lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2CCN(c3nc(CO)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1
InChIKey: FLBXIJDIUDDQJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 489.66, ALogP 5.43, HBA 7, HBD 2, PSA 73.75, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(C(=O)NCC4CCCO4)n3)CC2(C)C)cc1
InChIKey: HAWNIXNRIWUSFJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.78, ALogP 5.85, HBA 8, HBD 2, PSA 91.85, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OC)n3)CC2(C)C)cc1
InChIKey: YRDXHFNSUHXCNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.66, ALogP 5.95, HBA 7, HBD 1, PSA 62.75, QED 0.46
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCN(C)C)n3)CC2(C)C)cc1
InChIKey: SUBMYZNMHKQQRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 28840 nM (pChEMBL 4.539999961853027)
Descriptors: MW 546.76, ALogP 5.88, HBA 8, HBD 1, PSA 65.99, QED 0.36
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCC(C)(C)O)n3)CC2(C)C)cc1
InChIKey: RESMEGHVZUQQTC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 561.77, ALogP 6.48, HBA 8, HBD 2, PSA 82.98, QED 0.31
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCC4CCCN4C)n3)CC2(C)C)cc1
InChIKey: UFYPMSAITIKVJI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.83, ALogP 6.8, HBA 8, HBD 1, PSA 65.99, QED 0.29
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCN4CCOCC4)n3)CC2(C)C)cc1
InChIKey: PESVSVDAYZWLNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.8, ALogP 5.65, HBA 9, HBD 1, PSA 75.22, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(c3nc(N)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1
InChIKey: GDEWOODTVBOLDT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 34430 nM (pChEMBL 4.460000038146973)
Descriptors: MW 474.65, ALogP 5.52, HBA 7, HBD 2, PSA 79.54, QED 0.5
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(=O)CCCC(=O)O
InChIKey: SXZPTIBMJPZCLS-WGUKNHOESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 320.47, ALogP 5.62, HBA 2, HBD 1, PSA 54.37, QED 0.47
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)CCCC(=O)O
InChIKey: OCUNZXSKUXKLRK-NWLVNBMCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 334.5, ALogP 6.01, HBA 2, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)O)C(=O)O
InChIKey: RZLLNARKHJHJMW-YFVJMOTDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Binding affinity to FPP site of human recombinant FTase by competitive Michaelis-Menten analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 308.42, ALogP 4.58, HBA 2, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(C(=O)O)C(=O)O
InChIKey: YLZQYZURNZXWMU-YFVJMOTDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 324.42, ALogP 3.96, HBA 3, HBD 2, PSA 83.83, QED 0.44
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(=O)NC(C(=O)O)C(=O)O
InChIKey: CNYXCJMDAMZABI-YKXWRRLFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.45, ALogP 3.62, HBA 3, HBD 3, PSA 103.7, QED 0.23
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)NC(C(=O)O)C(=O)O
InChIKey: XGRAWTXHJVXRAL-NCZFFCEISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 365.47, ALogP 3.84, HBA 3, HBD 3, PSA 103.7, QED 0.36
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)NS(=O)(=O)O
InChIKey: WXAAVVXCTXEGJT-NCZFFCEISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 343.49, ALogP 4.1, HBA 3, HBD 2, PSA 83.47, QED 0.46
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NCc1cnc(CCCC(CC(=O)O)C(=O)O)n1C)C(C)C)C(=O)O
InChIKey: NZZMBWKQASBUCP-QYYAMFBDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 647.8, ALogP 2.08, HBA 9, HBD 6, PSA 199.95, QED 0.12
Compound (SMILES): CCOC(=O)C(C/C=C/c1ncc(CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)n1C)(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
InChIKey: KVHDSZQOIRXESH-DMMSLQPVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Binding affinity to FPP site of human recombinant FTase by competitive Michaelis-Menten analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 864.16, ALogP 7.43, HBA 10, HBD 5, PSA 188.95, QED 0.03
Compound (SMILES): CCOC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)(CCCc1ncc(CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)n1C)C(=O)O
InChIKey: JLKAKHRABLXOPJ-WXQXVHGOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Binding affinity to FPP site of human recombinant FTase by competitive Michaelis-Menten analysis
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 866.18, ALogP 7.35, HBA 10, HBD 5, PSA 188.95, QED 0.03
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(CCCc1nccn1C)(C(=O)O)C(=O)O
InChIKey: UDIXHMSAFKDLEW-FENOTYGDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 430.59, ALogP 5.71, HBA 4, HBD 2, PSA 92.42, QED 0.29
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/C(c1nccn1C)C(CC(=O)O)C(=O)O
InChIKey: JRUPZAMPCOXFPV-WGUKNHOESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 402.54, ALogP 5.1, HBA 4, HBD 2, PSA 92.42, QED 0.47
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)oc1-c1ccccc1
InChIKey: OHFZZALJMWQCIT-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 4.34, HBA 6, HBD 1, PSA 74.5, QED 0.44
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1nc(-c2ccccc2)oc1-c1ccccc1
InChIKey: CXDVKQCUJSASGN-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 3.74, HBA 7, HBD 1, PSA 87.39, QED 0.44
Compound (SMILES): Cc1c(C(=O)NC(C)CN2CCN(c3ncccn3)CC2)cc(-c2ccccc2)n1-c1ccccc1
InChIKey: VGTVHFWBAOOPBO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.62, ALogP 4.18, HBA 6, HBD 1, PSA 66.29, QED 0.43
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1sc(-c2ccccc2)nc1-c1ccccc1
InChIKey: GGJZKBOTGABDOQ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.63, ALogP 4.21, HBA 7, HBD 1, PSA 74.25, QED 0.42
Compound (SMILES): Cc1c(C(=O)NC(C)CN2CCN(c3ncccn3)CC2)c(-c2ccccc2)nn1-c1ccccc1
InChIKey: UZIXLCRFLODBNN-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.6, ALogP 3.58, HBA 7, HBD 1, PSA 79.18, QED 0.43
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc2c(-c3ccccc3)nn(C)c2s1
InChIKey: WMLCUAJFETWDAU-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.6, ALogP 3.03, HBA 8, HBD 1, PSA 79.18, QED 0.48
Compound (SMILES): Cc1nc(-c2ccccc2)oc1C(=O)NC(C)CN1CCN(c2ncccn2)CC1
InChIKey: DANINDGGUCIDLY-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 2.38, HBA 7, HBD 1, PSA 87.39, QED 0.67
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: OWDPXHBMBWIJAY-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.58, ALogP 3.27, HBA 7, HBD 1, PSA 79.18, QED 0.45
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)O)C(=O)O
InChIKey: RZLLNARKHJHJMW-YFVJMOTDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 308.42, ALogP 4.58, HBA 2, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): CCOC(=O)C(C/C=C/c1ncc(CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)n1C)(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
InChIKey: KVHDSZQOIRXESH-DMMSLQPVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Binding affinity to CaaX site of human recombinant FTase by non-competitive Michaelis-Menten analysis for enzyme-inhibitor complex
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 864.16, ALogP 7.43, HBA 10, HBD 5, PSA 188.95, QED 0.03
Compound (SMILES): CCOC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)(CCCc1ncc(CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)n1C)C(=O)O
InChIKey: JLKAKHRABLXOPJ-WXQXVHGOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Binding affinity to CaaX site of human recombinant FTase by non-competitive Michaelis-Menten analysis for enzyme-inhibitor complex
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 866.18, ALogP 7.35, HBA 10, HBD 5, PSA 188.95, QED 0.03
Compound (SMILES): CCOC(=O)C(C/C=C/c1ncc(CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)n1C)(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
InChIKey: KVHDSZQOIRXESH-DMMSLQPVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Binding affinity to CaaX site of human recombinant FTase by non-competitive Michaelis-Menten analysis for enzyme-substrate-inhibitor complex
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 864.16, ALogP 7.43, HBA 10, HBD 5, PSA 188.95, QED 0.03
Compound (SMILES): CCOC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)(CCCc1ncc(CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)n1C)C(=O)O
InChIKey: JLKAKHRABLXOPJ-WXQXVHGOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Binding affinity to CaaX site of human recombinant FTase by non-competitive Michaelis-Menten analysis for enzyme-substrate-inhibitor complex
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 866.18, ALogP 7.35, HBA 10, HBD 5, PSA 188.95, QED 0.03
Compound (SMILES): COc1ccc(N2CCN(c3nc(CO)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1
InChIKey: FLBXIJDIUDDQJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 489.66, ALogP 5.43, HBA 7, HBD 2, PSA 73.75, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(C(=O)NCC4CCCO4)n3)CC2(C)C)cc1
InChIKey: HAWNIXNRIWUSFJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.78, ALogP 5.85, HBA 8, HBD 2, PSA 91.85, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OC)n3)CC2(C)C)cc1
InChIKey: YRDXHFNSUHXCNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.66, ALogP 5.95, HBA 7, HBD 1, PSA 62.75, QED 0.46
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCN(C)C)n3)CC2(C)C)cc1
InChIKey: SUBMYZNMHKQQRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 28840 nM (pChEMBL 4.539999961853027)
Descriptors: MW 546.76, ALogP 5.88, HBA 8, HBD 1, PSA 65.99, QED 0.36
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCC(C)(C)O)n3)CC2(C)C)cc1
InChIKey: RESMEGHVZUQQTC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 561.77, ALogP 6.48, HBA 8, HBD 2, PSA 82.98, QED 0.31
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCC4CCCN4C)n3)CC2(C)C)cc1
InChIKey: UFYPMSAITIKVJI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.83, ALogP 6.8, HBA 8, HBD 1, PSA 65.99, QED 0.29
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCN4CCOCC4)n3)CC2(C)C)cc1
InChIKey: PESVSVDAYZWLNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.8, ALogP 5.65, HBA 9, HBD 1, PSA 75.22, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(c3nc(N)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1
InChIKey: GDEWOODTVBOLDT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 34430 nM (pChEMBL 4.460000038146973)
Descriptors: MW 474.65, ALogP 5.52, HBA 7, HBD 2, PSA 79.54, QED 0.5
Compound (SMILES): COc1ccc(N2CCN(c3nc(CO)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1
InChIKey: FLBXIJDIUDDQJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 489.66, ALogP 5.43, HBA 7, HBD 2, PSA 73.75, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(C(=O)NCC4CCCO4)n3)CC2(C)C)cc1
InChIKey: HAWNIXNRIWUSFJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.78, ALogP 5.85, HBA 8, HBD 2, PSA 91.85, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OC)n3)CC2(C)C)cc1
InChIKey: YRDXHFNSUHXCNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.66, ALogP 5.95, HBA 7, HBD 1, PSA 62.75, QED 0.46
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCN(C)C)n3)CC2(C)C)cc1
InChIKey: SUBMYZNMHKQQRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 28840 nM (pChEMBL 4.539999961853027)
Descriptors: MW 546.76, ALogP 5.88, HBA 8, HBD 1, PSA 65.99, QED 0.36
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCC(C)(C)O)n3)CC2(C)C)cc1
InChIKey: RESMEGHVZUQQTC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 561.77, ALogP 6.48, HBA 8, HBD 2, PSA 82.98, QED 0.31
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCC4CCCN4C)n3)CC2(C)C)cc1
InChIKey: UFYPMSAITIKVJI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.83, ALogP 6.8, HBA 8, HBD 1, PSA 65.99, QED 0.29
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCN4CCOCC4)n3)CC2(C)C)cc1
InChIKey: PESVSVDAYZWLNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.8, ALogP 5.65, HBA 9, HBD 1, PSA 75.22, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(c3nc(N)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1
InChIKey: GDEWOODTVBOLDT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 34430 nM (pChEMBL 4.460000038146973)
Descriptors: MW 474.65, ALogP 5.52, HBA 7, HBD 2, PSA 79.54, QED 0.5
Compound (SMILES): COc1ccc(N2CCN(c3nc(CO)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1
InChIKey: FLBXIJDIUDDQJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 489.66, ALogP 5.43, HBA 7, HBD 2, PSA 73.75, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(C(=O)NCC4CCCO4)n3)CC2(C)C)cc1
InChIKey: HAWNIXNRIWUSFJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.78, ALogP 5.85, HBA 8, HBD 2, PSA 91.85, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OC)n3)CC2(C)C)cc1
InChIKey: YRDXHFNSUHXCNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.66, ALogP 5.95, HBA 7, HBD 1, PSA 62.75, QED 0.46
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCN(C)C)n3)CC2(C)C)cc1
InChIKey: SUBMYZNMHKQQRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 28840 nM (pChEMBL 4.539999961853027)
Descriptors: MW 546.76, ALogP 5.88, HBA 8, HBD 1, PSA 65.99, QED 0.36
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCC(C)(C)O)n3)CC2(C)C)cc1
InChIKey: RESMEGHVZUQQTC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 561.77, ALogP 6.48, HBA 8, HBD 2, PSA 82.98, QED 0.31
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCC4CCCN4C)n3)CC2(C)C)cc1
InChIKey: UFYPMSAITIKVJI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.83, ALogP 6.8, HBA 8, HBD 1, PSA 65.99, QED 0.29
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCN4CCOCC4)n3)CC2(C)C)cc1
InChIKey: PESVSVDAYZWLNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.8, ALogP 5.65, HBA 9, HBD 1, PSA 75.22, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(c3nc(N)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1
InChIKey: GDEWOODTVBOLDT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 34430 nM (pChEMBL 4.460000038146973)
Descriptors: MW 474.65, ALogP 5.52, HBA 7, HBD 2, PSA 79.54, QED 0.5
Compound (SMILES): COc1ccc(N2CCN(c3nc(CO)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1
InChIKey: FLBXIJDIUDDQJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 489.66, ALogP 5.43, HBA 7, HBD 2, PSA 73.75, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(C(=O)NCC4CCCO4)n3)CC2(C)C)cc1
InChIKey: HAWNIXNRIWUSFJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.78, ALogP 5.85, HBA 8, HBD 2, PSA 91.85, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OC)n3)CC2(C)C)cc1
InChIKey: YRDXHFNSUHXCNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.66, ALogP 5.95, HBA 7, HBD 1, PSA 62.75, QED 0.46
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCN(C)C)n3)CC2(C)C)cc1
InChIKey: SUBMYZNMHKQQRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 28840 nM (pChEMBL 4.539999961853027)
Descriptors: MW 546.76, ALogP 5.88, HBA 8, HBD 1, PSA 65.99, QED 0.36
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCC(C)(C)O)n3)CC2(C)C)cc1
InChIKey: RESMEGHVZUQQTC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 561.77, ALogP 6.48, HBA 8, HBD 2, PSA 82.98, QED 0.31
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCC4CCCN4C)n3)CC2(C)C)cc1
InChIKey: UFYPMSAITIKVJI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.83, ALogP 6.8, HBA 8, HBD 1, PSA 65.99, QED 0.29
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCN4CCOCC4)n3)CC2(C)C)cc1
InChIKey: PESVSVDAYZWLNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.8, ALogP 5.65, HBA 9, HBD 1, PSA 75.22, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(c3nc(N)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1
InChIKey: GDEWOODTVBOLDT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 34430 nM (pChEMBL 4.460000038146973)
Descriptors: MW 474.65, ALogP 5.52, HBA 7, HBD 2, PSA 79.54, QED 0.5
Compound (SMILES): N#C/C(=C\c1ccc(F)c(Br)c1)C(=O)NC1CC1
InChIKey: HOOQTFSDOOFFQQ-WEVVVXLNSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.14, ALogP 2.77, HBA 2, HBD 1, PSA 52.89, QED 0.69
Compound (SMILES): COc1cc2c(cc1NC(=O)C(C)Sc1cccc[n+]1[O-])oc1ccccc12
InChIKey: HSJAJOVZAHBATM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 394.45, ALogP 4.35, HBA 5, HBD 1, PSA 78.41, QED 0.31
Compound (SMILES): CCC1(C)Cc2c(sc3c2c(=O)n(C)c2nnc(SCc4ccccc4)n32)CO1
InChIKey: REBTVHKWFHLKDS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 426.57, ALogP 4.18, HBA 8, HBD 0, PSA 61.42, QED 0.46
Compound (SMILES): O=C(CNC(=O)c1ccccc1)OCc1nc2ccccc2s1
InChIKey: ADEGYCMENVCPCJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.38, ALogP 2.77, HBA 5, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): CCCCN=C(S)N1CCC(Cc2ccccc2)CC1
InChIKey: RXZANCNFWBVRQU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.48, ALogP 4.03, HBA 1, HBD 1, PSA 15.6, QED 0.37
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: AMZRBSIEKPTUFD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 563.63, ALogP 3.25, HBA 8, HBD 0, PSA 114.81, QED 0.39
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CCl)C2C1C(=O)CCCC1=O
InChIKey: NKGLLIJGFIODNP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.81, ALogP 2.3, HBA 4, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCC#N)n2-c2cccc(Cl)c2)n1
InChIKey: DCNVKEXNTXSSAA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.94, ALogP 4.24, HBA 8, HBD 0, PSA 80.28, QED 0.45
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCCN1C(=O)Nc1cccc(F)c1
InChIKey: FIYKMIMYDFRSCV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.37, ALogP 3.19, HBA 4, HBD 2, PSA 79.9, QED 0.87
Compound (SMILES): O=C(NNC1=NS(=O)(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIKey: FNLMDTDEIGYCKU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.32, ALogP 0.98, HBA 6, HBD 2, PSA 130.77, QED 0.62
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/c2[nH]cnc2[N+](=O)[O-])c1
InChIKey: RABRDFSBYLYRFQ-SNAWJCMRSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 260.21, ALogP 2.4, HBA 5, HBD 1, PSA 114.96, QED 0.67
Compound (SMILES): O=C(NC1=NCCS1)C1COc2ccccc2O1
InChIKey: RCGKHZRANBZCKL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 264.31, ALogP 1.05, HBA 5, HBD 1, PSA 59.92, QED 0.82
Compound (SMILES): COc1cccc(OCC(O)CNC(=O)c2oc3ccc(C)cc3c2C)c1
InChIKey: HRPKPZNQGRDXAU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.42, ALogP 3.23, HBA 5, HBD 2, PSA 80.93, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)NCc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: FEYNKSIRZIBLRL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.47, ALogP 4.9, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): CC(C)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1
InChIKey: KCQHZJOENFCIBN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.47, ALogP 2.86, HBA 8, HBD 2, PSA 85.37, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(NC(=O)CCl)n(-c3ccccc3)n2)cc1
InChIKey: RFGPJLHZNCTJPI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.8, ALogP 4.03, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): CC1=C(C)C(=O)C(N2CCOCC2)=CC1=O
InChIKey: RHNBLPLXJVTVBI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 221.26, ALogP 0.69, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): Cc1cc(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)c(C)o1
InChIKey: NWCJCVRTXZTKLI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.46, ALogP 4.51, HBA 4, HBD 1, PSA 60.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccccc2)oc1NCc1cccnc1
InChIKey: LYDHZZXKXNQYLC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.35, ALogP 4.94, HBA 6, HBD 1, PSA 85.09, QED 0.43
Compound (SMILES): CCCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: XWRUGPLHDYSYPX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.78, ALogP 3.68, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2cccnc2O)c(C)n1-c1ccccc1
InChIKey: IAVYLTBOTILOCE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 350.37, ALogP 3.23, HBA 6, HBD 1, PSA 81.42, QED 0.56
Compound (SMILES): CCN(CC)c1nc2c3c(nc4c(c3c1C#N)CC(=O)N4c1ccc(Cl)cc1)NC(C)=N2
InChIKey: CGZYYWMJXKCNRX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 445.91, ALogP 4.7, HBA 7, HBD 1, PSA 97.51, QED 0.62
Compound (SMILES): CCCCn1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O
InChIKey: JOCBXPQUEOMNCR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.46, ALogP 3.2, HBA 6, HBD 1, PSA 77.13, QED 0.49
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2cccc(C(F)(F)F)c2)c1
InChIKey: ACQLVCQDPCFJAC-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.5, ALogP 3.49, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21
InChIKey: MIVAXJSUSNRZRW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.57, ALogP 3.29, HBA 6, HBD 1, PSA 101.62, QED 0.45
Compound (SMILES): COc1ccc(/C=C2\CCCC3C2=NN(C(=O)CSc2nc[nH]n2)C3c2ccc(OC)cc2)cc1
InChIKey: GJNXCRYDTJDWJC-XMHGGMMESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 489.6, ALogP 4.74, HBA 7, HBD 1, PSA 92.7, QED 0.48
Compound (SMILES): CC(=O)c1ccc(NC(S)=Nc2ccn(Cc3ccc(Br)cc3)n2)cc1
InChIKey: SJVFEGYXJDORDI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.34, ALogP 4.93, HBA 4, HBD 2, PSA 59.28, QED 0.26
Compound (SMILES): CCOc1ccc(NC(=O)Nc2nnc(CC)s2)cc1
InChIKey: JBANVODHIWHBNM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.36, ALogP 3.14, HBA 5, HBD 2, PSA 76.14, QED 0.89
Compound (SMILES): COc1ccc(N=C(S)NC(NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1
InChIKey: ZUVBDWQTMHASBQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 491.78, ALogP 4.55, HBA 5, HBD 3, PSA 105.86, QED 0.1
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3C)CC2)cc1
InChIKey: WBHYFSNIOHYKKH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 350.42, ALogP 3.71, HBA 4, HBD 0, PSA 45.92, QED 0.72
Compound (SMILES): CCn1c(N)c(C(=O)NC)sc1=S
InChIKey: DTMHHRFGFHOOKN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 217.32, ALogP 1.24, HBA 5, HBD 2, PSA 60.05, QED 0.73
Compound (SMILES): OCCCN=C(S)Nc1ccc(Oc2ccccc2)cc1
InChIKey: KBHXRCZQSVKLNF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.4, ALogP 3.56, HBA 3, HBD 3, PSA 53.85, QED 0.33
Compound (SMILES): Cc1ccc([S+](C)[O-])cc1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21
InChIKey: PJAQJXIXQPHULS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 394.46, ALogP 1.97, HBA 6, HBD 1, PSA 95.74, QED 0.54
Compound (SMILES): O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)c1ccc2ccccc2c1
InChIKey: VKXOWKKVNIPTJX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.49, ALogP 4.5, HBA 8, HBD 0, PSA 86.7, QED 0.28
Compound (SMILES): CC(NC(=O)c1ccccc1N)c1ccccc1
InChIKey: KBRHMOXICLSVTL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.31, ALogP 2.76, HBA 2, HBD 2, PSA 55.12, QED 0.81
Compound (SMILES): Cc1cc(C(F)(F)F)nn1Cc1nnc(S)n1-c1ccc(Cl)cc1
InChIKey: JIYSYXAZIOQAGY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.79, ALogP 3.78, HBA 6, HBD 1, PSA 48.53, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CN2CCN(C2)C1
InChIKey: NCANXSRQGZTDKV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.77, ALogP 0.83, HBA 4, HBD 0, PSA 43.86, QED 0.81
Compound (SMILES): CCNc1nnc(-c2ccc(C)cc2)o1
InChIKey: QNXOADAYVVVJPE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 203.25, ALogP 2.48, HBA 4, HBD 1, PSA 50.95, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(C)s3)C2=O)c1
InChIKey: QJCCIJNTDDNXKC-OQLLNIDSSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.42, ALogP 2.9, HBA 4, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): CC1CN(c2nc(-c3ccc(Br)cc3)nnc2-c2ccccc2)CC(C)N1
InChIKey: DGSLNAYNGJCLCL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.35, ALogP 4.15, HBA 5, HBD 1, PSA 53.94, QED 0.68