lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnn(C)c3)cn2n1
InChIKey: UFWKJUFIPTVRNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 256.27, ALogP 1.09, HBA 6, HBD 1, PSA 77.11, QED 0.74
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccsc3)cn2n1
InChIKey: KUCZZOLXOHHCEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 258.31, ALogP 2.42, HBA 5, HBD 1, PSA 59.29, QED 0.77
Compound (SMILES): COc1cncc(-c2ccc3nc(NC(C)=O)nn3c2)c1
InChIKey: BAAVWOXGCJSMPQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.29, ALogP 1.76, HBA 6, HBD 1, PSA 81.41, QED 0.79
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NCc4ccccc4)c3)cn2n1
InChIKey: RFOKSSJFXAFUBB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 422.47, ALogP 2.23, HBA 7, HBD 2, PSA 118.35, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cncc(CS(N)(=O)=O)c3)cn2n1
InChIKey: CCONYACVDITNCM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 346.37, ALogP 0.54, HBA 7, HBD 2, PSA 132.34, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3nc(NC(=O)C4CCCCC4)nn3c2)c1
InChIKey: PRFGLYLLUKKGMY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.5, ALogP 3.29, HBA 6, HBD 2, PSA 105.46, QED 0.67
Compound (SMILES): CC(=O)N(C)c1nc2ccc(-c3cccc(S(C)(=O)=O)c3)cn2n1
InChIKey: PAAIHJOFSSZHAL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.4, ALogP 1.78, HBA 6, HBD 0, PSA 84.64, QED 0.72
Compound (SMILES): CNc1nc2ccc(-c3cncc(S(C)(=O)=O)c3)cn2n1
InChIKey: XBVODHNRAORZGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.35, ALogP 1.24, HBA 7, HBD 1, PSA 89.25, QED 0.78
Compound (SMILES): CN(C)c1nc2ccc(-c3cncc(S(C)(=O)=O)c3)cn2n1
InChIKey: ZYUGWPAUAGUJEU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.37, ALogP 1.26, HBA 7, HBD 0, PSA 80.46, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1nc2ccc(-c3cncc(S(C)(=O)=O)c3)cn2n1
InChIKey: KKZSHXXEUQAQKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 0.57, HBA 8, HBD 1, PSA 123.39, QED 0.71
Compound (SMILES): Nc1nc2ccc(-c3cncc(S(=O)(=O)Nc4cccc5ccccc45)c3)cn2n1
InChIKey: KRIHKJWONAPLMB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 416.47, ALogP 3.33, HBA 7, HBD 2, PSA 115.27, QED 0.46
Compound (SMILES): Nc1nc2ccc(-c3cncc(NS(=O)(=O)c4ccc(Cl)cc4)c3)cn2n1
InChIKey: VOKYCRGMSIJYCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.85, ALogP 2.83, HBA 7, HBD 2, PSA 115.27, QED 0.54
Compound (SMILES): Nc1nc2ccc(-c3cncc(S(=O)(=O)Nc4ccc(Cl)cc4)c3)cn2n1
InChIKey: VZEDSAABCLONED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.85, ALogP 2.83, HBA 7, HBD 2, PSA 115.27, QED 0.54
Compound (SMILES): Nc1nc2ccc(-c3cncc(S(=O)(=O)NCc4ccccc4)c3)cn2n1
InChIKey: JDIHUGWPWSWLOX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.43, ALogP 1.85, HBA 7, HBD 2, PSA 115.27, QED 0.55
Compound (SMILES): CC(C)NS(=O)(=O)c1cncc(-c2ccc3nc(N)nn3c2)c1
InChIKey: ZWGKDNRURPZVIH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.39, ALogP 1.06, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): Nc1nc2ccc(-c3cncc(S(=O)(=O)NCC4CC4)c3)cn2n1
InChIKey: XJOACNMGWUEJKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 344.4, ALogP 1.06, HBA 7, HBD 2, PSA 115.27, QED 0.71
Compound (SMILES): CC(C)(C)S(=O)(=O)c1cncc(-c2ccc3nc(N)nn3c2)c1
InChIKey: DAJYUBLXABWOKO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.4, ALogP 1.95, HBA 7, HBD 1, PSA 103.24, QED 0.77
Compound (SMILES): CC(=O)Nc1nc2c(C)cc(-c3cncc(S(C)(=O)=O)c3)cn2n1
InChIKey: ZSEMQAVSTMXKJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.38, ALogP 1.46, HBA 7, HBD 1, PSA 106.32, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1
InChIKey: BRBGAJDUHBVSLV-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 413.46, ALogP 5.3, HBA 7, HBD 0, PSA 81.17, QED 0.41
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: UEZWIGHGLPNICR-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.41, ALogP 3.59, HBA 8, HBD 0, PSA 83.68, QED 0.49
Compound (SMILES): c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1
InChIKey: ZSSPKMADGVCZPK-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.45, ALogP 5.42, HBA 6, HBD 0, PSA 57.38, QED 0.43
Compound (SMILES): N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIKey: AYPKOBSJMAUBFQ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.45, ALogP 5.44, HBA 7, HBD 0, PSA 81.17, QED 0.39
Compound (SMILES): N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIKey: FTGSDIIEHUSLHV-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.46, ALogP 5.3, HBA 7, HBD 0, PSA 81.17, QED 0.41
Compound (SMILES): N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: DDVZOQBOMNLWSS-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.49, ALogP 5.34, HBA 7, HBD 0, PSA 81.17, QED 0.4
Compound (SMILES): N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: WYYSOGMUPDEQEM-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.48, ALogP 5.48, HBA 7, HBD 0, PSA 81.17, QED 0.38
Compound (SMILES): N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: MBDKLKUFQIFGCR-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.44, ALogP 4.96, HBA 6, HBD 0, PSA 75.6, QED 0.46
Compound (SMILES): COCC1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1
InChIKey: BDRSCIWOUKYOAH-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.54, ALogP 5.35, HBA 8, HBD 0, PSA 90.4, QED 0.33
Compound (SMILES): COC[C@@H]1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1
InChIKey: BDRSCIWOUKYOAH-OAQYLSRUSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.54, ALogP 5.35, HBA 8, HBD 0, PSA 90.4, QED 0.33
Compound (SMILES): COC[C@H]1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1
InChIKey: BDRSCIWOUKYOAH-NRFANRHFSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.54, ALogP 5.35, HBA 8, HBD 0, PSA 90.4, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OCCOCCOCCOCCOCc3cn(CCOCCOCCOCCF)nn3)cc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: GKLOCXVNLLEZMX-DIPNUNPCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 843.97, ALogP 2.67, HBA 16, HBD 2, PSA 200.49, QED 0.05
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OCCOCCOCCOCCOCc3cn(CCF)nn3)cc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: GDXZUNJRYLVZAT-WJOKGBTCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 711.81, ALogP 2.62, HBA 13, HBD 2, PSA 172.8, QED 0.07
Compound (SMILES): C#CCOCCOCCOCCOCCOc1ccc(CN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: YDSGUUACYYBPLW-GDLZYMKVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 622.74, ALogP 2.49, HBA 10, HBD 2, PSA 142.09, QED 0.09
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OCCOCCOCCOCCOCc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4F)nn3)cc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: HBDUXNUNXGZOCK-VLIRCAPWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 829.9, ALogP 0.6, HBA 17, HBD 5, PSA 242.72, QED 0.04
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OCCOCCOCCOCCn3cc(COCCOCCOCCOCCOCCF)nn3)cc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: JZHHNBACJYFNCE-LDLOPFEMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 888.02, ALogP 2.69, HBA 17, HBD 2, PSA 209.72, QED 0.05
Compound (SMILES): C#CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: JLXRKMSJFVPFIG-CQSZACIVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 340.4, ALogP 0.85, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cn(CCOS(=O)(=O)c3ccc(C)cc3)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: ANZWBBMLNAIBAB-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 581.67, ALogP 1.72, HBA 11, HBD 2, PSA 170.02, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cn(CCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: LOPZANGJCBIBLO-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 429.47, ALogP 0.98, HBA 8, HBD 2, PSA 126.65, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cn(CCOCCOCCOCCOS(=O)(=O)c3ccc(C)cc3)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: FGQWFLDBWZDRJJ-GDLZYMKVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 713.83, ALogP 1.77, HBA 14, HBD 2, PSA 197.71, QED 0.07
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cn(CCOCCOCCOCCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: NRRIJAHIBBGLNH-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 561.63, ALogP 1.03, HBA 11, HBD 2, PSA 154.34, QED 0.14
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cn(CCOCCOCCOCCN=[N+]=[N-])nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: UMBBJTOZRJURJL-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 584.66, ALogP 1.37, HBA 12, HBD 2, PSA 203.1, QED 0.06
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cn(CCOCCOCCOCCOc3cccnc3F)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: JXMJSOSLBMBYGM-AREMUKBSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 654.72, ALogP 1.67, HBA 13, HBD 2, PSA 176.46, QED 0.07
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: TUYLXABAVZEOSZ-WGVHSKNFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 547.56, ALogP -1.04, HBA 12, HBD 5, PSA 196.57, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cn(CCOCCOCCOCCn3cc(CN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c4ccc(OC)cc4)nn3)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: YWHKQQSHVPCBRN-LQFQNGICSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 925.06, ALogP 1.08, HBA 19, HBD 4, PSA 280.99, QED 0.04
Compound (SMILES): CN(C)C[C@@H](NC(=O)c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)c1ccccc1
InChIKey: SFSVHJLQTWQXIO-JOCHJYFZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 424.51, ALogP 4.14, HBA 4, HBD 3, PSA 89.7, QED 0.38
Compound (SMILES): CN1CCN(C(=O)N2Cc3c(NC(=O)c4cccc(Oc5ccccc5)c4)n[nH]c3C2(C)C)[C@@H](Cc2ccccc2)C1
InChIKey: VGRHRLOVUZTBHT-VWLOTQADSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4-mediated GEF-H1 phosphorylation at Ser810 by cell based assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 564.69, ALogP 5.48, HBA 5, HBD 2, PSA 93.8, QED 0.32
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccccc3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: DRAPUDHCQNOIEX-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4-mediated GEF-H1 phosphorylation at Ser810 by cell based assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 446.56, ALogP 3.73, HBA 4, HBD 3, PSA 93.36, QED 0.54
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)c3ccccc3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: MOROKSJAULAYHU-HXUWFJFHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.54, ALogP 4.15, HBA 5, HBD 2, PSA 90.56, QED 0.59
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)c3ccc(F)cc3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: XFMZYCHKCPPZQW-HXUWFJFHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 465.53, ALogP 4.29, HBA 5, HBD 2, PSA 90.56, QED 0.57
Compound (SMILES): CC(=O)Nc1nc2cc(C)c(-c3cncc(S(C)(=O)=O)c3)cn2n1
InChIKey: HLQGKJCSIVYNHA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.38, ALogP 1.46, HBA 7, HBD 1, PSA 106.32, QED 0.77
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cncc(S(C)(=O)=O)c3)c(C)n2n1
InChIKey: NHBBRIUKDQYOBQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.38, ALogP 1.46, HBA 7, HBD 1, PSA 106.32, QED 0.77
Compound (SMILES): CS(=O)(=O)c1cncc(-c2cc(C(F)(F)F)c3nc(N)nn3c2)c1
InChIKey: DQHPGESFNGAAIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.32, ALogP 1.8, HBA 7, HBD 1, PSA 103.24, QED 0.75
Compound (SMILES): CS(=O)(=O)c1cncc(-c2cc(Cl)c3nc(N)nn3c2)c1
InChIKey: ZRVVKDKULRSOLE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.76, ALogP 1.43, HBA 7, HBD 1, PSA 103.24, QED 0.76
Compound (SMILES): CC(=O)Nc1nc2c(F)cc(-c3cncc(S(C)(=O)=O)c3)cn2n1
InChIKey: BIQWUIBIUWNNAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.35, ALogP 1.29, HBA 7, HBD 1, PSA 106.32, QED 0.76
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1
InChIKey: RXRZPHQBTHQXSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta assessed as change in pIC50 by kinobeads assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 364.41, ALogP 1.59, HBA 7, HBD 2, PSA 115.27, QED 0.73
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3cc2F)c1
InChIKey: UQOXIOCSNFWVRP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.41, ALogP 1.59, HBA 7, HBD 2, PSA 115.27, QED 0.73
Compound (SMILES): OC1C[C@@H]2CCCC[C@H]2CC1N1CCC(c2ccccc2I)CC1
InChIKey: ZORGJQSIYWHYSL-AMZMEHNNSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of [125I]O-iodo-trans-decalinvesamicol from VAChT in Sprague-Dawley rat cerebral membrane after 1 hr by gamma counting
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 439.38, ALogP 4.8, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): OC1C[C@@H]2CCCC[C@H]2CC1N1CCC(c2ccccc2Br)CC1
InChIKey: YDRNNYAJXYKXEA-AMZMEHNNSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of [125I]O-iodo-trans-decalinvesamicol from VAChT in Sprague-Dawley rat cerebral membrane after 1 hr by gamma counting
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 392.38, ALogP 4.96, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C(C)(C)C)n[nH]c2C1(C)C)c1ccccc1
InChIKey: XVBWTZHNQZHFHR-QGZVFWFLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 427.55, ALogP 3.88, HBA 5, HBD 2, PSA 90.56, QED 0.76
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4cc5cccc6ccc7cccc4c7c65)nc31)[C@H](O)[C@@H]2O
InChIKey: WGOSITGUAQQSGM-DIRPZVPLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-mediated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by alphascreen assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 653.14, ALogP 5.42, HBA 8, HBD 4, PSA 125.19, QED 0.14
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: COVMIZBBIXKPJU-FJHPWZMNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by PDSP screening
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 454.44, ALogP 0.57, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: KZUGDLQNHMJHQU-WANRRHMFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as increase in ERK1/2 phosphorylation after 5 mins by alphascreen assay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 529, ALogP 2.52, HBA 8, HBD 4, PSA 125.19, QED 0.29
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4cccc(Cl)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: HTKXWXIDHKYUPT-WANRRHMFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 563.45, ALogP 3.17, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: LYLLLJJYBWLGHW-CIZVZKTGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3.08 nM (pChEMBL 8.510000228881836)
Descriptors: MW 564.98, ALogP 2.8, HBA 8, HBD 4, PSA 125.19, QED 0.27
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(N)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: QIPXFOSNBJEEPA-WANRRHMFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 544.02, ALogP 2.1, HBA 9, HBD 5, PSA 151.21, QED 0.19
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(-c5ccccc5)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: XMUDTSDEEPCGFL-HDFRBTCWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as increase in ERK1/2 phosphorylation after 5 mins by alphascreen assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 605.1, ALogP 4.19, HBA 8, HBD 4, PSA 125.19, QED 0.21
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc5ccc6cccc7ccc4c5c67)nc31)[C@H](O)[C@@H]2O
InChIKey: VNRPOGNOYODSAV-DIRPZVPLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 653.14, ALogP 5.42, HBA 8, HBD 4, PSA 125.19, QED 0.14
Compound (SMILES): COCCNC1CCc2cc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c(OC)cc2CC1
InChIKey: PCMYEOULBFYWEU-WAWLPEEXSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK cytoplasmic domain expressed in baculovirus using GST-PLCgamma as substrate preincubated for 15 mins before substrate addition measured after 1 hr by time resolved fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 527.07, ALogP 3.45, HBA 8, HBD 4, PSA 123.42, QED 0.21
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2
InChIKey: LAJAFFLJAJMYLK-CVOKMOJFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)CCC(N1CCOCC1)CC2
InChIKey: RHASSTKLKPXOCX-GYOSUJERSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK cytoplasmic domain expressed in baculovirus using GST-PLCgamma as substrate preincubated for 15 mins before substrate addition measured after 1 hr by time resolved fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CCC(N1CCN(C)CC1)CC2
InChIKey: HZNGMZVVNFDRTL-GYOSUJERSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK cytoplasmic domain expressed in baculovirus using GST-PLCgamma as substrate preincubated for 15 mins before substrate addition measured after 1 hr by time resolved fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 552.12, ALogP 3.46, HBA 8, HBD 3, PSA 108.64, QED 0.35
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)CCC(N1CCN(C)CC1)CC2
InChIKey: UJPMZVCEBZADAD-PVNUJDIISA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK cytoplasmic domain expressed in baculovirus using GST-PLCgamma as substrate preincubated for 15 mins before substrate addition measured after 1 hr by time resolved fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 552.12, ALogP 3.46, HBA 8, HBD 3, PSA 108.64, QED 0.35
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: WJNBKDZARWFFKR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma LBD in human 293H DA cells after 16 hrs by TR-FRET activation reporter assay
Measurement: EC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 372.83, ALogP 2.83, HBA 4, HBD 2, PSA 67.43, QED 0.49
Compound (SMILES): O=C(Nn1cc([N+](=O)[O-])cn1)c1cccc(COc2ccc(Br)cc2)c1
InChIKey: XFINVNBTHCDDNO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma LBD in human 293H DA cells after 16 hrs by TR-FRET activation reporter assay
Measurement: EC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 417.22, ALogP 3.52, HBA 6, HBD 1, PSA 99.29, QED 0.49
Compound (SMILES): CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(C)o2)nc1C
InChIKey: XBXOQQAVCTYUBR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma LBD in human 293H DA cells after 16 hrs by TR-FRET activation reporter assay
Measurement: EC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 458.52, ALogP 4.37, HBA 9, HBD 1, PSA 109.94, QED 0.43
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](NCCCCCCN3C(=O)C=CC3=O)CC[C@@H]12
InChIKey: LUFAORPFSVMJIW-KPTFLJRUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 464.65, ALogP 4.99, HBA 4, HBD 1, PSA 58.64, QED 0.41
Compound (SMILES): C=C(C)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=N/O)C[C@@H]12
InChIKey: YQICTZDGXWUAOK-FYFWQHHZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.46, ALogP 4.51, HBA 4, HBD 1, PSA 58.89, QED 0.49
Compound (SMILES): C[C@@H](B(O)O)N1CC[C@@H](N)C1=O
InChIKey: LNNSDUKNRSVWPP-CRCLSJGQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human placental DPP4 at pH 8
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 171.99
Compound (SMILES): C[C@@H](B(O)O)N1CC[C@H](N)C1=O
InChIKey: LNNSDUKNRSVWPP-WHFBIAKZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human placental DPP4
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 171.99
Compound (SMILES): CC(C)(C)NC[C@H](O)c1ccc2c(c1)C[OH+][B-](O)(O)O2
InChIKey: PKVFAQQODZPIMO-NSHDSACASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from recombinant human beta2 adrenoceptor expressed in HEK293T cells
Measurement: Ki = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 283.13
Compound (SMILES): CC(C)(C)NC[C@H](O)c1ccc2c(c1)C[OH+][B-](O)(c1ccccc1)O2
InChIKey: ILQAFSOXNOUTMO-DIMJTDRSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from recombinant human beta2 adrenoceptor expressed in HEK293T cells
Measurement: Ki = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 343.23
Compound (SMILES): O=C(O)[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O
InChIKey: AEMOLEFTQBMNLQ-PKKLWIBTSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 194.14, ALogP -3.13, HBA 6, HBD 5, PSA 127.45, QED 0.3
Compound (SMILES): C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIKey: YHPFWEDUGHFFTA-PNERCMSUSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Time dependent inhibition of recombinant human CYP3A5 incubated for 30 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 384.52, ALogP 4.45, HBA 4, HBD 1, PSA 67.51, QED 0.78
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@@]3(CO)C4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HDRVAVCDSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): CC1OC(O[C@@H]2C(O)CC(O[C@@H]3C(O)C[C@@H](OC4CC[C@]5(C)[C@H](CC[C@H]6[C@@H]5CC[C@]5(C)C(C7=CC(=O)OC7)C(O)C[C@@]65O)C4)OC3C)OC2C)CC(O)C1O
InChIKey: LKRDZKPBAOKJBT-SNXTUQRFSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): CCCCOC[C@H]1CCCC[C@H]1COCCNC(=O)Oc1ccccc1F
InChIKey: BTYYXSHZANWPEB-MSOLQXFVSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 381.49, ALogP 4.55, HBA 4, HBD 1, PSA 56.79, QED 0.57
Compound (SMILES): O=C1CC(c2nc(-c3cccc(Cl)c3)no2)CN1c1ccc(F)cc1
InChIKey: PKRXUANONKHENC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.77, ALogP 4.05, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): Cc1cccc(-c2noc(C3CC(=O)N(c4ccc(F)cc4)C3)n2)c1
InChIKey: IGUGPXBOXUANHO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]NAM from mGluR5
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 337.35, ALogP 3.7, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): CCCCOc1ccc(C(=O)N[C@@H]2COc3cccc(N4CCN(C)CC4)c3C2)cc1
InChIKey: FJRDLZMPXZFWKP-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks HT assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.56, ALogP 3.35, HBA 5, HBD 1, PSA 54.04, QED 0.69
Compound (SMILES): CN1CCN(c2cccc3c2C[C@H](NC(=O)c2ccc(OC(F)(F)F)cc2)CO3)CC1
InChIKey: FAKWTGCDJRCHLT-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks HT assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.45, ALogP 3.07, HBA 5, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): CN1CCN(c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)CC1
InChIKey: JLXLGAWMGQDXPH-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks HT assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.46, ALogP 2.51, HBA 6, HBD 1, PSA 66.93, QED 0.76
Compound (SMILES): CN1CCN(c2cccc3c2C[C@H](NC(=O)c2ccc(OCCC(F)(F)F)nc2)CO3)CC1
InChIKey: NPIKEZWFBYZTMG-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks HT assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.49, ALogP 2.9, HBA 6, HBD 1, PSA 66.93, QED 0.71
Compound (SMILES): Cc1nn(-c2ccccc2)nc1C(=O)N[C@@H]1COc2cccc(N3CCN(C)CC3)c2C1
InChIKey: WHEVXUDXFKTGQS-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks HT assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.53, ALogP 2.06, HBA 7, HBD 1, PSA 75.52, QED 0.68
Compound (SMILES): Cc1ccc(-n2nc(C)c(C(=O)N[C@@H]3COc4cccc(N5CCN(C)CC5)c4C3)n2)c(C)c1
InChIKey: OSYIFZXDCWRTND-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks HT assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 2.68, HBA 7, HBD 1, PSA 75.52, QED 0.65
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3ccncc3)c2C1)c1ccc(OC(F)(F)F)cc1
InChIKey: UCLANCKZRBWESY-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks HT assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.38, ALogP 4.38, HBA 4, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3cccnc3)c2C1)c1ccc(OCC(F)(F)F)nc1
InChIKey: AQNRVBHBIZRPCK-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks HT assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.4, ALogP 3.82, HBA 5, HBD 1, PSA 73.34, QED 0.67
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3ccncc3)c2C1)c1ccc(OCC(F)(F)F)nc1
InChIKey: SUVHWQGAOXKZCQ-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks HT assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 429.4, ALogP 3.82, HBA 5, HBD 1, PSA 73.34, QED 0.67
Compound (SMILES): COc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cc1F
InChIKey: ZTCPMSPMGABOTJ-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks HT assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.41, ALogP 3.97, HBA 6, HBD 1, PSA 82.57, QED 0.54
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3ccc(CO)nc3)c2C1)c1ccc(OCC(F)(F)F)nc1
InChIKey: DXYBEOOKXLMROC-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks HT assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.42, ALogP 3.31, HBA 6, HBD 2, PSA 93.57, QED 0.59
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3ccnc(CO)c3)c2C1)c1ccc(OCC(F)(F)F)nc1
InChIKey: DEYZGKXTVSBRIY-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks HT assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.42, ALogP 3.31, HBA 6, HBD 2, PSA 93.57, QED 0.59
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3ccc(CO)nc3)c2C1)c1ccc(OCCOCC(F)(F)F)nc1
InChIKey: KEOOQQCPBYZSRM-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks HT assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 503.48, ALogP 3.33, HBA 7, HBD 2, PSA 102.8, QED 0.43
Compound (SMILES): Cc1nn(-c2ccccc2)nc1C(=O)N[C@@H]1COc2cccc(-c3ccncc3)c2C1
InChIKey: YQIDSLFXPFOWIF-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks HT assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.47, ALogP 3.37, HBA 6, HBD 1, PSA 81.93, QED 0.56
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3cncnc3)c2C1)c1ccc(OCCC(F)(F)F)nc1
InChIKey: IAMSGDHGEMFJQC-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks HT assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.41, ALogP 3.6, HBA 6, HBD 1, PSA 86.23, QED 0.63
Compound (SMILES): COc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cn1
InChIKey: BEZZRZYETXKPJS-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks HT assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.41, ALogP 3.22, HBA 7, HBD 1, PSA 95.46, QED 0.6
Compound (SMILES): COc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCC(F)(F)F)nc2)CO3)cn1
InChIKey: NLLYXEPGGVAVHY-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks HT assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.44, ALogP 3.61, HBA 7, HBD 1, PSA 95.46, QED 0.56
Compound (SMILES): COc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(COCC(F)(F)F)nc2)CO3)cn1
InChIKey: VOINGHQJWLVWMC-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks HT assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 474.44, ALogP 3.36, HBA 7, HBD 1, PSA 95.46, QED 0.56
Compound (SMILES): Cc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cn1
InChIKey: WHKCHEYISYPOKV-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks HT assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.41, ALogP 3.52, HBA 6, HBD 1, PSA 86.23, QED 0.65
Compound (SMILES): COc1cnc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cn1
InChIKey: XIEZGHCOLVZNLM-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks HT assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 460.41, ALogP 3.22, HBA 7, HBD 1, PSA 95.46, QED 0.6