lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccc(F)cc3F)s2)c1
InChIKey: KMTFPMRUPSWRTQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 498.5, ALogP 6.03, HBA 5, HBD 0, PSA 51.96, QED 0.32
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1
InChIKey: DIRKHQVAVLSYMA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 482.94, ALogP 6.34, HBA 5, HBD 0, PSA 51.96, QED 0.34
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3C(F)(F)F)s2)c1
InChIKey: XQWURCYLMCTAFE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 516.49, ALogP 6.71, HBA 5, HBD 0, PSA 51.96, QED 0.28
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
InChIKey: STNGIHCHDLCYEV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 476.91, ALogP 6.28, HBA 4, HBD 0, PSA 51.96, QED 0.35
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)c2)c1
InChIKey: VOOZJAGZCXOELE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 476.91, ALogP 6.28, HBA 4, HBD 0, PSA 51.96, QED 0.35
Compound (SMILES): COC(=O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
InChIKey: ZXTOKWKHXXGVMT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 472.98, ALogP 5.11, HBA 7, HBD 0, PSA 78.26, QED 0.38
Compound (SMILES): CC(C)(O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
InChIKey: SALZQMSOIKCKNM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 473.02, ALogP 5.55, HBA 6, HBD 1, PSA 72.19, QED 0.41
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(F)(F)F)nc3-c3ccccc3Cl)cc2)c1
InChIKey: IWVRHURFJVBGSF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 476.91, ALogP 6.28, HBA 4, HBD 0, PSA 51.96, QED 0.35
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2ccccc2Cl)n1
InChIKey: JDYKELQKNHNOIN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 466.99, ALogP 5.49, HBA 5, HBD 1, PSA 72.19, QED 0.42
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2c(Cl)cccc2Cl)n1
InChIKey: LZUBEQUFSVAVEB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 501.44, ALogP 6.14, HBA 5, HBD 1, PSA 72.19, QED 0.36
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(Cc2ccccc2C(F)(F)F)n1
InChIKey: LYVSLMPYMYETMJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 514.57, ALogP 5.78, HBA 5, HBD 1, PSA 72.19, QED 0.35
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(Cc2ccccc2Cl)n1
InChIKey: MVEYCHUAHRZQOD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 481.02, ALogP 5.41, HBA 5, HBD 1, PSA 72.19, QED 0.4
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1
InChIKey: JLPURTXCSILYLW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 509.07, ALogP 6.15, HBA 5, HBD 1, PSA 72.19, QED 0.34
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1
InChIKey: JLPURTXCSILYLW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 509.07, ALogP 6.15, HBA 5, HBD 1, PSA 72.19, QED 0.34
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)Oc2ccccc21
InChIKey: HCBULGQMULJTCM-RIYZIHGNSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) after 60 mins by z'-lyte kinase assay
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: TXKKGKMRHHYQFD-CAMOTBBTSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: TXKKGKMRHHYQFD-CAMOTBBTSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 16570 nM (pChEMBL 4.78000020980835)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc4ccccc24)C3=O)cn1
InChIKey: VSDFLVWDQNDGDM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 384.44, ALogP 3.15, HBA 5, HBD 0, PSA 60.13, QED 0.55
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc4ccc(Cl)cc24)C3=O)cn1
InChIKey: MQHHEMMMFJUBNV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 418.88, ALogP 3.81, HBA 5, HBD 0, PSA 60.13, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: AGHXCKLYYIUDCG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 452.44, ALogP 4.17, HBA 5, HBD 0, PSA 60.13, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2[nH]c4ccccc4c2Cl)C3=O)cn1
InChIKey: SGTHQYCRONMHFS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 407.86, ALogP 3.13, HBA 5, HBD 1, PSA 75.92, QED 0.57
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2[nH]c4ccc(Cl)cc4c2Cl)C3=O)cn1
InChIKey: POIMVAXYUDZQEV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 442.31, ALogP 3.79, HBA 5, HBD 1, PSA 75.92, QED 0.52
Compound (SMILES): COn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2ccc(Cl)cc21
InChIKey: OGYMPWVOEIVPSC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 437.89, ALogP 2.66, HBA 7, HBD 0, PSA 74.29, QED 0.49
Compound (SMILES): COn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(Cl)ccc21
InChIKey: RTBMKGJLRAAEMT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 437.89, ALogP 2.66, HBA 7, HBD 0, PSA 74.29, QED 0.49
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(Cl)ccc21
InChIKey: ZTUMLDSAUNEAPB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 435.92, ALogP 3.63, HBA 6, HBD 0, PSA 65.06, QED 0.49
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)ccc21
InChIKey: LRGYTDXXVVUMFV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.47, ALogP 3.99, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2ccc(C(F)(F)F)cc21
InChIKey: ZTHHRTTWQRBLOV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 469.47, ALogP 3.99, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cccc(C(F)(F)F)c21
InChIKey: AHTSJPMFFNYOLP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 469.47, ALogP 3.99, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2nc(C(F)(F)F)ccc21
InChIKey: CZGWWIUWNQGMMH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)ncc21
InChIKey: QKLJSGJGYNGBER-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)cnc21
InChIKey: CVSZEQAPNUBXIH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): CCn1nc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)ccc21
InChIKey: GQPLJGYPBRJRDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cnn4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: VMSOTCHPXVSCJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 442.4, ALogP 2.66, HBA 7, HBD 0, PSA 77.43, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cn(C)c4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: HGFAJEPTMZEYKW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 455.44, ALogP 3.51, HBA 6, HBD 0, PSA 65.06, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cn(C)c4ccc(C(F)(F)F)c(F)c24)C3=O)cn1
InChIKey: SOWUEDNFEKMNJN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 473.43, ALogP 3.65, HBA 6, HBD 0, PSA 65.06, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cn(C)c4cc(F)c(C(F)(F)F)cc24)C3=O)cn1
InChIKey: MSTHRPWVHMBEDE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.43, ALogP 3.65, HBA 6, HBD 0, PSA 65.06, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cn(C)c4c(F)cc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: ROILOPRQCLXNJN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 473.43, ALogP 3.65, HBA 6, HBD 0, PSA 65.06, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)c2cn(C)c4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: UILXLQNRZWNXLV-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 469.47, ALogP 4.07, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@H](C)c2cn(C)c4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: UILXLQNRZWNXLV-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 469.47, ALogP 4.07, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): COc1ccc(OC)c(-c2ccc(NC(=O)c3ccncc3F)cc2)c1
InChIKey: GFEIWXNLDKUWIK-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of STIM1/Orai1 (unknown origin) expressed in HEK293 cells assessed as reduction in tBHQ-induced calcium response
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 352.37, ALogP 4.16, HBA 4, HBD 1, PSA 60.45, QED 0.75
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1ccccc1Br.Cl
InChIKey: UTPYGQWZHKRDCQ-XQKZEKTMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 240.14, ALogP 3.04, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1ccccc1Cl.Cl
InChIKey: HTRSPWFQLAYMIF-XQKZEKTMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 195.69, ALogP 2.93, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: LKJLEMMRMRARCI-DHXVBOOMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 229.24, ALogP 3.3, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1ccc(F)cc1.Cl
InChIKey: SHFGSIJHWFTQHS-DHXVBOOMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 179.24, ALogP 2.42, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1cccc(OC)c1.Cl
InChIKey: HTHKMSRTCMKCPL-LYCTWNKOSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 191.27, ALogP 2.29, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1cccc(C(F)(F)F)c1.Cl
InChIKey: YJWGHXJDWZRIRT-DHXVBOOMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 229.24, ALogP 3.3, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1ccc(Cl)cc1.Cl
InChIKey: IPXYNQBRHJOSTI-DHXVBOOMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 195.69, ALogP 2.93, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1cccc(F)c1.Cl
InChIKey: JLVFWOYNZUUTHK-DHXVBOOMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 179.24, ALogP 2.42, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1ccc(Br)cc1.Cl
InChIKey: CLAPJHQLHHMHFD-DHXVBOOMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 240.14, ALogP 3.04, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1cccc(Cl)c1.Cl
InChIKey: GUTLLJXZOVJDNT-DHXVBOOMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 195.69, ALogP 2.93, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1cccc(Br)c1.Cl
InChIKey: CCOXWJYSSWOTLU-DHXVBOOMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 240.14, ALogP 3.04, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): Cl.N[C@@]1(CCc2ccccc2)C[C@@H]1c1cccc(Br)c1
InChIKey: OOUNFGJUBOSDIC-PPPUBMIESA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 316.24, ALogP 4.27, HBA 1, HBD 1, PSA 26.02, QED 0.9
Compound (SMILES): Cl.N[C@@]1(CCc2ccccc2)C[C@@H]1c1ccc(Br)cc1
InChIKey: AUDUZFCWCVABHV-PPPUBMIESA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 316.24, ALogP 4.27, HBA 1, HBD 1, PSA 26.02, QED 0.9
Compound (SMILES): Cl.N[C@@]1(CCc2ccccc2)C[C@@H]1c1ccc(Cl)cc1
InChIKey: SLZDKKMZVAWTCK-PPPUBMIESA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 271.79, ALogP 4.16, HBA 1, HBD 1, PSA 26.02, QED 0.89
Compound (SMILES): Cl.N[C@@]1(CCc2ccccc2)C[C@@H]1c1ccc(F)cc1
InChIKey: BMDVTOKTYUVGMB-PPPUBMIESA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 255.34, ALogP 3.64, HBA 1, HBD 1, PSA 26.02, QED 0.89
Compound (SMILES): Cl.N[C@@]1(c2ccc3ccccc3c2)C[C@@H]1c1cccc(Br)c1
InChIKey: JVXMITONYJGLTC-STYNFMPRSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 338.25, ALogP 4.94, HBA 1, HBD 1, PSA 26.02, QED 0.7
Compound (SMILES): Cl.N[C@@]1(c2ccc3ccccc3c2)C[C@@H]1c1cccc(Cl)c1
InChIKey: ZQCCZNHKBBIRRW-STYNFMPRSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 293.8, ALogP 4.83, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): Cl.N[C@@]1(c2ccc3ccccc3c2)C[C@@H]1c1ccc(Br)cc1
InChIKey: VHZAQETXBLFUDZ-STYNFMPRSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 338.25, ALogP 4.94, HBA 1, HBD 1, PSA 26.02, QED 0.7
Compound (SMILES): Cl.N[C@@]1(c2ccc3ccccc3c2)C[C@@H]1c1ccc(F)cc1
InChIKey: ZUBWZXRAMIWABQ-STYNFMPRSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 277.34, ALogP 4.32, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): Cl.N[C@@]1(c2ccc3ccccc3c2)C[C@@H]1c1ccc(Cl)cc1
InChIKey: QAIIIEYVMQVTHL-STYNFMPRSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 293.8, ALogP 4.83, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): Cl.N[C@@]1(Cc2ccccc2)C[C@@H]1c1ccc(Br)cc1
InChIKey: SJVPYVFGAAUJFG-RCPFAERMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 302.21, ALogP 3.88, HBA 1, HBD 1, PSA 26.02, QED 0.91
Compound (SMILES): Cl.N[C@@]1(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1
InChIKey: QJFSESZPFZLTCH-RCPFAERMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 257.76, ALogP 3.77, HBA 1, HBD 1, PSA 26.02, QED 0.89
Compound (SMILES): Cl.N[C@@]1(Cc2ccccc2)C[C@@H]1c1ccc(F)cc1
InChIKey: FPSMQUMJZNCDAT-RCPFAERMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 241.31, ALogP 3.25, HBA 1, HBD 1, PSA 26.02, QED 0.88
Compound (SMILES): O=C1c2ccccc2C(=O)c2oc(-c3ccccc3)nc21
InChIKey: CMYQQADDUUDCCA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1/UAF1 complex (unknown origin)
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 275.26, ALogP 3.12, HBA 4, HBD 0, PSA 60.17, QED 0.54
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: P01106
Assay: Disruption of human recombinant c-Myc-Max/DNA (unknown origin) binding assessed as complex level by electrophoretic mobility shift assay relative to control
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
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: P01106
Assay: Disruption of human recombinant c-Myc-Max/DNA (unknown origin) binding assessed as complex level by electrophoretic mobility shift assay relative to control
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
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: P01106
Assay: Disruption of human recombinant c-Myc-Max/DNA (unknown origin) binding assessed as complex level by electrophoretic mobility shift assay relative to control
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
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: P01106
Assay: Disruption of human recombinant c-Myc-Max/DNA (unknown origin) binding assessed as complex level by electrophoretic mobility shift assay relative to control
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
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: P01106
Assay: Disruption of human recombinant c-Myc-Max/DNA (unknown origin) binding assessed as complex level by electrophoretic mobility shift assay relative to control
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
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: P01106
Assay: Disruption of human recombinant c-Myc-Max/DNA (unknown origin) binding assessed as complex level by electrophoretic mobility shift assay relative to control
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 464.47, ALogP 5.16, HBA 6, HBD 2, PSA 128, QED 0.31
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: P01106
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: P01106
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: P01106
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: P01106
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: P01106
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: P01106
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): 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: P01106
Assay: Binding affinity to human recombinant 15N labeled c-Myc-Max(S) heterodimer assessed as chemical shift up to 100 uM by NMR spectroscopy
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 514.53, ALogP 6.31, HBA 6, HBD 2, PSA 128, QED 0.19
Compound (SMILES): CCn1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2c(N)ncnc21
InChIKey: BNRXMSGHPVYSDK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human BCR/ABL
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 576.63, ALogP 4.16, HBA 8, HBD 2, PSA 105.2, QED 0.34
Compound (SMILES): COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1
InChIKey: XLSYZSRXVVCHLS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.64, ALogP 2.42, HBA 8, HBD 3, PSA 115.06, QED 0.31
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21
InChIKey: JCINBYQJBYJGDM-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in T cells (unknown origin) assessed as reduction in IL2-mediated cell proliferation
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 432.53, ALogP 3.5, HBA 8, HBD 1, PSA 85.8, QED 0.5
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C1CO
InChIKey: QLUYMIVVAYRECT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human CDK9/cyclin T1 in presence of gamma32P-ATP by scintillation counter analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: BJCJYEYYYGBROF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR/Abl H396P mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as inhibition of cell proliferation measured after 72 hrs by CellTiter-Glo luminescent cell viability assay
Measurement: IC50 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 562.6, ALogP 5, HBA 8, HBD 2, PSA 99.17, QED 0.32
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: ZSWMIFNWDQEXDT-ZESJGQACSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus ATTC 25923 DNA gyrase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 487.44, ALogP 1.2, HBA 9, HBD 2, PSA 143.31, QED 0.57
Compound (SMILES): COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1
InChIKey: XLSYZSRXVVCHLS-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D3 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.64, ALogP 2.42, HBA 8, HBD 3, PSA 115.06, QED 0.31
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: GYLDXIAOMVERTK-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 309.33, ALogP 2.38, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C1CO
InChIKey: QLUYMIVVAYRECT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A in presence of gamma32P-ATP by scintillation counter analysis
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: BJCJYEYYYGBROF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR/Abl M351T mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as inhibition of cell proliferation measured after 72 hrs by CellTiter-Glo luminescent cell viability assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 562.6, ALogP 5, HBA 8, HBD 2, PSA 99.17, QED 0.32
Compound (SMILES): COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1
InChIKey: XLSYZSRXVVCHLS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p35 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.64, ALogP 2.42, HBA 8, HBD 3, PSA 115.06, QED 0.31
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: GYLDXIAOMVERTK-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 309.33, ALogP 2.38, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C1CO
InChIKey: QLUYMIVVAYRECT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/Cyclin D1 assessed as substrate phosphorylation at ser780 using GST tagged retinoblastoma as substrate in presence of gamma32P-ATP by scintillation counter analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: BJCJYEYYYGBROF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR/Abl F317I mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as inhibition of cell proliferation measured after 72 hrs by CellTiter-Glo luminescent cell viability assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 562.6, ALogP 5, HBA 8, HBD 2, PSA 99.17, QED 0.32
Compound (SMILES): COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIKey: DOTGPNHGTYJDEP-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Inhibition of AMPKalpha1beta1gamma1 (unknown origin) using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 101.62 nM (pChEMBL 6.989999771118164)
Descriptors: MW 365.4, ALogP 2.22, HBA 8, HBD 3, PSA 134.76, QED 0.52
Compound (SMILES): COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1
InChIKey: XLSYZSRXVVCHLS-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of CDK3/cyclin E (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.64, ALogP 2.42, HBA 8, HBD 3, PSA 115.06, QED 0.31
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C1CO
InChIKey: QLUYMIVVAYRECT-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/Cyclin D3 in presence of gamma32P-ATP by scintillation counter analysis
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: BJCJYEYYYGBROF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR/Abl F317L mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as inhibition of cell proliferation measured after 72 hrs by CellTiter-Glo luminescent cell viability assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 562.6, ALogP 5, HBA 8, HBD 2, PSA 99.17, QED 0.32
Compound (SMILES): COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1
InChIKey: XLSYZSRXVVCHLS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.64, ALogP 2.42, HBA 8, HBD 3, PSA 115.06, QED 0.31
Compound (SMILES): Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: BJCJYEYYYGBROF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR/Abl V299L mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as inhibition of cell proliferation measured after 72 hrs by CellTiter-Glo luminescent cell viability assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 562.6, ALogP 5, HBA 8, HBD 2, PSA 99.17, QED 0.32
Compound (SMILES): COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1
InChIKey: XLSYZSRXVVCHLS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 545.64, ALogP 2.42, HBA 8, HBD 3, PSA 115.06, QED 0.31
Compound (SMILES): Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: BJCJYEYYYGBROF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR/Abl E255K mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as inhibition of cell proliferation measured after 72 hrs by CellTiter-Glo luminescent cell viability assay
Measurement: IC50 = 113.1 nM (pChEMBL 6.949999809265137)
Descriptors: MW 562.6, ALogP 5, HBA 8, HBD 2, PSA 99.17, QED 0.32