lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cncc(NC5CCCCC5)n4)c3c2)s1
InChIKey: NZRCHCMMQGWKLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 391.5, ALogP 4.47, HBA 7, HBD 3, PSA 105.4, QED 0.47
Compound (SMILES): CCOc1cccc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1
InChIKey: CMNCIJKGYUUTDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 14.71 nM (pChEMBL 7.829999923706055)
Descriptors: MW 337.41, ALogP 3.73, HBA 6, HBD 2, PSA 89.71, QED 0.59
Compound (SMILES): CC(C)Oc1cccc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1
InChIKey: FLPSOVPOQWHOJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 7.772 nM (pChEMBL 8.109999656677246)
Descriptors: MW 351.44, ALogP 4.12, HBA 6, HBD 2, PSA 89.71, QED 0.58
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cccc(OC5CCCC5)n4)c3c2)s1
InChIKey: PNAYFCPGKVJMMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 4.579 nM (pChEMBL 8.34000015258789)
Descriptors: MW 377.47, ALogP 4.65, HBA 6, HBD 2, PSA 89.71, QED 0.54
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cccc(OC5CCCCC5)n4)c3c2)s1
InChIKey: FLZWGLJPTSJNPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 2 hrs by HTRF method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 391.5, ALogP 5.04, HBA 6, HBD 2, PSA 89.71, QED 0.51
Compound (SMILES): CCOc1cncc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1
InChIKey: UCSBUXYSZFPGSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 19.73 nM (pChEMBL 7.710000038146973)
Descriptors: MW 338.4, ALogP 3.12, HBA 7, HBD 2, PSA 102.6, QED 0.59
Compound (SMILES): CC(C)Oc1cncc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1
InChIKey: DSXHSERBBFHDMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 297.23 nM (pChEMBL 6.53000020980835)
Descriptors: MW 352.42, ALogP 3.51, HBA 7, HBD 2, PSA 102.6, QED 0.58
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cncc(OC5CCCC5)n4)c3c2)s1
InChIKey: WTJOTLCUSWSEMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 10.48 nM (pChEMBL 7.980000019073486)
Descriptors: MW 378.46, ALogP 4.05, HBA 7, HBD 2, PSA 102.6, QED 0.56
Compound (SMILES): CC(C)Oc1cnc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)cn1
InChIKey: QWRKVKFVRKHBNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 2 hrs by HTRF method
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 352.42, ALogP 3.51, HBA 7, HBD 2, PSA 102.6, QED 0.58
Compound (SMILES): COc1ccccc1OCC(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1
InChIKey: RYRZXSNWZHIYQX-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse SLC26A3 expressed in FRT cells coexpressing YFP iodide-sensing protein assessed as iodide-chloride exchange incubated for 10 mins by fluorescence quenching analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 402.41, ALogP 3.88, HBA 6, HBD 1, PSA 90.66, QED 0.53
Compound (SMILES): N#Cc1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(-c2ccco2)n1-c1ccc(F)cc1
InChIKey: HXZWOGTYBZZHAB-UHFFFAOYSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy
Measurement: Kd = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.5, ALogP 4.45, HBA 9, HBD 1, PSA 114.56, QED 0.34
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)NNC(=S)Nc1ncccc1Br
InChIKey: KZNGPZVIURSTQL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human full length HER1 assessed as phosphorylation state by ELISA assay
Measurement: IC50 = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 404.29, ALogP 2.89, HBA 3, HBD 4, PSA 81.84, QED 0.4
Compound (SMILES): Cc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)nc1
InChIKey: IFFQMYNBTIKRNQ-HHHXNRCGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA method
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 467.62, ALogP 4.31, HBA 5, HBD 0, PSA 62.22, QED 0.57
Compound (SMILES): CCc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)nc1
InChIKey: YCIVOOGHCNTNTM-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA method
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 481.64, ALogP 4.56, HBA 5, HBD 0, PSA 62.22, QED 0.53
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4ccc(C5CC5)cn4)CC3)C2)ncn1
InChIKey: JBUITHYDAROGHQ-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA method
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 493.66, ALogP 4.88, HBA 5, HBD 0, PSA 62.22, QED 0.51
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4n[nH]c5ncccc45)CC3)C2)ncn1
InChIKey: OFGXNYXGAJEACZ-AREMUKBSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA method
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 493.62, ALogP 3.88, HBA 6, HBD 1, PSA 90.9, QED 0.46
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4nn(C)c5ncccc45)CC3)C2)ncn1
InChIKey: MGFASSGEYPHPRF-HHHXNRCGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA method
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 507.64, ALogP 3.89, HBA 7, HBD 0, PSA 80.04, QED 0.42
Compound (SMILES): CCn1nc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)c2cccnc21
InChIKey: DWSZMRNLAZPKCF-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA method
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 521.67, ALogP 4.37, HBA 7, HBD 0, PSA 80.04, QED 0.39
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)c(C#N)c1
InChIKey: JXAXVSBRIIGYBW-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507.64, ALogP 4.49, HBA 6, HBD 0, PSA 82.35, QED 0.51
Compound (SMILES): COc1ccc(OCC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)c(C#N)c1
InChIKey: LTBBKCQDVWVRBW-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 523.64, ALogP 4.32, HBA 7, HBD 0, PSA 91.58, QED 0.48
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)c(C(N)=O)c1
InChIKey: RRQQEAJYJXDKQC-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA method
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 525.65, ALogP 3.71, HBA 6, HBD 1, PSA 101.65, QED 0.53
Compound (SMILES): COc1cc(C(N)=O)c(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5nccc(C)n5)ccc42)C3)cn1
InChIKey: AOKZCDRMHWHQCF-RUZDIDTESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA method
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 526.64, ALogP 3.11, HBA 7, HBD 1, PSA 114.54, QED 0.52
Compound (SMILES): COc1ccc(OCC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)c(C(N)=O)c1
InChIKey: BKLUBJRZSCAMKB-HHHXNRCGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA method
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 541.65, ALogP 3.55, HBA 7, HBD 1, PSA 110.88, QED 0.49
Compound (SMILES): COc1ccc(CCC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)c(C(N)=O)c1
InChIKey: DQSTWVNGNJSKPR-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA method
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 539.68, ALogP 4.1, HBA 6, HBD 1, PSA 101.65, QED 0.49
Compound (SMILES): CNC(=O)c1cc(OC)ccc1CC(=O)N1CCC2(CC1)CN([C@@H]1CCc3cc(-c4cc(C)ncn4)ccc31)C2
InChIKey: KYKBYZPNOABCDQ-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 539.68, ALogP 3.97, HBA 6, HBD 1, PSA 87.66, QED 0.51
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)c(NC(C)=O)c1
InChIKey: HHYDZKYZQXBCPD-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 539.68, ALogP 4.57, HBA 6, HBD 1, PSA 87.66, QED 0.49
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1
InChIKey: COJDOSNZZIULHS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to angiotensin II receptor (unknown origin)
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 469.61, ALogP 5.01, HBA 6, HBD 1, PSA 90.29, QED 0.42
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1cc(CC(C)C)ccc1-c1cccc(Cn2ccnc2)c1
InChIKey: DSLKRBLDSLJSPD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to angiotensin II receptor (unknown origin)
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 469.61, ALogP 5.01, HBA 6, HBD 1, PSA 90.29, QED 0.42
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2ccccc2)nc1F
InChIKey: OKKAKGFUYCJYOI-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 442.43, ALogP 4.78, HBA 6, HBD 1, PSA 82.62, QED 0.45
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2cccnc2)nc1F
InChIKey: XUNTYCYZPLKVGS-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 443.41, ALogP 4.18, HBA 7, HBD 1, PSA 95.51, QED 0.47
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2ccncc2)nc1F
InChIKey: NQBWLDXCDRHLCJ-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 443.41, ALogP 4.18, HBA 7, HBD 1, PSA 95.51, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc3c(c(F)n2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)cn1
InChIKey: ZULSSRSYNYTFLW-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 457.44, ALogP 4.49, HBA 7, HBD 1, PSA 95.51, QED 0.45
Compound (SMILES): Cc1cc(-c2cc3c(c(F)n2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)ccn1
InChIKey: WOPYKMCXINJTDC-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 457.44, ALogP 4.49, HBA 7, HBD 1, PSA 95.51, QED 0.45
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2cccnc2F)nc1F
InChIKey: RBPRSPHHAIPMOL-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 461.4, ALogP 4.32, HBA 7, HBD 1, PSA 95.51, QED 0.45
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2ccc(F)nc2)nc1F
InChIKey: PCZDHXCSCIKBGH-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 461.4, ALogP 4.32, HBA 7, HBD 1, PSA 95.51, QED 0.45
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2ccnc(F)c2)nc1F
InChIKey: PJZKRIUYQAGJRH-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 461.4, ALogP 4.32, HBA 7, HBD 1, PSA 95.51, QED 0.45
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=COCCC2)nc1F
InChIKey: CXEKKMGVKYONSU-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 448.43, ALogP 4.27, HBA 7, HBD 1, PSA 91.85, QED 0.59
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=CCCCO2)nc1F
InChIKey: QTGBHMFEKAKYCO-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 448.43, ALogP 4.27, HBA 7, HBD 1, PSA 91.85, QED 0.59
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3ncccc3F)ccc1Oc1c2cc(C2=CCCOC2)nc1F
InChIKey: HGRWHBQLRXWSLV-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 448.43, ALogP 3.92, HBA 7, HBD 1, PSA 91.85, QED 0.6
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=CCOCC2)nc1F
InChIKey: NNDVCBXULMNGBZ-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 448.43, ALogP 3.92, HBA 7, HBD 1, PSA 91.85, QED 0.6
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2CCCOC2)nc1F
InChIKey: PUMHGEYDOSEWHZ-UUTCKOJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 450.45, ALogP 4.01, HBA 7, HBD 1, PSA 91.85, QED 0.59
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2CCOCC2)nc1F
InChIKey: GKNHZGHUSLOLRK-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 450.45, ALogP 4.01, HBA 7, HBD 1, PSA 91.85, QED 0.59
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(N2CCOCC2)nc1F
InChIKey: YXVGXICENHFHAT-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 451.43, ALogP 2.95, HBA 8, HBD 1, PSA 95.09, QED 0.6
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(N2CCC(F)(F)CC2)nc1F
InChIKey: XOMCGKPPVIBCNC-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 485.44, ALogP 4.35, HBA 7, HBD 1, PSA 85.86, QED 0.43
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(N2CCC(F)(F)C2)nc1F
InChIKey: MDAFIYVGUWJYCU-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 471.41, ALogP 3.96, HBA 7, HBD 1, PSA 85.86, QED 0.45
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(N2CC[C@@H](F)C2)nc1F
InChIKey: COHIPDDBYDBFPY-ZLOXQWCVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 453.42, ALogP 3.66, HBA 7, HBD 1, PSA 85.86, QED 0.6
Compound (SMILES): Cc1cc(-c2cc3c(c(F)n2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)on1
InChIKey: XCKMTTIMJCPQJO-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 447.4, ALogP 4.08, HBA 8, HBD 1, PSA 108.65, QED 0.46
Compound (SMILES): Cc1cc2c(c(=O)[nH]1)CNC(=O)c1cc(Cl)cc(O[C@H]3CC[C@H](N)CC3)c1C/C=C/CC2
InChIKey: UGABIBYFHYMJLY-SFWBYWLOSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of EZH2 within human PRC2 complex expressed in Sf9 cells assessed as transfer of tritiated methyl group from [3H]-SAM to lysine residue on biotinylated unmethylated peptide substrate derived from histone H3 by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 455.99, ALogP 3.96, HBA 4, HBD 3, PSA 97.21, QED 0.6
Compound (SMILES): Cc1cc2c(c(=O)[nH]1)CNC(=O)c1cc(Cl)cc(O[C@H]3CC[C@H](N(C)C)CC3)c1C/C=C/CCC2
InChIKey: MTVWYNMSOYLXCG-BHZORTRLSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of EZH2 within human PRC2 complex expressed in Sf9 cells assessed as transfer of tritiated methyl group from [3H]-SAM to lysine residue on Histone H3 of mononucleosome purified from HeLa cells by scintillation proximity assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 498.07, ALogP 4.95, HBA 4, HBD 2, PSA 74.43, QED 0.59
Compound (SMILES): CCN(c1cccc2c1CCCCCCc1cc(C)[nH]c(=O)c1CNC2=O)C1CCOCC1
InChIKey: LGPNZHVZDHOBFZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of EZH2 within human PRC2 complex expressed in Sf9 cells assessed as transfer of tritiated methyl group from [3H]-SAM to lysine residue on Histone H3 of mononucleosome purified from HeLa cells by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 451.61, ALogP 4.28, HBA 4, HBD 2, PSA 74.43, QED 0.73
Compound (SMILES): COc1cccc2c1CCc1c-2[nH]c(=O)c(C#N)c1-c1ccc(C(=O)O)cc1
InChIKey: IPLSDAAMDQSJPJ-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 372.38, ALogP 3.39, HBA 4, HBD 2, PSA 103.18, QED 0.73
Compound (SMILES): N#Cc1c(-c2ccc(C(=O)O)cc2)c2c([nH]c1=O)-c1cccc(-c3cn[nH]c3)c1CC2
InChIKey: STALUGJGAYBZIU-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.42, ALogP 3.77, HBA 4, HBD 3, PSA 122.63, QED 0.48
Compound (SMILES): CC(C)c1ccc(COc2cccc3c2CCc2c-3[nH]c(=O)c(C#N)c2-c2ccc(C(=O)O)cc2)cc1
InChIKey: CFDCPGFHQPXLKO-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 490.56, ALogP 6.08, HBA 4, HBD 2, PSA 103.18, QED 0.34
Compound (SMILES): CCNC(=O)Nc1ccc(-c2c3c([nH]c(=O)c2C#N)-c2cccc(OC)c2CC3)cc1
InChIKey: JPYZWLMQPAKZJQ-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 414.47, ALogP 3.83, HBA 4, HBD 3, PSA 107.01, QED 0.6
Compound (SMILES): N#Cc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2)c2c([nH]c1=O)-c1ccccc1OC2
InChIKey: HZKUYXWZDVIXQH-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 483.51, ALogP 3.59, HBA 6, HBD 2, PSA 129.12, QED 0.46
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2c3c([nH]c(=O)c2C#N)-c2ccccc2OC3)cc1
InChIKey: BGPXLNXNQKIVOA-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.43, ALogP 2.16, HBA 6, HBD 2, PSA 129.12, QED 0.67
Compound (SMILES): CCc1cc2[nH]c(=O)c(C#N)c(-c3ccccc3)c2c(C)n1
InChIKey: GYXLBWVHVXPVPV-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 289.34, ALogP 3.33, HBA 3, HBD 1, PSA 69.54, QED 0.79
Compound (SMILES): CCCc1cc2[nH]c(=O)c(C#N)c(-c3ccccc3)c2c(C)n1
InChIKey: OLPZGQCMZDZABH-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 303.37, ALogP 3.72, HBA 3, HBD 1, PSA 69.54, QED 0.8
Compound (SMILES): CCc1cc2[nH]c(=O)c(C#N)c(-c3ccc(NS(C)(=O)=O)cc3)c2c(C)n1
InChIKey: RGARWRHBMWUMJL-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.45, ALogP 2.7, HBA 5, HBD 2, PSA 115.71, QED 0.72
Compound (SMILES): CCCc1cc2[nH]c(=O)c(C#N)c(-c3ccc(NS(C)(=O)=O)cc3)c2c(C)n1
InChIKey: ZQBJSRCVXLXUFO-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 396.47, ALogP 3.09, HBA 5, HBD 2, PSA 115.71, QED 0.69
Compound (SMILES): C[S+]([O-])c1cc(-c2cccs2)[nH]c(=O)c1C#N
InChIKey: MYKFCCHXBHMPNN-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 264.33, ALogP 1.71, HBA 4, HBD 1, PSA 79.71, QED 0.84
Compound (SMILES): C[S+]([O-])c1cc(-c2cccc(OC(F)(F)F)c2)[nH]c(=O)c1C#N
InChIKey: LDLFTWUQLJNHAW-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 342.3, ALogP 2.55, HBA 4, HBD 1, PSA 88.94, QED 0.87
Compound (SMILES): C[S+]([O-])c1cc(-c2cccc(Br)c2)[nH]c(=O)c1C#N
InChIKey: QETJHOPFWPBRAB-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 337.2, ALogP 2.41, HBA 3, HBD 1, PSA 79.71, QED 0.85
Compound (SMILES): CS(=O)(=O)c1cc(-c2cccc(Br)c2)[nH]c(=O)c1C#N
InChIKey: RRZXDOWHYBZEHD-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.2, ALogP 2.08, HBA 4, HBD 1, PSA 90.79, QED 0.89
Compound (SMILES): CC(C)CCOc1cccc(-c2cc([S+](C)[O-])c(C#N)c(=O)[nH]2)c1
InChIKey: BYBQJGHUMXCMLD-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 344.44, ALogP 3.08, HBA 4, HBD 1, PSA 88.94, QED 0.82
Compound (SMILES): CS(=O)(=O)c1cc(-c2cccc(OCc3cccc(Cl)c3)c2)[nH]c(=O)c1C#N
InChIKey: PWYFUIDWXINIRW-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 414.87, ALogP 3.55, HBA 5, HBD 1, PSA 100.02, QED 0.69
Compound (SMILES): CC(C)c1ccc(COc2cccc(-c3cc([S+](C)[O-])c(C#N)c(=O)[nH]3)c2)cc1
InChIKey: ZETCXKVUHXHOLJ-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 406.51, ALogP 4.35, HBA 4, HBD 1, PSA 88.94, QED 0.62
Compound (SMILES): CS(=O)(=O)c1cc(-c2cccc(Br)c2)[nH]c(=O)c1
InChIKey: OHJLDSMCXSQARJ-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 328.19, ALogP 2.21, HBA 3, HBD 1, PSA 67, QED 0.92
Compound (SMILES): CS(=O)(=O)c1c2c([nH]c(=O)c1C#N)-c1ccccc1OC2
InChIKey: PRPIBIZXJYYOPY-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 302.31, ALogP 1.21, HBA 5, HBD 1, PSA 100.02, QED 0.85
Compound (SMILES): CCCN(CCCNC(=O)CCCC(=O)Oc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1)CCc1cccc2c1CC(=O)N2
InChIKey: MCVRJCMPRFQPOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 708.82, ALogP 4.05, HBA 13, HBD 4, PSA 194.9, QED 0.05
Compound (SMILES): CCCN(CCCNC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)CCc1cccc2c1CC(=O)N2
InChIKey: WCZVRYOCPPENFW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 572.84, ALogP 6.37, HBA 5, HBD 3, PSA 99.77, QED 0.15
Compound (SMILES): CCCN(CCCNC(=O)COc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1)CCc1cccc2c1CC(=O)N2
InChIKey: GMHBQXBXDPKIOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 652.76, ALogP 3.35, HBA 12, HBD 4, PSA 177.83, QED 0.11
Compound (SMILES): CCCN(CCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1)CCc1cccc2c1CC(=O)N2.O=C(O)C(F)(F)F
InChIKey: ZMHBCACAUUQMKS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 680.81, ALogP 4.13, HBA 12, HBD 4, PSA 177.83, QED 0.09
Compound (SMILES): CCCN(CCCNC(=O)CCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1)CCc1cccc2c1CC(=O)N2
InChIKey: QXKURYVTBSPJPI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 765.92, ALogP 4.03, HBA 13, HBD 5, PSA 206.93, QED 0.06
Compound (SMILES): CCCN(CCCNC(=O)CCCCCCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1)CCc1cccc2c1CC(=O)N2
InChIKey: GRNZJJOLZMFJHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 822.03, ALogP 5.59, HBA 13, HBD 5, PSA 206.93, QED 0.04
Compound (SMILES): CCCN(CCCNC(=O)CCCCCCCCCCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1)CCc1cccc2c1CC(=O)N2.O=C(O)C(F)(F)F
InChIKey: BBWLWISPGUVNQQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 1396 nM (pChEMBL 5.860000133514404)
Descriptors: MW 878.14, ALogP 7.15, HBA 13, HBD 5, PSA 206.93, QED 0.03
Compound (SMILES): COC(=O)CCCCCCCCCCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: PNJGSZCARKYFRC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 634.78, ALogP 5.37, HBA 12, HBD 3, PSA 171.79, QED 0.07
Compound (SMILES): Nc1nc(NCCc2ccc(Oc3nc(Cl)nc(N4CCOCC4)n3)cc2)nc2nc(-c3ccco3)nn12
InChIKey: OSRFFVKRRIWPDV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.96, ALogP 2.48, HBA 14, HBD 2, PSA 167.53, QED 0.3
Compound (SMILES): CCCN(CCCNc1nc(Oc2ccc(CCNc3nc(N)n4nc(-c5ccco5)nc4n3)cc2)nc(N2CCOCC2)n1)CCc1cccc2c1CC(=O)N2.O=CO
InChIKey: AAPKSMKRZNHCHJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 774.89, ALogP 4.08, HBA 17, HBD 4, PSA 211.9, QED 0.09
Compound (SMILES): CCCN(CCc1cccc2c1CC(=O)N2)c1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: HRQIGVUXFBMXTF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.46, ALogP 2.32, HBA 9, HBD 2, PSA 127.47, QED 0.47
Compound (SMILES): CN(CCCNc1nc(N)n2nc(-c3ccco3)nc2n1)CCc1cccc2c1CC(=O)N2
InChIKey: MAEZWZVKVYVMBK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 447.5, ALogP 1.83, HBA 10, HBD 3, PSA 139.5, QED 0.33
Compound (SMILES): CCCN(CCCNc1nc(N)n2nc(-c3ccco3)nc2n1)CCc1cccc2c1CC(=O)N2
InChIKey: LPQJVVVCQKYAIY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 475.56, ALogP 2.61, HBA 10, HBD 3, PSA 139.5, QED 0.28
Compound (SMILES): CCCN(CCCCCCNc1nc(N)n2nc(-c3ccco3)nc2n1)CCc1cccc2c1CC(=O)N2
InChIKey: BICAEYYDSQRCOQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 517.64, ALogP 3.78, HBA 10, HBD 3, PSA 139.5, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Nc2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: KQOARTFWPWTKKH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 400.44, ALogP 2.17, HBA 10, HBD 2, PSA 136.7, QED 0.68
Compound (SMILES): Nc1nc(NC2CCNCC2)nc2nc(-c3ccco3)nn12
InChIKey: ZHZBACGOIFOANT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 8511 nM (pChEMBL 5.070000171661377)
Descriptors: MW 300.33, ALogP 0.53, HBA 9, HBD 3, PSA 119.19, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)OC1CCN(CCc2cccc3c2CC(=O)N3)CC1
InChIKey: ZJSBMQNEIWWHQB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.47, ALogP 2.71, HBA 4, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): NC1CCN(CCc2cccc3c2CC(=O)N3)CC1
InChIKey: CVHAMYYQPMYCJG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.35, ALogP 1.15, HBA 3, HBD 2, PSA 58.36, QED 0.86
Compound (SMILES): Nc1nc(NC2CCN(CCc3cccc4c3CC(=O)N4)CC2)nc2nc(-c3ccco3)nn12
InChIKey: ZOWFSAKWXNDEGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.51, ALogP 1.98, HBA 10, HBD 3, PSA 139.5, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CCc2cccc3c2CC(=O)N3)CC1
InChIKey: ABUFQEJQVYVITO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.44, ALogP 2.28, HBA 4, HBD 1, PSA 61.88, QED 0.91
Compound (SMILES): CC(C)(C)OC(=O)N1CCCN(CCc2cccc3c2CC(=O)N3)CC1
InChIKey: JZNHOASMQHZCKX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.47, ALogP 2.67, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): O=C1Cc2c(CCN3CCNCC3)cccc2N1
InChIKey: AUAOSPZQHSHFPE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.33, ALogP 0.63, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): O=C(O)C(F)(F)F.O=C1Cc2c(CCN3CCCNCC3)cccc2N1
InChIKey: WGOPZYFQRISBNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.35, ALogP 1.02, HBA 3, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): Nc1nc(N2CCN(CCc3cccc4c3CC(=O)N4)CC2)nc2nc(-c3ccco3)nn12
InChIKey: BXPBFDBSJYZGDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.49, ALogP 1.22, HBA 10, HBD 2, PSA 130.71, QED 0.47