lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(Nc2nc(NCCN3CCOCC3)nc3[nH]ncc23)cc1
InChIKey: WSOOKKKWRKBGTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 1.98, HBA 7, HBD 3, PSA 90.99, QED 0.62
Compound (SMILES): CN(C)c1nc(Nc2ccc(F)cc2)c2cn[nH]c2n1
InChIKey: MANCBIKCESTSDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 272.29, ALogP 2.3, HBA 5, HBD 2, PSA 69.73, QED 0.77
Compound (SMILES): CCN(CC)c1nc(Nc2ccc(F)cc2)c2cn[nH]c2n1
InChIKey: MQKOODQBUDKMEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 4535 nM (pChEMBL 5.340000152587891)
Descriptors: MW 300.34, ALogP 3.08, HBA 5, HBD 2, PSA 69.73, QED 0.76
Compound (SMILES): Fc1ccc(Nc2nc(N3CCOCC3)nc3[nH]ncc23)cc1
InChIKey: ALXXXCXQNDTUNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 2618 nM (pChEMBL 5.579999923706055)
Descriptors: MW 314.32, ALogP 2.07, HBA 6, HBD 2, PSA 78.96, QED 0.77
Compound (SMILES): Fc1ccc(Nc2nc(N3CCCCC3)nc3[nH]ncc23)cc1
InChIKey: OZXSHKZLOMHBMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 2198 nM (pChEMBL 5.659999847412109)
Descriptors: MW 312.35, ALogP 3.23, HBA 5, HBD 2, PSA 69.73, QED 0.78
Compound (SMILES): CC1CC(C)CN(c2nc(Nc3ccc(F)cc3)c3cn[nH]c3n2)C1
InChIKey: IOVQFLUXSBRREX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 5866 nM (pChEMBL 5.230000019073486)
Descriptors: MW 340.41, ALogP 3.72, HBA 5, HBD 2, PSA 69.73, QED 0.76
Compound (SMILES): CC1CCN(c2nc(Nc3ccc(F)cc3)c3cn[nH]c3n2)CC1
InChIKey: UWBORGXYFBQQJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 3673 nM (pChEMBL 5.429999828338623)
Descriptors: MW 326.38, ALogP 3.47, HBA 5, HBD 2, PSA 69.73, QED 0.77
Compound (SMILES): CN1CCN(c2nc(Nc3ccc(F)cc3)c3cn[nH]c3n2)CC1
InChIKey: KYVNAKFDWJNJRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 327.37, ALogP 1.99, HBA 6, HBD 2, PSA 72.97, QED 0.77
Compound (SMILES): OCCN1CCN(c2nc(Nc3ccc(F)cc3)c3cn[nH]c3n2)CC1
InChIKey: DIMLKEYFPZRTJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 357.39, ALogP 1.35, HBA 7, HBD 3, PSA 93.2, QED 0.63
Compound (SMILES): Fc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3[nH]ncc23)cc1
InChIKey: OOFJTZQVWIXPHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 403.47, ALogP 3.56, HBA 6, HBD 2, PSA 72.97, QED 0.53
Compound (SMILES): Fc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc3[nH]ncc23)cc1
InChIKey: KDNSQBSCUAOXCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 389.44, ALogP 3.56, HBA 6, HBD 2, PSA 72.97, QED 0.56
Compound (SMILES): Fc1ccc(Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nc3[nH]ncc23)cc1
InChIKey: SXCANJNHFZQFPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 407.43, ALogP 3.7, HBA 6, HBD 2, PSA 72.97, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(c2nc(Nc3ccc(F)cc3)c3cn[nH]c3n2)CC1
InChIKey: UJJNMVKYNKUIRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 = 1725 nM (pChEMBL 5.760000228881836)
Descriptors: MW 419.46, ALogP 3.57, HBA 7, HBD 2, PSA 82.2, QED 0.51
Compound (SMILES): CCN(CC)c1nc(Nc2cccc(OC)c2)c2cn[nH]c2n1
InChIKey: HGLBJEIAVUCWNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 = 5422 nM (pChEMBL 5.269999980926514)
Descriptors: MW 312.38, ALogP 2.95, HBA 6, HBD 2, PSA 78.96, QED 0.73
Compound (SMILES): Cc1ccc2c(NCCN)ccnc2c1
InChIKey: BPTXBEBCBIYNJE-UHFFFAOYSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 201.27, ALogP 1.91, HBA 3, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): NCCNc1ccnc2cc(C(F)(F)F)ccc12
InChIKey: JAEDCEBPJIBQDO-UHFFFAOYSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 255.24, ALogP 2.62, HBA 3, HBD 2, PSA 50.94, QED 0.89
Compound (SMILES): COc1ccc2c(NCCN)ccnc2c1
InChIKey: UZYGRPKEIPMAGS-UHFFFAOYSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 = 103000 nM (pChEMBL 3.990000009536743)
Descriptors: MW 217.27, ALogP 1.61, HBA 4, HBD 2, PSA 60.17, QED 0.82
Compound (SMILES): O=[N+]([O-])c1cccc(CSc2nnc(Cn3nnc4ccccc43)o2)c1
InChIKey: JLGLXWSVCOJMDM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK assembly (unknown origin) after 20 mins by TRAP-PCR-ELISA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 368.38, ALogP 3.06, HBA 9, HBD 0, PSA 112.77, QED 0.29
Compound (SMILES): Fc1ccc(CSc2nnc(Cn3nnc4ccccc43)o2)cc1
InChIKey: IPMMEPZMBZPQQR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK assembly (unknown origin) after 20 mins by TRAP-PCR-ELISA
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 341.37, ALogP 3.29, HBA 7, HBD 0, PSA 69.63, QED 0.52
Compound (SMILES): Brc1ccc(CSc2nnc(Cn3nnc4ccccc43)o2)cc1
InChIKey: MHVGVZWNCUWMDZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK assembly (unknown origin) after 20 mins by TRAP-PCR-ELISA
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 402.28, ALogP 3.92, HBA 7, HBD 0, PSA 69.63, QED 0.47
Compound (SMILES): Cc1ccc(CSc2nnc(Cn3nnc4ccccc43)o2)cc1
InChIKey: LJQWAVGPGIVBTF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK assembly (unknown origin) after 20 mins by TRAP-PCR-ELISA
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 337.41, ALogP 3.46, HBA 7, HBD 0, PSA 69.63, QED 0.52
Compound (SMILES): COc1ccc(CSc2nnc(Cn3nnc4ccccc43)o2)cc1
InChIKey: VJQJEOQTNHDWIM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK assembly (unknown origin) after 20 mins by TRAP-PCR-ELISA
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 353.41, ALogP 3.16, HBA 8, HBD 0, PSA 78.86, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nnc(Cn3nnc4ccccc43)o2)cc1
InChIKey: ZVTWZOWLMREGMZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK assembly (unknown origin) after 20 mins by TRAP-PCR-ELISA
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 368.38, ALogP 3.06, HBA 9, HBD 0, PSA 112.77, QED 0.29
Compound (SMILES): Clc1ccc(CSc2nnc(Cn3nnc4ccccc43)o2)cc1Cl
InChIKey: XJUZKNUVFHVWBX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK assembly (unknown origin) after 20 mins by TRAP-PCR-ELISA
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 392.27, ALogP 4.46, HBA 7, HBD 0, PSA 69.63, QED 0.47
Compound (SMILES): Fc1ccc(CSc2nnc(Cn3nnc4ccccc43)o2)cc1F
InChIKey: RRCPWGPIIDSJTM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK assembly (unknown origin) after 20 mins by TRAP-PCR-ELISA
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 359.36, ALogP 3.43, HBA 7, HBD 0, PSA 69.63, QED 0.51
Compound (SMILES): Fc1ccccc1CSc1nnc(Cn2nnc3ccccc32)o1
InChIKey: ASWLCWWRPHAQFT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK assembly (unknown origin) after 20 mins by TRAP-PCR-ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 341.37, ALogP 3.29, HBA 7, HBD 0, PSA 69.63, QED 0.52
Compound (SMILES): Clc1ccccc1CSc1nnc(Cn2nnc3ccccc32)o1
InChIKey: OJGWNOSQXMYVJR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK assembly (unknown origin) after 20 mins by TRAP-PCR-ELISA
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 357.83, ALogP 3.81, HBA 7, HBD 0, PSA 69.63, QED 0.51
Compound (SMILES): Brc1ccccc1CSc1nnc(Cn2nnc3ccccc32)o1
InChIKey: VFAOYFBDZINGDU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK assembly (unknown origin) after 20 mins by TRAP-PCR-ELISA
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 402.28, ALogP 3.92, HBA 7, HBD 0, PSA 69.63, QED 0.47
Compound (SMILES): Cc1ccccc1CSc1nnc(Cn2nnc3ccccc32)o1
InChIKey: LAOWBKXYQLPWEV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK assembly (unknown origin) after 20 mins by TRAP-PCR-ELISA
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 337.41, ALogP 3.46, HBA 7, HBD 0, PSA 69.63, QED 0.52
Compound (SMILES): COc1ccccc1CSc1nnc(Cn2nnc3ccccc32)o1
InChIKey: CFHZAFSZVHYKJH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK assembly (unknown origin) after 20 mins by TRAP-PCR-ELISA
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.41, ALogP 3.16, HBA 8, HBD 0, PSA 78.86, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccccc1CSc1nnc(Cn2nnc3ccccc32)o1
InChIKey: AUWDZJUBIWYONR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK assembly (unknown origin) after 20 mins by TRAP-PCR-ELISA
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 368.38, ALogP 3.06, HBA 9, HBD 0, PSA 112.77, QED 0.29
Compound (SMILES): Fc1cccc(CSc2nnc(Cn3nnc4ccccc43)o2)c1
InChIKey: RLDVXLDNXGHYDL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK assembly (unknown origin) after 20 mins by TRAP-PCR-ELISA
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.37, ALogP 3.29, HBA 7, HBD 0, PSA 69.63, QED 0.52
Compound (SMILES): Clc1cccc(CSc2nnc(Cn3nnc4ccccc43)o2)c1
InChIKey: ZDFJOBFGAMPHIM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK assembly (unknown origin) after 20 mins by TRAP-PCR-ELISA
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 357.83, ALogP 3.81, HBA 7, HBD 0, PSA 69.63, QED 0.51
Compound (SMILES): Brc1cccc(CSc2nnc(Cn3nnc4ccccc43)o2)c1
InChIKey: GJSSKQFZNGPPFI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK assembly (unknown origin) after 20 mins by TRAP-PCR-ELISA
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.28, ALogP 3.92, HBA 7, HBD 0, PSA 69.63, QED 0.47
Compound (SMILES): Cc1cccc(CSc2nnc(Cn3nnc4ccccc43)o2)c1
InChIKey: AJHXRNHRTLSBRH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK assembly (unknown origin) after 20 mins by TRAP-PCR-ELISA
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.41, ALogP 3.46, HBA 7, HBD 0, PSA 69.63, QED 0.52
Compound (SMILES): COc1cccc(CSc2nnc(Cn3nnc4ccccc43)o2)c1
InChIKey: PATYSBIJEBRZQW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK assembly (unknown origin) after 20 mins by TRAP-PCR-ELISA
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 353.41, ALogP 3.16, HBA 8, HBD 0, PSA 78.86, QED 0.49
Compound (SMILES): COc1cccc(Nc2nc(N3CCN(C)CC3)nc3[nH]ncc23)c1
InChIKey: LOPJVAGARVXXHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 339.4, ALogP 1.86, HBA 7, HBD 2, PSA 82.2, QED 0.75
Compound (SMILES): COc1cccc(Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nc3[nH]ncc23)c1
InChIKey: IXGSJWCUFRFSHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 419.46, ALogP 3.57, HBA 7, HBD 2, PSA 82.2, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nc3[nH]ncc23)cc1
InChIKey: KJMXIYYOCRCVFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 419.46, ALogP 3.57, HBA 7, HBD 2, PSA 82.2, QED 0.51
Compound (SMILES): COc1ccc(-c2csc(N)c2C(=O)OC(C)C)cc1OC
InChIKey: WEHPOCNINSGWET-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.4, ALogP 3.58, HBA 6, HBD 1, PSA 70.78, QED 0.85
Compound (SMILES): COc1ccc(-c2csc(N)c2C(=O)OCc2ccccc2)cc1OC
InChIKey: DXFCCKZJJXVRFH-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of atypical PKCzeta (unknown origin) using CREBtide as substrate incubated for 1 hr measured every 2.5 mins by ADP Quest assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 369.44, ALogP 4.37, HBA 6, HBD 1, PSA 70.78, QED 0.65
Compound (SMILES): COc1cccc(COC(=O)c2c(-c3ccc(OC)c(OC)c3)csc2N)c1
InChIKey: KUYKGKWALOSLME-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.47, ALogP 4.38, HBA 7, HBD 1, PSA 80.01, QED 0.59
Compound (SMILES): COc1ccc(-c2csc(N)c2C(=O)OCc2ccccc2F)cc1OC
InChIKey: RHHMMDZTAHYGJS-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Luminescence-Based Kinase Assay: IC50 values were determined using an in vitro luminescence-based kinase assay against aPKCζ to elucidate a pharmacophore. The IC50 values determined for isopropyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (also referred to as PKCl-diMeO, PKCζl-diMeO, or PKCzl3), and compounds described herein and illustrated in FIGS. 1, 3, and 7 are described in Table 1. The IC50 values were determined using an ADP Quest assay with 500 ng/ml aPKCζ, 10 μM CREBtide, and 10 μM ATP. In PKCζ kinase activity assays using 30 μM of candidate compound, PKCl-diMeO and the compounds illustrated in FIG. 7 resulted in a 55-100% inhibition in kinase activity.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 387.43, ALogP 4.51, HBA 6, HBD 1, PSA 70.78, QED 0.63
Compound (SMILES): CCNC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1N
InChIKey: IDVAPOIEFWYEGC-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Luminescence-Based Kinase Assay: IC50 values were determined using an in vitro luminescence-based kinase assay against aPKCζ to elucidate a pharmacophore. The IC50 values determined for isopropyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (also referred to as PKCl-diMeO, PKCζl-diMeO, or PKCzl3), and compounds described herein and illustrated in FIGS. 1, 3, and 7 are described in Table 1. The IC50 values were determined using an ADP Quest assay with 500 ng/ml aPKCζ, 10 μM CREBtide, and 10 μM ATP. In PKCζ kinase activity assays using 30 μM of candidate compound, PKCl-diMeO and the compounds illustrated in FIG. 7 resulted in a 55-100% inhibition in kinase activity.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.39, ALogP 2.76, HBA 5, HBD 2, PSA 73.58, QED 0.89
Compound (SMILES): COc1ccc(-c2csc(N)c2C#N)cc1OC
InChIKey: QEDSBOVKPQYQKK-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Luminescence-Based Kinase Assay: IC50 values were determined using an in vitro luminescence-based kinase assay against aPKCζ to elucidate a pharmacophore. The IC50 values determined for isopropyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (also referred to as PKCl-diMeO, PKCζl-diMeO, or PKCzl3), and compounds described herein and illustrated in FIGS. 1, 3, and 7 are described in Table 1. The IC50 values were determined using an ADP Quest assay with 500 ng/ml aPKCζ, 10 μM CREBtide, and 10 μM ATP. In PKCζ kinase activity assays using 30 μM of candidate compound, PKCl-diMeO and the compounds illustrated in FIG. 7 resulted in a 55-100% inhibition in kinase activity.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 260.32, ALogP 2.89, HBA 5, HBD 1, PSA 68.27, QED 0.92
Compound (SMILES): CCOC(=O)c1c(-c2ccc(N)cc2)csc1N
InChIKey: ZRXWNOGVCDTEHB-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of atypical PKCzeta (unknown origin) using CREBtide as substrate incubated for 1 hr measured every 2.5 mins by ADP Quest assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 262.33, ALogP 2.76, HBA 5, HBD 2, PSA 78.34, QED 0.66
Compound (SMILES): CCOC(=O)c1c(-c2ccc(N(C)C)cc2)csc1N
InChIKey: YAZWNGDLKIJVLM-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Luminescence-Based Kinase Assay: IC50 values were determined using an in vitro luminescence-based kinase assay against aPKCζ to elucidate a pharmacophore. The IC50 values determined for isopropyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (also referred to as PKCl-diMeO, PKCζl-diMeO, or PKCzl3), and compounds described herein and illustrated in FIGS. 1, 3, and 7 are described in Table 1. The IC50 values were determined using an ADP Quest assay with 500 ng/ml aPKCζ, 10 μM CREBtide, and 10 μM ATP. In PKCζ kinase activity assays using 30 μM of candidate compound, PKCl-diMeO and the compounds illustrated in FIG. 7 resulted in a 55-100% inhibition in kinase activity.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 290.39, ALogP 3.24, HBA 5, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): CCOC(=O)c1c(-c2ccc3c(c2)OCO3)csc1N
InChIKey: WVUMZXGXSXTSDX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.33, ALogP 2.9, HBA 6, HBD 1, PSA 70.78, QED 0.88
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2F)csc1N
InChIKey: CWECPXDZTSQYHR-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of atypical PKCzeta (unknown origin) using CREBtide as substrate incubated for 1 hr measured every 2.5 mins by ADP Quest assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.33, ALogP 3.32, HBA 5, HBD 1, PSA 61.55, QED 0.88
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)c(F)c2)csc1N
InChIKey: UGEFWTARRKFURL-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Luminescence-Based Kinase Assay: IC50 values were determined using an in vitro luminescence-based kinase assay against aPKCζ to elucidate a pharmacophore. The IC50 values determined for isopropyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (also referred to as PKCl-diMeO, PKCζl-diMeO, or PKCzl3), and compounds described herein and illustrated in FIGS. 1, 3, and 7 are described in Table 1. The IC50 values were determined using an ADP Quest assay with 500 ng/ml aPKCζ, 10 μM CREBtide, and 10 μM ATP. In PKCζ kinase activity assays using 30 μM of candidate compound, PKCl-diMeO and the compounds illustrated in FIG. 7 resulted in a 55-100% inhibition in kinase activity.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 295.33, ALogP 3.32, HBA 5, HBD 1, PSA 61.55, QED 0.88
Compound (SMILES): Nc1scc(-c2ccc3c(c2)OCO3)c1C(=O)OCc1ccccc1
InChIKey: RVJRTLZWCGBQQB-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Luminescence-Based Kinase Assay: IC50 values were determined using an in vitro luminescence-based kinase assay against aPKCζ to elucidate a pharmacophore. The IC50 values determined for isopropyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (also referred to as PKCl-diMeO, PKCζl-diMeO, or PKCzl3), and compounds described herein and illustrated in FIGS. 1, 3, and 7 are described in Table 1. The IC50 values were determined using an ADP Quest assay with 500 ng/ml aPKCζ, 10 μM CREBtide, and 10 μM ATP. In PKCζ kinase activity assays using 30 μM of candidate compound, PKCl-diMeO and the compounds illustrated in FIG. 7 resulted in a 55-100% inhibition in kinase activity.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.4, ALogP 4.08, HBA 6, HBD 1, PSA 70.78, QED 0.72
Compound (SMILES): O=C(COc1cc(=O)oc2ccccc12)N1CCN(c2ccccc2)CC1
InChIKey: HTLYRLFRLVTNIN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.4, ALogP 2.52, HBA 5, HBD 0, PSA 62.99, QED 0.67
Compound (SMILES): O=C(COc1cc(=O)oc2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: PKKUPJBNYDTFOM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 433.29, ALogP 3.83, HBA 5, HBD 0, PSA 62.99, QED 0.59
Compound (SMILES): O=C(COc1cc(=O)oc2ccccc12)N1CCN(c2ccccc2F)CC1
InChIKey: QENLVZFJTAHMMQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.39, ALogP 2.66, HBA 5, HBD 0, PSA 62.99, QED 0.65
Compound (SMILES): O=C(COc1cc(=O)oc2ccccc12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: FPPPXTWVBWUUER-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 382.39, ALogP 2.66, HBA 5, HBD 0, PSA 62.99, QED 0.65
Compound (SMILES): O=C(COc1cc(=O)oc2ccccc12)N1CCN(c2ccccc2O)CC1
InChIKey: YTDZILXNTXIXBP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.4, ALogP 2.23, HBA 6, HBD 1, PSA 83.22, QED 0.7
Compound (SMILES): O=C(CCCOc1cc(=O)oc2ccccc12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: RZCLLWVFGVZYFK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.45, ALogP 3.44, HBA 5, HBD 0, PSA 62.99, QED 0.46
Compound (SMILES): O=C(CCCOc1cc(=O)oc2ccccc12)N1CCN(c2ccccc2)CC1
InChIKey: SOZXYTKALVQKGY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 3.3, HBA 5, HBD 0, PSA 62.99, QED 0.48
Compound (SMILES): O=C(CCCOc1cc(=O)oc2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: PACATDLNKIJSMJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.35, ALogP 4.61, HBA 5, HBD 0, PSA 62.99, QED 0.4
Compound (SMILES): O=C(CCCOc1cc(=O)oc2ccccc12)N1CCN(c2ccccc2F)CC1
InChIKey: DZNHSCYZHTYTCH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.45, ALogP 3.44, HBA 5, HBD 0, PSA 62.99, QED 0.46
Compound (SMILES): O=C(CCCOc1cc(=O)oc2ccccc12)N1CCN(c2ccccc2O)CC1
InChIKey: FBPFFPKWWRMRCJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.45, ALogP 3.01, HBA 6, HBD 1, PSA 83.22, QED 0.5
Compound (SMILES): O=C(COc1cc(=O)oc2ccccc12)N1CCC(Cc2ccccc2)CC1
InChIKey: PVZQZMAYZYAFRR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 377.44, ALogP 3.65, HBA 4, HBD 0, PSA 59.75, QED 0.64
Compound (SMILES): O=C(CCCOc1cc(=O)oc2ccccc12)N1CCC(Cc2ccccc2)CC1
InChIKey: WWCCTNJSLRMIRU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 405.49, ALogP 4.43, HBA 4, HBD 0, PSA 59.75, QED 0.43
Compound (SMILES): O=C(COc1cc(=O)oc2ccccc12)NC1CCN(Cc2ccccc2)CC1
InChIKey: JFNNVUVYWSVONQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.46, ALogP 2.95, HBA 5, HBD 1, PSA 71.78, QED 0.65
Compound (SMILES): O=C(CCCOc1cc(=O)oc2ccccc12)NC1CCN(Cc2ccccc2)CC1
InChIKey: OQQJACYMHXMQOJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 420.51, ALogP 3.73, HBA 5, HBD 1, PSA 71.78, QED 0.44
Compound (SMILES): O=C(COc1cc(=O)oc2ccccc12)N1CCC(O)(c2ccc(Br)cc2)CC1
InChIKey: SFCUHNJETIBXQM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.31, ALogP 3.44, HBA 5, HBD 1, PSA 79.98, QED 0.61
Compound (SMILES): O=C(COc1cc(=O)oc2ccccc12)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: OXLYGBFMBXURMS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.86, ALogP 3.34, HBA 5, HBD 1, PSA 79.98, QED 0.66
Compound (SMILES): O=C(CCCOc1cc(=O)oc2ccccc12)N1CCC(O)(c2ccc(Br)cc2)CC1
InChIKey: OFHHZLOUFGBSEO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.36, ALogP 4.22, HBA 5, HBD 1, PSA 79.98, QED 0.42
Compound (SMILES): O=C(CCCOc1cc(=O)oc2ccccc12)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: RQCRMFIIAOLWJO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.91, ALogP 4.12, HBA 5, HBD 1, PSA 79.98, QED 0.46
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccc(O)cc3)c2c1
InChIKey: AZEFJXIVYWAMHA-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHH1
Assay: Inhibition of Mycobacterium tuberculosis TrxR after 10 mins by microplate reader analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.33, ALogP 4, HBA 4, HBD 2, PSA 54.38, QED 0.71
Compound (SMILES): CSCCNC1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1
InChIKey: KGHGIUQUZJQJNM-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHH1
Assay: Inhibition of Mycobacterium tuberculosis TrxR after 10 mins by microplate reader analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 425.64, ALogP 4.96, HBA 4, HBD 2, PSA 44.37, QED 0.5
Compound (SMILES): O=C(O)[C@H](Cc1cc2ccccc2[nH]1)NCc1c[nH]c2ccccc12
InChIKey: JAICHMWWLYPFJK-IBGZPJMESA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHH1
Assay: Inhibition of Mycobacterium tuberculosis TrxR after 10 mins by microplate reader analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 333.39, ALogP 3.43, HBA 2, HBD 4, PSA 80.91, QED 0.44
Compound (SMILES): CC(c1c[nH]nc1-c1ccccc1)N1CCC(CCC(=O)Nc2ccccc2)CC1
InChIKey: ODOVTEFMVFIJDE-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHH1
Assay: Inhibition of Mycobacterium tuberculosis TrxR after 10 mins by microplate reader analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 402.54, ALogP 5.27, HBA 3, HBD 2, PSA 61.02, QED 0.57
Compound (SMILES): Nc1nc(-c2cc3ccc(O)cc3oc2=O)cs1
InChIKey: DLNIJBXAQKNZNI-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHH1
Assay: Inhibition of Mycobacterium tuberculosis TrxR after 10 mins by microplate reader analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 260.27, ALogP 2.2, HBA 6, HBD 2, PSA 89.35, QED 0.65
Compound (SMILES): COc1ccc(C(=O)O[C@H]2C[C@H]3[C@]4(C)CO[C@@H](c5ccccc5)O[C@H]4CC[C@]3(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]23C)cc1
InChIKey: XIAXCKTUNUGJKS-WVGFPPCDSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 679.77, ALogP 6.68, HBA 10, HBD 1, PSA 126.55, QED 0.23
Compound (SMILES): C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2cccc(Cl)c2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
InChIKey: JBZIAQMBDHYAAJ-MKSFZIRSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 684.19, ALogP 7.32, HBA 9, HBD 1, PSA 117.32, QED 0.22
Compound (SMILES): C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2cccc(C#N)c2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
InChIKey: XYTSXLWNAAXFIS-WVGFPPCDSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 674.75, ALogP 6.54, HBA 10, HBD 1, PSA 141.11, QED 0.24
Compound (SMILES): C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2cccc(Br)c2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
InChIKey: WFUZEGYAYGGPQL-MKSFZIRSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 728.64, ALogP 7.43, HBA 9, HBD 1, PSA 117.32, QED 0.21
Compound (SMILES): C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2ccc(C=O)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
InChIKey: UHTMDUPQTKHTBJ-WVGFPPCDSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 677.75, ALogP 6.48, HBA 10, HBD 1, PSA 134.39, QED 0.18
Compound (SMILES): O=C(NCCCCCF)Oc1cccc(C2=NCCO2)c1
InChIKey: PFCJACHHFBAEAO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [3H]anandamide as substrate preincubated for 60 mins by liquid scintillation spectroscopy
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 294.33, ALogP 2.69, HBA 4, HBD 1, PSA 59.92, QED 0.79
Compound (SMILES): O=C(O)c1cc2c(C#Cc3cccc(Cl)c3)c(-c3ccc(OC(F)(F)F)cc3)oc2cc1O
InChIKey: PGCBSCVOXKRKBF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 294) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate by spectrometric analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 472.8, ALogP 6.46, HBA 4, HBD 2, PSA 79.9, QED 0.33
Compound (SMILES): O=C(O)c1cc2c(C#Cc3ccc(Cl)c(Cl)c3)c(-c3ccc(OC(F)(F)F)cc3)oc2cc1O
InChIKey: HRJZQYKXWXVHCF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 507.25, ALogP 7.11, HBA 4, HBD 2, PSA 79.9, QED 0.29
Compound (SMILES): O=C(O)c1cc2c(C#Cc3ccsc3)c(-c3ccc(OC(F)(F)F)cc3)oc2cc1O
InChIKey: PIWBWXOWRLMZPA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 444.39, ALogP 5.86, HBA 5, HBD 2, PSA 79.9, QED 0.39
Compound (SMILES): O=C(O)COc1cccc(C#Cc2c(-c3ccc(OC(F)(F)F)cc3)oc3cc(O)c(C(=O)O)cc23)c1
InChIKey: INKGMUYCBIXDMF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 512.39, ALogP 5.27, HBA 6, HBD 3, PSA 126.43, QED 0.3
Compound (SMILES): CC(C)c1ccc(NC(=O)COc2cccc(-c3oc4cc(O)c(C(=O)O)cc4c3C#Cc3cccc(Cl)c3)c2)cc1
InChIKey: PPOLTQDGFSKQGI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 294) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate by spectrometric analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 580.04, ALogP 7.7, HBA 5, HBD 3, PSA 109, QED 0.17
Compound (SMILES): CCCNC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1
InChIKey: ZAKVHDWXAFAMTH-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant LMWPTP (unknown origin) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 503.94, ALogP 5.46, HBA 5, HBD 3, PSA 109, QED 0.29
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1)NC1CC1
InChIKey: IIURSEJMCKFEQG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin) using pNPP as substrate incubated for 60 mins by spectrophotometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 501.92, ALogP 5.21, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1)Nc1ccccc1
InChIKey: DFRAQEPTUYBOPU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 537.96, ALogP 6.57, HBA 5, HBD 3, PSA 109, QED 0.21
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: YEQMIPZSWSONIT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 596.08, ALogP 7.02, HBA 5, HBD 3, PSA 109, QED 0.21
Compound (SMILES): O=C(O)c1cc2c(C#Cc3cccc(Cl)c3)c(-c3ccc(OCC(=O)N4CCC(c5ccc(Cl)c(Cl)c5)CC4)cc3)oc2cc1O
InChIKey: NLSBTSREKMJBNM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 674.96, ALogP 8.65, HBA 5, HBD 2, PSA 100.21, QED 0.17
Compound (SMILES): COc1ccc(CNC(=O)COc2ccc(-c3oc4cc(O)c(C(=O)O)cc4c3C#Cc3cccc(Cl)c3)cc2)cc1OC
InChIKey: ZPADSLQTACUIOL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 612.03, ALogP 6.27, HBA 7, HBD 3, PSA 127.46, QED 0.17
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1)NCCc1ccc(Cl)cc1Cl
InChIKey: RVQQKCITSXPBFY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 634.9, ALogP 7.6, HBA 5, HBD 3, PSA 109, QED 0.15
Compound (SMILES): O=C(O)COc1cccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)c1
InChIKey: ZMRQFSIRFKMPNQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 294) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate by spectrometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 462.84, ALogP 5.02, HBA 5, HBD 3, PSA 117.2, QED 0.36
Compound (SMILES): O=C(O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1
InChIKey: MVXDJODNTDKLTA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 294) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate by spectrometric analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 462.84, ALogP 5.02, HBA 5, HBD 3, PSA 117.2, QED 0.36
Compound (SMILES): C#Cc1c(-c2cccc3ccccc23)oc2cc(O)c(C(=O)O)cc12
InChIKey: DAQFDYBGYTXLMM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 328.32, ALogP 4.64, HBA 3, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): C#Cc1c(-c2ccc(-c3ccccc3)cc2)oc2cc(O)c(C(=O)O)cc12
InChIKey: LLOLYYJHYGHTOY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 354.36, ALogP 5.15, HBA 3, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): C#Cc1c(-c2cccc(Cl)c2)oc2cc(O)c(C(=O)O)cc12
InChIKey: CFVFSIMHAATJSB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.71, ALogP 4.14, HBA 3, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): C#Cc1c(-c2ccc(OC(F)(F)F)cc2)oc2cc(O)c(C(=O)O)cc12
InChIKey: CIGQJLGCBGFBJN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 294) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate by spectrometric analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 362.26, ALogP 4.38, HBA 4, HBD 2, PSA 79.9, QED 0.68
Compound (SMILES): C#Cc1c(-c2ccc(Oc3ccccc3)cc2)oc2cc(O)c(C(=O)O)cc12
InChIKey: RUGWCZFSYXQKMP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 370.36, ALogP 5.28, HBA 4, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): O=C1Nc2ccc(I)cc2C(=O)N([C@@H](C(=O)O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIKey: HQEQUYKKMMKSSX-VQTJNVASSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins by fluorescence polarization assay in presence of P4 peptide
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 581.19, ALogP 5.56, HBA 3, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)[C@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(F)c(F)c1
InChIKey: AGRQHAQMUFKJFC-FQEVSTJZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins by fluorescence polarization assay in presence of P4 peptide
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 477.9, ALogP 4.41, HBA 3, HBD 3, PSA 102.5, QED 0.44
Compound (SMILES): O=C(NCCc1ccccc1)C(Cc1ccccc1)n1c(=O)[nH]c2cc(Cl)ccc21
InChIKey: OKGUJMNDVYLPNY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins by fluorescence polarization assay in presence of P4 peptide
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 419.91, ALogP 4.13, HBA 3, HBD 2, PSA 66.89, QED 0.47
Compound (SMILES): O=C(NC1CCCCC1)C(Cc1ccccc1)n1c(=O)[nH]c2cc(Cl)ccc21
InChIKey: PYBNFOLOUUXRTM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antagonist activity at MDM2 (unknown origin)-p53 complex assessed as release of p53 by NMR spectroscopic analysis
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 397.91, ALogP 4.22, HBA 3, HBD 2, PSA 66.89, QED 0.68