.88, QED 0.46
Compound (SMILES): CNC(=O)CC#N
InChIKey: LIHUTSFYFGCWQP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 98.11, ALogP -0.35, HBA 2, HBD 1, PSA 52.89, QED 0.49
Compound (SMILES): CCNC(=O)CC#N
InChIKey: VARXTXAOJGBDDV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 112.13, ALogP 0.04, HBA 2, HBD 1, PSA 52.89, QED 0.55
Compound (SMILES): CCCNC(=O)CC#N
InChIKey: QXWFLDZVDBAJAG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 126.16, ALogP 0.43, HBA 2, HBD 1, PSA 52.89, QED 0.6
Compound (SMILES): N#CCC(=O)NCc1ccccc1
InChIKey: JQVMRGYDSQFFJC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 R263A mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 90830 nM (pChEMBL 4.039999961853027)
Descriptors: MW 174.2, ALogP 1.22, HBA 2, HBD 1, PSA 52.89, QED 0.75
Compound (SMILES): N#C/C(=C\C=C\c1ccccc1)C(=O)NCc1ccccc1
InChIKey: RUZVBNIIMZBGQA-NTIJCTKGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 R263A mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 288.35, ALogP 3.47, HBA 2, HBD 1, PSA 52.89, QED 0.52
Compound (SMILES): N#CC(C#N)=c1c(=O)c2cccc3c(Oc4ccc(Cl)cc4)ccc1c32
InChIKey: KYXYOAYQWRWUIV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 356.77, ALogP 4.15, HBA 4, HBD 0, PSA 73.88, QED 0.54
Compound (SMILES): COc1ccc(Oc2ccc3c(=C(C#N)C#N)c(=O)c4cccc2c43)cc1
InChIKey: GVKROZXKOSQFDA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 352.35, ALogP 3.51, HBA 5, HBD 0, PSA 83.11, QED 0.56
Compound (SMILES): CC(C)c1ccc(Oc2ccc3c(=C(C#N)C#N)c(=O)c4cccc2c43)cc1
InChIKey: UDVBMMDZBKGNTP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 364.4, ALogP 4.62, HBA 4, HBD 0, PSA 73.88, QED 0.53
Compound (SMILES): CCC(C)(C)c1ccc(Oc2ccc3c(=C(C#N)C#N)c(=O)c4cccc2c43)cc1
InChIKey: MNGHAWVRBFNCQL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 392.46, ALogP 5.19, HBA 4, HBD 0, PSA 73.88, QED 0.48
Compound (SMILES): COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C/c1[nH]cc(C)c1C
InChIKey: WWCUWINBLGJKMQ-DJKKODMXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin)
Measurement: Ki = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 317.39, ALogP 4.49, HBA 2, HBD 2, PSA 53.17, QED 0.73
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl)c1cc(Cl)cc(Br)c1O
InChIKey: YOLBUKIMKCWMFK-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin)
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 535.63, ALogP 6.2, HBA 4, HBD 2, PSA 83.47, QED 0.42
Compound (SMILES): CCCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: MIOWSYXKBKEWOH-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 784.4, ALogP 8.73, HBA 9, HBD 2, PSA 124.89, QED 0.06
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIKey: VRWFLNVDDMVVDA-OFMCOEKFSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of ARK5 (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1412.37
Compound (SMILES): O=C1NCCc2ccc(O)c(c2)Oc2c(Br)cc(cc2Br)CCNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)C/C1=N\O
InChIKey: AJMQODPAUXMBSS-DCRHPOARSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1019.13
Compound (SMILES): Cc1c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n(C)c(=O)n1C
InChIKey: MEWSBKJAUCDJSK-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 490.34, ALogP 2.79, HBA 6, HBD 2, PSA 110.4, QED 0.55
Compound (SMILES): Cn1c(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n(C)c1=O
InChIKey: RUVVTIYWVAZMKF-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 544.31, ALogP 3.5, HBA 6, HBD 2, PSA 110.4, QED 0.49
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)C(=O)O
InChIKey: XWJUDXXALXRTIE-SFHVURJKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 469.93, ALogP 2.45, HBA 6, HBD 2, PSA 110.4, QED 0.58
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C(F)(F)F)n(C)c(=O)n(C)c2=O)cc1)C(=O)O
InChIKey: BZEBVNQBGHZGIZ-INIZCTEOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 523.9, ALogP 3.16, HBA 6, HBD 2, PSA 110.4, QED 0.52
Compound (SMILES): COCCC1(C(=O)N[C@@H](Cc2ccc(-c3c(C)n(C)c(=O)n(C)c3=O)cc2)C(=O)O)CCCC1
InChIKey: PQEXVAMKRQHKJU-IBGZPJMESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 471.55, ALogP 1.77, HBA 7, HBD 2, PSA 119.63, QED 0.58
Compound (SMILES): Cc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(=O)n(C)c(=O)n1C
InChIKey: LYHCGYLAKNFJSM-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 457.43, ALogP 1.76, HBA 6, HBD 2, PSA 110.4, QED 0.59
Compound (SMILES): CCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)C(=O)O
InChIKey: YJBJPRUILPSVFT-IBGZPJMESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 483.95, ALogP 2.7, HBA 6, HBD 2, PSA 110.4, QED 0.54
Compound (SMILES): Cc1c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3C(C)C)C(=O)O)cc2)c(=O)n(C)c(=O)n1C
InChIKey: RCMILHNCCRVJJC-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 497.98, ALogP 3.26, HBA 6, HBD 2, PSA 110.4, QED 0.52
Compound (SMILES): CC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc2c(c1)OCCCO2
InChIKey: DKJCFKYXIFNEOB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 83600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 354.38, ALogP 3.68, HBA 4, HBD 0, PSA 51.13, QED 0.83
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc2c(c1)OCCCO2
InChIKey: DQQYGMAXFRKJKB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 82600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 370.84, ALogP 4.2, HBA 4, HBD 0, PSA 51.13, QED 0.8
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc2c(c1)OCCCO2
InChIKey: KFGIPVXQPLKUSS-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 76400 nM (pChEMBL 4.119999885559082)
Descriptors: MW 415.29, ALogP 4.31, HBA 4, HBD 0, PSA 51.13, QED 0.73
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc2c(c1)OCCCO2
InChIKey: NVDCBEGCEURYOV-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 54900 nM (pChEMBL 4.260000228881836)
Descriptors: MW 350.42, ALogP 3.85, HBA 4, HBD 0, PSA 51.13, QED 0.83
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc4c(c3)OCCCO4)C2)cc1
InChIKey: LEBPVFRPBIXIIL-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 366.42, ALogP 3.55, HBA 5, HBD 0, PSA 60.36, QED 0.83
Compound (SMILES): CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccc2c(c1)OCCCO2
InChIKey: PJGOWJKDDHTROO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 93200 nM (pChEMBL 4.03000020980835)
Descriptors: MW 381.39, ALogP 3.45, HBA 6, HBD 0, PSA 94.27, QED 0.6
Compound (SMILES): CC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc2c(c1)OCO2
InChIKey: ABGQICRXAWVMLP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 326.33, ALogP 3.25, HBA 4, HBD 0, PSA 51.13, QED 0.85
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc2c(c1)OCO2
InChIKey: VADRURNWPYMJLW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 342.78, ALogP 3.77, HBA 4, HBD 0, PSA 51.13, QED 0.83
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc4c(c3)OCO4)C2)cc1
InChIKey: MVYIJGFELZBKGF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 899.5 nM (pChEMBL 6.050000190734863)
Descriptors: MW 338.36, ALogP 3.12, HBA 5, HBD 0, PSA 60.36, QED 0.86
Compound (SMILES): CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccc2c(c1)OCO2
InChIKey: UKRUODORKNYEGN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 353.33, ALogP 3.02, HBA 6, HBD 0, PSA 94.27, QED 0.62