lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCCCn1c(Sc2cc(Br)cc(Br)c2)nc2c(N)ncnc21
InChIKey: PBPSEYFACMVEIM-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 467.19, ALogP 4.5, HBA 6, HBD 1, PSA 69.62, QED 0.44
Compound (SMILES): C#CCCCn1c(Sc2cc(Cl)nc(Cl)c2)nc2c(N)ncnc21
InChIKey: UFFUNOBLCJEJDR-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 379.28, ALogP 3.67, HBA 7, HBD 1, PSA 82.51, QED 0.41
Compound (SMILES): C#CCCCn1c(Sc2cc(C#N)cc(C#N)c2)nc2c(N)ncnc21
InChIKey: QEHLYGWMLPEVJI-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 359.42, ALogP 2.72, HBA 8, HBD 1, PSA 117.2, QED 0.55
Compound (SMILES): C#CCCCn1c(Sc2ccc(Cl)c(Cl)c2)nc2c(N)ncnc21
InChIKey: JYNZAIBVDQDZLY-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 378.29, ALogP 4.28, HBA 6, HBD 1, PSA 69.62, QED 0.53
Compound (SMILES): C#CCCCn1c(Sc2ccc(Cl)c(Cl)c2Cl)nc2c(N)ncnc21
InChIKey: SJJMVWOPNWUEOV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 39470 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.73, ALogP 4.93, HBA 6, HBD 1, PSA 69.62, QED 0.37
Compound (SMILES): C#CCCCn1c(Sc2c(C)cc(C)cc2C)nc2c(N)ncnc21
InChIKey: FFJTXDGAXOSYBK-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 65500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 351.48, ALogP 3.9, HBA 6, HBD 1, PSA 69.62, QED 0.56
Compound (SMILES): C#CCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: SISKUQCJINRVCH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.26, ALogP 3.89, HBA 6, HBD 1, PSA 69.62, QED 0.71
Compound (SMILES): C#CCCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: WZPLQMKYIQDOEL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.32, ALogP 4.67, HBA 6, HBD 1, PSA 69.62, QED 0.49
Compound (SMILES): CC#CCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: ZEVICYVIEIVSKT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.26, ALogP 3.89, HBA 6, HBD 1, PSA 69.62, QED 0.71
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc(Cl)cc(Cl)c1)n2CCC(F)(F)F
InChIKey: ZLZMWDUZDPEBLT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.24, ALogP 4.82, HBA 6, HBD 1, PSA 69.62, QED 0.67
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc(Cl)cc(Cl)c1)n2CCCC(F)(F)F
InChIKey: NYIZGBXCYQAVEQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.26, ALogP 5.21, HBA 6, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc(Cl)cc(Cl)c1)n2CCCCC(F)(F)F
InChIKey: LTJOKQMEAZUMFW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.29, ALogP 5.6, HBA 6, HBD 1, PSA 69.62, QED 0.51
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc(Cl)cc(Cl)c1)n2CCCCCC(F)(F)F
InChIKey: KGQFDYLGCHNDRN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.32, ALogP 5.99, HBA 6, HBD 1, PSA 69.62, QED 0.45
Compound (SMILES): N#CCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: MWRFBRVQFKNMML-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.28, ALogP 4.17, HBA 7, HBD 1, PSA 93.41, QED 0.67
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc(Cl)cc(Cl)c1)n2Cc1ccccc1
InChIKey: VWRULWWGFWWIBL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.31, ALogP 4.91, HBA 6, HBD 1, PSA 69.62, QED 0.53
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc(Cl)cc(Cl)c1)n2CCc1ccccc1
InChIKey: CVPIOYVUNCZFCF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.34, ALogP 5.11, HBA 6, HBD 1, PSA 69.62, QED 0.49
Compound (SMILES): CCCC(C)n1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: GTDLTMUIYSSVPM-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 382.32, ALogP 5.23, HBA 6, HBD 1, PSA 69.62, QED 0.65
Compound (SMILES): C#CCC(C)n1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: GOBMSZHARFDNEY-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 378.29, ALogP 4.45, HBA 6, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): C#CCC(CC)n1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: LJTNOYPELVDKGP-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.32, ALogP 4.84, HBA 6, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): CCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: GYAYKIDKTVWJLI-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.29, ALogP 4.67, HBA 6, HBD 1, PSA 69.62, QED 0.71
Compound (SMILES): CCCC(C)n1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: WBRCSQKAHZWSMP-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 382.32, ALogP 5.23, HBA 6, HBD 1, PSA 69.62, QED 0.65
Compound (SMILES): C#CCCn1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: VBRMJZNSXXIWMQ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 364.26, ALogP 3.89, HBA 6, HBD 1, PSA 69.62, QED 0.71
Compound (SMILES): C#CCC(C)n1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: BDEUROAQBFDQAP-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.29, ALogP 4.45, HBA 6, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): C#CCC(CC)n1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: YGUTYYUOAZFJHD-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 392.32, ALogP 4.84, HBA 6, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): C#CCCCn1c([S+]([O-])c2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: UALUUJFVBHJEKW-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 394.29, ALogP 3.3, HBA 6, HBD 1, PSA 92.68, QED 0.41
Compound (SMILES): C#CCCCn1c(S(=O)(=O)c2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: ZNEWHTNHARNEHZ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 410.29, ALogP 2.96, HBA 7, HBD 1, PSA 103.76, QED 0.51
Compound (SMILES): C#CCCCn1c(Oc2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: FEFZZFGJJQHRTF-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.22, ALogP 3.92, HBA 6, HBD 1, PSA 78.85, QED 0.55
Compound (SMILES): C#CCCCn1c(Cc2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: WEKCPOJSNIFBEO-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 360.25, ALogP 3.72, HBA 5, HBD 1, PSA 69.62, QED 0.56
Compound (SMILES): C#CCCCn1c(C(=O)c2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: FKXRNDGSXRXKNT-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 374.23, ALogP 3.36, HBA 6, HBD 1, PSA 86.69, QED 0.42
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3ccccc3Cl)nc1-2
InChIKey: XJWUPFZMVZFAIP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.83, ALogP 3.47, HBA 7, HBD 1, PSA 93.41, QED 0.71
Compound (SMILES): COc1ccccc1Sc1nc2c(N)ncn(CCCC#N)c-2n1
InChIKey: OCWISNTYDXPVSO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.41, ALogP 2.82, HBA 8, HBD 1, PSA 102.64, QED 0.69
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3ccccc3CO)nc1-2
InChIKey: FJBSHTXTPZXCNA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.41, ALogP 2.31, HBA 8, HBD 2, PSA 113.64, QED 0.66
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3ccccc3OC(F)(F)F)nc1-2
InChIKey: KCCMOGFDQMMQMD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.38, ALogP 3.71, HBA 8, HBD 1, PSA 102.64, QED 0.64
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3ccc(Cl)cc3Cl)nc1-2
InChIKey: HGYDERWAOZJDHO-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 379.28, ALogP 4.12, HBA 7, HBD 1, PSA 93.41, QED 0.67
Compound (SMILES): Cc1ccc(Sc2nc3c(N)ncn(CCCC#N)c-3n2)c(C)c1
InChIKey: PGSVTCXIHDBDIQ-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 54100 nM (pChEMBL 4.269999980926514)
Descriptors: MW 338.44, ALogP 3.43, HBA 7, HBD 1, PSA 93.41, QED 0.72
Compound (SMILES): COc1ccc(Sc2nc3c(N)ncn(CCCC#N)c-3n2)c(OC)c1
InChIKey: FUYDAVTTZGKYQR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.44, ALogP 2.83, HBA 9, HBD 1, PSA 111.87, QED 0.63
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3cc(Cl)ccc3Cl)nc1-2
InChIKey: VLEVFULKMRPGCI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.28, ALogP 4.12, HBA 7, HBD 1, PSA 93.41, QED 0.67
Compound (SMILES): Cc1ccc(C)c(Sc2nc3c(N)ncn(CCCC#N)c-3n2)c1
InChIKey: CUKUYWRUVUUMPT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.44, ALogP 3.43, HBA 7, HBD 1, PSA 93.41, QED 0.72
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3cc(C(F)(F)F)ccc3Cl)nc1-2
InChIKey: FIVMBKGDJDCAJO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.83, ALogP 4.49, HBA 7, HBD 1, PSA 93.41, QED 0.62
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3cc(Cl)cc(Cl)c3)nc1-2
InChIKey: FXJPTHFQLWCVPK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.28, ALogP 4.12, HBA 7, HBD 1, PSA 93.41, QED 0.67
Compound (SMILES): Cc1cc(C)cc(Sc2nc3c(N)ncn(CCCC#N)c-3n2)c1
InChIKey: YIBYHLNWBIGDRD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.44, ALogP 3.43, HBA 7, HBD 1, PSA 93.41, QED 0.72
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3cc(Cl)c(Cl)cc3Cl)nc1-2
InChIKey: BPSOXFKTEGXGJF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.72, ALogP 4.78, HBA 7, HBD 1, PSA 93.41, QED 0.48
Compound (SMILES): Cc1cc(C)c(Sc2nc3c(N)ncn(CCCC#N)c-3n2)c(C)c1
InChIKey: VTAYLFDKJOBVDU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.47, ALogP 3.74, HBA 7, HBD 1, PSA 93.41, QED 0.7
Compound (SMILES): Cc1ccc(Sc2nc3c(N)ncn(CCCNC(C)C)c-3n2)c(C)c1
InChIKey: TZMCKZZYFVEDSB-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 370.53, ALogP 3.52, HBA 7, HBD 2, PSA 81.65, QED 0.62
Compound (SMILES): CC(C)NCCCn1cnc(N)c2nc(Sc3cc(Cl)cc(Cl)c3)nc1-2
InChIKey: JXZICEAMGFPHHC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.36, ALogP 4.21, HBA 7, HBD 2, PSA 81.65, QED 0.57
Compound (SMILES): CC(C)NCCCn1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: SNYMPSKRLVXMEM-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 411.36, ALogP 4.25, HBA 7, HBD 2, PSA 81.65, QED 0.57
Compound (SMILES): CC(C)NCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: JYSLFQTWNRYWJT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 411.36, ALogP 4.25, HBA 7, HBD 2, PSA 81.65, QED 0.57
Compound (SMILES): CC(C)NCCCn1c(Sc2ccc(Cl)cc2Cl)nc2c(N)nccc21
InChIKey: GIPFWVJXTQVDMH-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 410.37, ALogP 4.86, HBA 6, HBD 2, PSA 68.76, QED 0.54
Compound (SMILES): CC(C)NCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)nccc21
InChIKey: FRGACHKMANBBJE-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 410.37, ALogP 4.86, HBA 6, HBD 2, PSA 68.76, QED 0.54
Compound (SMILES): CC(C)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21
InChIKey: FNNXIVAECASPAR-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 511.39, ALogP 3.89, HBA 8, HBD 2, PSA 87.22, QED 0.37
Compound (SMILES): CC(C)NCCCn1c(Sc2cc3c(cc2N(C)C)OCO3)nc2c(N)ncnc21
InChIKey: RNRUDSDKXMGQLH-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 429.55, ALogP 2.74, HBA 10, HBD 2, PSA 103.35, QED 0.52
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)NC1=CC(=O)C(OC)=CC1=O
InChIKey: CTIUXKPDRMOIEF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to HSP90alpha (unknown origin) incubated for 5 hrs by fluorescence polarization assay
Measurement: Kd = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 409.78, ALogP 1.15, HBA 8, HBD 3, PSA 139.23, QED 0.47
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1
InChIKey: NCWIQXPFJORNJP-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 386.84, ALogP 3.57, HBA 6, HBD 2, PSA 84.58, QED 0.63
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2)cc1
InChIKey: AQCGLLJIJDLFHF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Positive allosteric modulation of human delta opioid receptor-1 expressed in CHO cells assessed as potentiation of leu-enkephalin-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.58, ALogP 6.67, HBA 4, HBD 0, PSA 52.6, QED 0.52
Compound (SMILES): Cc1ccccc1COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: UEKIYVKPQNKSDI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Positive allosteric modulation of human delta opioid receptor-1 expressed in CHO cells assessed as potentiation of leu-enkephalin-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 470.61, ALogP 6.97, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): Cc1cccc(COc2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2)c1
InChIKey: IJMJVMSWHAZBCX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Positive allosteric modulation of human delta opioid receptor-1 expressed in CHO cells assessed as potentiation of leu-enkephalin-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 470.61, ALogP 6.97, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): Cc1ccc(COc2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2)cc1
InChIKey: HXIOTEHZQWSVKQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Positive allosteric modulation of human delta opioid receptor-1 expressed in CHO cells assessed as potentiation of leu-enkephalin-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 470.61, ALogP 6.97, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2F)cc1
InChIKey: WGFPNGRJWOOKCJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Positive allosteric modulation of human delta opioid receptor-1 expressed in CHO cells assessed as potentiation of leu-enkephalin-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 474.57, ALogP 6.8, HBA 4, HBD 0, PSA 52.6, QED 0.49
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2cccc(F)c2)cc1
InChIKey: MGTIRLUSORKENF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Positive allosteric modulation of human delta opioid receptor-1 expressed in CHO cells assessed as potentiation of leu-enkephalin-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 474.57, ALogP 6.8, HBA 4, HBD 0, PSA 52.6, QED 0.49
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: MLOOVUVNIKTYNO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Positive allosteric modulation of human delta opioid receptor-1 expressed in CHO cells assessed as potentiation of leu-enkephalin-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 474.57, ALogP 6.8, HBA 4, HBD 0, PSA 52.6, QED 0.49
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2Cl)cc1
InChIKey: RUUQNJFWVPMAFK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Positive allosteric modulation of human delta opioid receptor-1 expressed in CHO cells assessed as potentiation of leu-enkephalin-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 491.03, ALogP 7.32, HBA 4, HBD 0, PSA 52.6, QED 0.45
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2cccc(Cl)c2Cl)cc1
InChIKey: PIMGXPUXKISFEY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Positive allosteric modulation of human delta opioid receptor-1 expressed in CHO cells assessed as potentiation of leu-enkephalin-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 525.47, ALogP 7.97, HBA 4, HBD 0, PSA 52.6, QED 0.41
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2Br)cc1
InChIKey: BBCHHZHONQIODT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Positive allosteric modulation of human delta opioid receptor-1 expressed in CHO cells assessed as potentiation of leu-enkephalin-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 535.48, ALogP 7.43, HBA 4, HBD 0, PSA 52.6, QED 0.41
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2OC(F)F)cc1
InChIKey: VCXYMJNGVSYJRM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Positive allosteric modulation of human delta opioid receptor-1 expressed in CHO cells assessed as potentiation of leu-enkephalin-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 522.59, ALogP 7.27, HBA 5, HBD 0, PSA 61.83, QED 0.4
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2OC(F)(F)F)cc1
InChIKey: OEHQPCPLTDRMHT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Positive allosteric modulation of human delta opioid receptor-1 expressed in CHO cells assessed as potentiation of leu-enkephalin-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 540.58, ALogP 7.56, HBA 5, HBD 0, PSA 61.83, QED 0.39
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2S(C)(=O)=O)cc1
InChIKey: XFHWMKIVZXRZNC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Positive allosteric modulation of human delta opioid receptor-1 expressed in CHO cells assessed as potentiation of leu-enkephalin-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 534.67, ALogP 6.07, HBA 6, HBD 0, PSA 86.74, QED 0.46
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2CO)cc1
InChIKey: REDIQMXVXNAKLK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Positive allosteric modulation of human mu opioid receptor-1 expressed in CHO cells assessed as potentiation of endomorphin 1-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.61, ALogP 6.16, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2C(F)(F)F)cc1
InChIKey: VLVRSDVCINVCBX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Positive allosteric modulation of human mu opioid receptor-1 expressed in CHO cells assessed as potentiation of endomorphin 1-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.58, ALogP 7.68, HBA 4, HBD 0, PSA 52.6, QED 0.41
Compound (SMILES): O=C(CCCCSc1nc(-c2ccc(-c3ccccc3)cc2)cc(=O)[nH]1)NO
InChIKey: AOFVDNFTELWRHV-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant HDAC10 (unknown origin) by homogeneous fluorescence release assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 395.48, ALogP 3.87, HBA 5, HBD 3, PSA 95.08, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccc(NC(=O)C(Cc2ccccc2)c2ccccc2)cn1)NO
InChIKey: UQSIPNLHOWORHA-BUHFOSPRSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant HDAC10 (unknown origin) by homogeneous fluorescence release assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 387.44, ALogP 3.57, HBA 4, HBD 3, PSA 91.32, QED 0.33
Compound (SMILES): Cn1c(/C=C/C(=O)NO)ccc1/C=C/C(=O)c1cccc(F)c1
InChIKey: QQDIFLSJMFDTCQ-FIFLTTCUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using RHKAcKAc-AMC substrate by fluorescence based assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 314.32, ALogP 2.58, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NC[C@H]4CCCO4)n3)cc2)CC1
InChIKey: MMJSYUQCKWEFRW-QGZVFWFLSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 using KKSRGDYMTMQIG peptide substrate by 33P Hotspot assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.93, ALogP 3.22, HBA 7, HBD 2, PSA 65.55, QED 0.77
Compound (SMILES): O=C(/C=C/COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO
InChIKey: OONQEODWFASAMP-QPJJXVBHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal FLAG-tagged human full length recombinant HDAC2 (1 to 488 residues) expressed in Sf9 cells using Boc-Lys(acetyI)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 341.3, ALogP -0.42, HBA 8, HBD 2, PSA 145.67, QED 0.31
Compound (SMILES): O=C(NO)c1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1
InChIKey: SNZRAAOAAADCKA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal FLAG-tagged human full length recombinant HDAC2 (1 to 488 residues) expressed in Sf9 cells using Boc-Lys(acetyI)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 377.33, ALogP 1.05, HBA 8, HBD 2, PSA 145.67, QED 0.38
Compound (SMILES): O=C(NO)c1cccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)c1
InChIKey: CIUPGZOWQKBEHV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal FLAG-tagged human full length recombinant HDAC2 (1 to 488 residues) expressed in Sf9 cells using Boc-Lys(acetyI)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 377.33, ALogP 1.05, HBA 8, HBD 2, PSA 145.67, QED 0.38
Compound (SMILES): COc1cc(C(=O)NO)ccc1Oc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: GWDGJQYGMLZQBU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal FLAG-tagged human full length recombinant HDAC2 (1 to 488 residues) expressed in Sf9 cells using Boc-Lys(acetyI)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 407.36, ALogP 1.06, HBA 9, HBD 2, PSA 154.9, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)NO
InChIKey: RMVNCAWMXWBJRH-DHZHZOJOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal FLAG-tagged human full length recombinant HDAC2 (1 to 488 residues) expressed in Sf9 cells using Boc-Lys(acetyI)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.37, ALogP 1.45, HBA 8, HBD 2, PSA 145.67, QED 0.27
Compound (SMILES): O=C(CCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO
InChIKey: AGDGTFUFKSHWRN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant HDAC2 expressed in baculovirus infected insect S9 cells using Ac-Leu-GlyLys(Ac)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 380.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 371.37, ALogP 0.59, HBA 8, HBD 2, PSA 145.67, QED 0.28
Compound (SMILES): CCCCC(Oc1cc(O)c(C(=O)O)cc1C#Cc1ccccc1OC(F)(F)F)C(=O)NC1CCCCC1
InChIKey: DPPSTFALTNIFPF-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: Inhibition of SCP1 (unknown origin) using pNPP as substrate at pH 7 at 25 degC by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 533.54, ALogP 5.78, HBA 5, HBD 3, PSA 105.09, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(C(=O)P(=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O.[Na+].[Na+].[Na+].[Na+]
InChIKey: SDMJUHQFCZTLJR-DOBXRAAASA-J
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B catalytic domain (1 to 321 amino acids) (unknown origin) expressed in Escherichia coli Rosetta (DE3) incubated for 30 mins in absence of UV irradiation with 365 nm for 45 mins and in presence of 1 mM DTT by pNPP assay
Measurement: Ki = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 857.76, ALogP -3.16, HBA 12, HBD 12, PSA 404.19, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(C(=O)P(=O)([O-])O)cc1)NC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(N)=O.[Na+].[Na+].[Na+]
InChIKey: WXFFQSYUPVJZQA-SIUMKNMOSA-K
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B catalytic domain (1 to 321 amino acids) (unknown origin) expressed in Escherichia coli Rosetta (DE3) incubated for 30 mins in absence of UV irradiation with 365 nm for 45 mins by pNPP assay
Measurement: Ki = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 884.83, ALogP -3.12, HBA 12, HBD 12, PSA 409.98, QED 0.04
Compound (SMILES): [2H]C([2H])([2H])Oc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC([2H])([2H])[2H]
InChIKey: SPMVMDHWKHCIDT-XERRXZQWSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant PDGFRalpha (unknown origin) by cell-free assay
Measurement: IC50 = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 454.87, ALogP 5.64, HBA 7, HBD 2, PSA 107.74, QED 0.39
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc(OC(F)(F)F)ccc2B(O)O)nc1
InChIKey: AEDMWJARWOMJKQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2 (unknown origin) expressed in PathHunter celline by beta-arrestin assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 466.22
Compound (SMILES): Nc1cccc(-c2ccc3c(=O)[nH]c(Nc4ccccc4)cc3c2)c1
InChIKey: OURCBWJERHUWHH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using OMFP substrate after 20 mins by spectrophotometry
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 327.39, ALogP 4.52, HBA 3, HBD 3, PSA 70.91, QED 0.48
Compound (SMILES): CCOC(=O)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)O)cc2OCC(C)C)cc1OCC(C)C
InChIKey: NGLLMTXOEUUFHB-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P61244
Assay: Disruption of human recombinant Myc(L)-Max(L)/DNA (unknown origin) binding assessed as complex level by electrophoretic mobility shift assay relative to control
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 500.55, ALogP 4.21, HBA 7, HBD 3, PSA 140.26, QED 0.31
Compound (SMILES): CC(C)COc1nc(C(=O)O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCC(C)C)n1
InChIKey: PGOIJPWFDTUDBN-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P61244
Assay: Disruption of human recombinant Myc(L)-Max(L)/DNA (unknown origin) binding assessed as complex level by electrophoretic mobility shift assay relative to control
Measurement: IC50 = 68700 nM (pChEMBL 4.159999847412109)
Descriptors: MW 432.43, ALogP 3.4, HBA 8, HBD 2, PSA 153.78, QED 0.42
Compound (SMILES): CC(C)COc1cc(C(=O)O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCC(C)C)n1
InChIKey: DVDWJRRALCINNP-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P61244
Assay: Disruption of human recombinant Myc(L)-Max(L)/DNA (unknown origin) binding assessed as complex level by electrophoretic mobility shift assay relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.45, ALogP 4.01, HBA 7, HBD 2, PSA 140.89, QED 0.42
Compound (SMILES): CC(C)COc1cc(C(=O)O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCc2cccc3ccccc23)c1
InChIKey: LBRGEAGMONGALR-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P61244
Assay: Disruption of human recombinant Myc(L)-Max(L)/DNA (unknown origin) binding assessed as complex level by electrophoretic mobility shift assay relative to control
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 514.53, ALogP 6.31, HBA 6, HBD 2, PSA 128, QED 0.19
Compound (SMILES): CC(C)COc1cc(C(=O)O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCC(C)C)c1
InChIKey: SVTUHQAOSUHFHA-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P61244
Assay: Disruption of human recombinant Myc(L)-Max(L)/DNA (unknown origin) binding assessed as complex level by electrophoretic mobility shift assay relative to control
Measurement: IC50 = 84900 nM (pChEMBL 4.070000171661377)
Descriptors: MW 430.46, ALogP 4.61, HBA 6, HBD 2, PSA 128, QED 0.42
Compound (SMILES): CC(C)COc1cc(C(=O)O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCc2ccccc2)c1
InChIKey: BZZIHOXLFRPPPC-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P61244
Assay: Disruption of human recombinant Myc(L)-Max(L)/DNA (unknown origin) binding assessed as complex level by electrophoretic mobility shift assay relative to control
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 464.47, ALogP 5.16, HBA 6, HBD 2, PSA 128, QED 0.31
Compound (SMILES): Cc1cccc(C(C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)c2ccc(NS(C)(=O)=O)c(F)c2)c1
InChIKey: YUQRQEBCGXLGEH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 592.66, ALogP 5.6, HBA 5, HBD 2, PSA 91.4, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)C(COS(C)(=O)=O)OC1=O
InChIKey: JEBZNTXSZSEATC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of 6-His-N-terminal tagged human CDC-25B isoform 3 catalytic domain expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 446.61, ALogP 4.75, HBA 7, HBD 1, PSA 106.97, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)C(COC(C)=O)OC1=O
InChIKey: KSVVYWFYWZBJDR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of 6-His-N-terminal tagged human CDC-25B isoform 3 catalytic domain expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 410.55, ALogP 5.34, HBA 6, HBD 1, PSA 89.9, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)C(COC(=O)c2ccc(C(=O)c3ccccc3)cc2)OC1=O
InChIKey: ILUYPGUSRNYQOT-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of 6-His-N-terminal tagged human CDC-25B isoform 3 catalytic domain expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 576.73, ALogP 7.86, HBA 7, HBD 1, PSA 106.97, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)C(COC(=O)c2ccccc2C(=O)c2ccccc2)OC1=O
InChIKey: IJMWVTHSAPIELD-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of 6-His-N-terminal tagged human CDC-25B isoform 3 catalytic domain expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 576.73, ALogP 7.86, HBA 7, HBD 1, PSA 106.97, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC1=CC(=O)OC(COCc2ccccc2)C1
InChIKey: GHXFKGBCIJKORU-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of 6-His-N-terminal tagged human CDC-25B isoform 3 catalytic domain expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.67, ALogP 7.43, HBA 5, HBD 0, PSA 61.83, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)CC(COCc2ccccc2)OC1=O
InChIKey: DSAJWAYFCOKGCV-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of full length 6-His-N-terminal tagged human LMW-PTP expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.67, ALogP 7.38, HBA 5, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)CC(CO)OC1=O
InChIKey: PBPDCGBXCVRUIK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of full length 6-His-N-terminal tagged human LMW-PTP expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.54, ALogP 5.16, HBA 5, HBD 2, PSA 83.83, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)OC(C)(C)OC1=O
InChIKey: OAMLACAIJYAFPW-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of full length 6-His-N-terminal tagged human LMW-PTP expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 382.54, ALogP 6.12, HBA 5, HBD 1, PSA 72.83, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)C1=C(O)OC(C)(C)OC1=O
InChIKey: HWGCQBITAVIFGZ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of full length 6-His-N-terminal tagged human LMW-PTP expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 410.6, ALogP 6.9, HBA 5, HBD 1, PSA 72.83, QED 0.16
Compound (SMILES): CCCCCCCCCC(=O)C1=C(O)OC(C)(C)OC1=O
InChIKey: AVGQGZSRENFMLT-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of full length 6-His-N-terminal tagged human LMW-PTP expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.38, ALogP 3.78, HBA 5, HBD 1, PSA 72.83, QED 0.4
Compound (SMILES): CC(C)C(=O)C1=C(O)OC(C)(C)OC1=O
InChIKey: FZKJQNLTVRXRKY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of 6-His-N-terminal tagged human PTP1B expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 72700 nM (pChEMBL 4.139999866485596)
Descriptors: MW 214.22, ALogP 1.29, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)OC(C)(CC)OC1=O
InChIKey: JVUIKWWCZHVYRL-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of full length 6-His-N-terminal tagged human LMW-PTP expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 396.57, ALogP 6.51, HBA 5, HBD 1, PSA 72.83, QED 0.18