lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCOc1ccc(C(=O)NCc2ccnc(C#N)n2)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIKey: HNFUPLJEUVTDOT-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant Cathepsin K using fluorogenic peptide substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 540.45, ALogP 4.69, HBA 7, HBD 1, PSA 108.21, QED 0.37
Compound (SMILES): COc1ccc(C(=O)NCC(=O)NC/C=C/S(C)(=O)=O)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIKey: SSLOWHLLWHTKDK-WEVVVXLNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant Cathepsin K using fluorogenic peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.45, ALogP 3.57, HBA 6, HBD 2, PSA 118.64, QED 0.44
Compound (SMILES): CC(C)(C)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NC/C=C/S(C)(=O)=O
InChIKey: CJPQKDCNIAERJN-SUQGKYDKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant Cathepsin K using fluorogenic peptide substrate
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 492.43, ALogP 1.86, HBA 5, HBD 3, PSA 121.44, QED 0.49
Compound (SMILES): CCN[C@H](C(=O)N[C@H](C(=O)NCC(=O)NC/C=C/S(C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1
InChIKey: IZDGDSURTWKPSK-HKBUGEINSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant Cathepsin K using fluorogenic peptide substrate
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 535.49, ALogP 1.97, HBA 6, HBD 4, PSA 133.47, QED 0.34
Compound (SMILES): CC[C@H](C(=O)N[C@H]1CCN(CC(=O)NC/C=C/S(C)(=O)=O)C1=O)c1cc(Cl)cc(Cl)c1
InChIKey: SRZWDJLAFGSPHH-ALOLOFKDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant Cathepsin K using fluorogenic peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.41, ALogP 1.88, HBA 5, HBD 2, PSA 112.65, QED 0.55
Compound (SMILES): O=C(Nc1cnccc1O[C@H]1CCNC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: DNXZIJKGPFJRAA-NSHDSACASA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.43, ALogP 3.48, HBA 6, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): O=C(Nc1cnccc1O[C@@H]1CCNC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: DNXZIJKGPFJRAA-LLVKDONJSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 402.43, ALogP 3.48, HBA 6, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): O=C(Nc1cnccc1OC1CCNCC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: FTEJBTVRJIRRSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 416.45, ALogP 3.87, HBA 6, HBD 2, PSA 76.14, QED 0.66
Compound (SMILES): O=C(Nc1cnccc1OC1CCCCC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: QVAKUYTZVMRSAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 415.47, ALogP 5.45, HBA 5, HBD 1, PSA 64.11, QED 0.6
Compound (SMILES): O=C(Nc1cnccc1OC1CCOCC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: LRPIEIXQEJCTBD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.44, ALogP 4.29, HBA 6, HBD 1, PSA 73.34, QED 0.67
Compound (SMILES): O=C(Nc1cnccc1OCC1CCOCC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: NHIRQUMDHFNSGY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 431.46, ALogP 4.54, HBA 6, HBD 1, PSA 73.34, QED 0.62
Compound (SMILES): O=C(Nc1cnccc1O[C@H]1CC[C@H](O)CC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: MQUXRVLSWBLTHR-JOCQHMNTSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.46, ALogP 4.42, HBA 6, HBD 2, PSA 84.34, QED 0.62
Compound (SMILES): Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1O[C@H]1CCNC1
InChIKey: QSNACFYJEZLGIS-JTQLQIEISA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 417.44, ALogP 3.06, HBA 7, HBD 3, PSA 102.16, QED 0.59
Compound (SMILES): Fc1ccccc1-c1cccc(CNc2cnccc2OC2CCNCC2)n1
InChIKey: ZWJAIKDUVQVDKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 378.45, ALogP 4.03, HBA 5, HBD 2, PSA 59.07, QED 0.68
Compound (SMILES): Fc1cccc(F)c1-c1cccc(CNc2cnccc2OC2CCNCC2)n1
InChIKey: BACDVSQDOPKJRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 396.44, ALogP 4.16, HBA 5, HBD 2, PSA 59.07, QED 0.66
Compound (SMILES): O=C(Nc1cnccc1OC1CCNCC1)c1cccc(-c2c(F)cccc2F)n1
InChIKey: MOYQBNCJLIJEOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 410.42, ALogP 3.8, HBA 5, HBD 2, PSA 76.14, QED 0.67
Compound (SMILES): Fc1cccc(F)c1-c1nc2c(Nc3cnccc3O[C@H]3CCNC3)cccc2s1
InChIKey: XCOFVVDVCWPAKU-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.48, ALogP 5.12, HBA 6, HBD 2, PSA 59.07, QED 0.47
Compound (SMILES): Fc1cccc(F)c1-c1nc(-c2ccc3nccc(N4CCNCC4)c3c2)cs1
InChIKey: HDECOLDRAJGUTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.48, ALogP 4.71, HBA 5, HBD 1, PSA 41.05, QED 0.53
Compound (SMILES): NC(=O)c1ccc(-c2csc(-c3c(F)cccc3F)n2)cc1
InChIKey: XWXBLHXNAPSBRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 316.33, ALogP 3.85, HBA 3, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): O=C(Nc1cccnc1)c1csc(-c2c(F)cccc2F)n1
InChIKey: KCAOZWGHCAZVLE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 317.32, ALogP 3.74, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): NC(=O)c1ccc(-c2c[nH]c3ncnc(NCCO)c23)cc1
InChIKey: PSBYBDMPXANZIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 297.32, ALogP 1.13, HBA 5, HBD 4, PSA 116.92, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1
InChIKey: VBVSLBXYPFYZIR-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat CB2 receptor assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.51, ALogP 1.62, HBA 6, HBD 1, PSA 112.82, QED 0.79
Compound (SMILES): Cn1c(=O)n(-c2ccc(C3(C#N)CC3)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: MPZUHFMONDTNMH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3KCalpha by non-radiometric ADP-Glo assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 467.53, ALogP 5.65, HBA 6, HBD 0, PSA 76.5, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccco2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ONRFGOYAIKHARA-WRLGQHNVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1032.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCc2cccs2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: IOKWOPSEQQGQGW-LZNUSVCISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1062.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)CC2CCCO2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GWIQAFXCHGKXGH-JEXYCROASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1036.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCC2CCCN2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JWBPGYLWPFBXLZ-CBMOJYEVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1049.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCN2CCOCC2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LNUSUKTXIPEFHC-SFKWGLIHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1065.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DTPRPICTOMNBEJ-FRGVEXLJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 992.17, ALogP -3.32, HBA 14, HBD 11, PSA 382.74, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NJVNZTVLLAAHAG-FRGVEXLJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 992.17, ALogP -3.32, HBA 14, HBD 11, PSA 382.74, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCSC[C@@H](C(=O)N(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZCJDMPAQQUQBRV-DHTODDSISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 976.17, ALogP -3.03, HBA 13, HBD 10, PSA 362.51, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: VKUVXTCQRJKPRW-DHTODDSISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 976.17, ALogP -3.03, HBA 13, HBD 10, PSA 362.51, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SMVMGIUZDRKYJP-FRGVEXLJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 992.17, ALogP -3.58, HBA 14, HBD 12, PSA 393.74, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FKIJQOWAABLREG-FRGVEXLJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 992.17, ALogP -3.58, HBA 14, HBD 12, PSA 393.74, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HIPNAYFBTPFCTB-DHTODDSISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 976.17, ALogP -3.29, HBA 13, HBD 11, PSA 373.51, QED 0.06
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: JDOLKKGNJDRGTJ-GESINAPRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 990.19, ALogP -2.17, HBA 13, HBD 11, PSA 373.51, QED 0.06
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: JPLMTCHBWPJLLL-GESINAPRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 990.19, ALogP -2.17, HBA 13, HBD 11, PSA 373.51, QED 0.06
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: RQQQXQVWMJKXNQ-UNGLXHEOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 974.2, ALogP -1.87, HBA 12, HBD 10, PSA 353.28, QED 0.06
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: DSODNURHHWNVSF-UNGLXHEOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 974.2, ALogP -1.87, HBA 12, HBD 10, PSA 353.28, QED 0.06
Compound (SMILES): CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: COMIMQQIDBGQFG-SFKWGLIHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1004.22
Compound (SMILES): CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: BCZNWIGBGJBZBD-SFKWGLIHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1004.22
Compound (SMILES): CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: SJGYCSALVFNJQY-FWMOCXAOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 988.22, ALogP -1.48, HBA 12, HBD 10, PSA 353.28, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SKGHLFOXMFVBHN-OTQBRQNKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1024.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: KPLJKIPJEXXIEN-OTQBRQNKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1024.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WSEXIWSMIGRXCV-MUXTUQPHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1008.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccc(C)c2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RBCKKMPMZOMCJF-ASIWTYMMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1038.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccc(C)c2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DUCUNDNFCKYUKE-ASIWTYMMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1038.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccc(C)c2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: PYJRSYQAUCRCNH-YKEMCRMISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1022.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: PVVHQWISMVJHFK-NIFJBHDKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1042.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RHAXUNULWVZJGM-NIFJBHDKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1042.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QFDAUZOSXCUKEG-OTQBRQNKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1026.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CCc2ccccc2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZGWZXMWDAVXNMT-ASIWTYMMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1038.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CCc2ccccc2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BWNAYWOWQSTEQG-ASIWTYMMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1038.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CCc2ccccc2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CDKBANBBMSNGHU-YKEMCRMISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1022.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccs2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BIIQLMRFKLOOEA-LZNUSVCISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1030.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccs2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GWVWQDNOLXCQAG-LZNUSVCISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1030.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccs2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ODZVPODXYBIPRY-SFKWGLIHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1014.24
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC(F)(F)CCCOCc1ccc(-c2ccccc2)cc1
InChIKey: BMDCVDRGQXCITF-KAOXLYBCSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.51, ALogP 2.04, HBA 6, HBD 4, PSA 93.39, QED 0.41
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCC(F)(F)COCc1ccc(-c2ccccc2)cc1
InChIKey: MGIKPOPLRLHKKL-KAOXLYBCSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 451.51, ALogP 2.04, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): C[C@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccc(-c2ccccc2)cc1
InChIKey: DKPSDLOOZAIQNL-YHZCLNAOSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of intestinal sucrase (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.56, ALogP 2.36, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): C[C@@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccc(-c2ccccc2)cc1
InChIKey: DKPSDLOOZAIQNL-GOZZSVHWSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.56, ALogP 2.36, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1F
InChIKey: DWCDYYDNUCIAGD-UEQSERJNSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 433.52, ALogP 1.94, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(F)c1
InChIKey: IRIRASPSMMWZOM-UEQSERJNSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 433.52, ALogP 1.94, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1C(F)(F)F
InChIKey: DWHQKLOFYPHDRY-UEQSERJNSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 483.53, ALogP 2.82, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIKey: JORKMVPNKKKNIS-UEQSERJNSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 483.53, ALogP 2.82, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): C[C@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO)c1ccc(-c2ccccc2)cc1
InChIKey: DKPSDLOOZAIQNL-ZIVGMFRUSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.56, ALogP 2.36, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): C[C@@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO)c1ccc(-c2ccccc2)cc1
InChIKey: DKPSDLOOZAIQNL-XUAKBXRPSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 429.56, ALogP 2.36, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccccc1-c1ccccc1
InChIKey: MDUCWMYLNVPTNV-CJRSTVEYSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1cccc(-c2ccccc2)c1
InChIKey: JWYVFZRNNGAAIG-CJRSTVEYSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC(F)(F)CCCOCc1ccc(-c2ccccc2)cc1
InChIKey: BMDCVDRGQXCITF-MYDTUXCISA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of intestinal sucrase (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.51, ALogP 2.04, HBA 6, HBD 4, PSA 93.39, QED 0.41
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCC(F)(F)COCc1ccc(-c2ccccc2)cc1
InChIKey: MGIKPOPLRLHKKL-MYDTUXCISA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.51, ALogP 2.04, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1C(F)(F)F
InChIKey: DWHQKLOFYPHDRY-CJRSTVEYSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 483.53, ALogP 2.82, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIKey: JORKMVPNKKKNIS-CJRSTVEYSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 483.53, ALogP 2.82, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1F
InChIKey: DWCDYYDNUCIAGD-CJRSTVEYSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 433.52, ALogP 1.94, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(F)c1
InChIKey: IRIRASPSMMWZOM-CJRSTVEYSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 433.52, ALogP 1.94, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(C(=O)/C=C/c2noc(-c3cc(Cl)c(O)cc3O)c2-c2ccc(O)cc2)CC1
InChIKey: SICRPGFNFVPIKM-ZHACJKMWSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of recombinant PDHK3 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 5336 nM (pChEMBL 5.269999980926514)
Descriptors: MW 548, ALogP 5.15, HBA 8, HBD 3, PSA 119.5, QED 0.28
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: CHZHWZAKWGFQNL-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 416.48, ALogP 4.26, HBA 7, HBD 1, PSA 91.85, QED 0.69
Compound (SMILES): CC(C)(C)C#Cc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: HBGLVJABBICLQC-RUZDIDTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.48, ALogP 4.24, HBA 6, HBD 1, PSA 82.62, QED 0.61
Compound (SMILES): CC(C)(C)CCc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: MSMLICOHMGLKMX-RUZDIDTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 414.51, ALogP 4.82, HBA 6, HBD 1, PSA 82.62, QED 0.66
Compound (SMILES): CC(C)(O)C#Cc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: QGAWXOQEXMZKDG-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.45, ALogP 2.96, HBA 7, HBD 2, PSA 102.85, QED 0.6
Compound (SMILES): COC(C)(C)C#Cc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: RUIBVXOIMNQJGF-RUZDIDTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 426.48, ALogP 3.61, HBA 7, HBD 1, PSA 91.85, QED 0.63
Compound (SMILES): NC1=N[C@]2(CO1)c1cc(C3=CCOCC3)ccc1Oc1ccc(-c3cncnc3)cc12
InChIKey: NZVBDKMMLGEBPO-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 412.45, ALogP 3.64, HBA 7, HBD 1, PSA 91.85, QED 0.69
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1Oc1ccc(N3CCOCC3)cc12
InChIKey: QJHYHSYBJXSVDI-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 415.45, ALogP 2.67, HBA 8, HBD 1, PSA 95.09, QED 0.69
Compound (SMILES): CC1(C)CN(c2ccc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cncnc4)ccc2O3)CCO1
InChIKey: QPHLVXZLURTAQR-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 443.51, ALogP 3.45, HBA 8, HBD 1, PSA 95.09, QED 0.65
Compound (SMILES): NC1=N[C@]2(CO1)c1cc(OCC3CCCCC3)ccc1Oc1ccc(-c3cncnc3)cc12
InChIKey: IDHCWOUPGCDUGN-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 442.52, ALogP 4.8, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): CC(C)(O)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: LEHZUIOYZVNHKP-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 418.45, ALogP 2.99, HBA 8, HBD 2, PSA 112.08, QED 0.67
Compound (SMILES): COC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: YCSZGOYPORRCOH-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 432.48, ALogP 3.64, HBA 8, HBD 1, PSA 101.08, QED 0.66
Compound (SMILES): CC(C)(F)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: FBJBTFVUBFBZJR-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 420.44, ALogP 3.96, HBA 7, HBD 1, PSA 91.85, QED 0.69
Compound (SMILES): CC(C)(C#N)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: JUKKJWQRMMAXPV-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 427.46, ALogP 3.77, HBA 8, HBD 1, PSA 115.64, QED 0.67
Compound (SMILES): CC1(COc2ccc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cncnc4)ccc2O3)COC1
InChIKey: ANMFEOXBXPWDED-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 430.46, ALogP 3.25, HBA 8, HBD 1, PSA 101.08, QED 0.68
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3ccccn3)ccc1O2
InChIKey: GIYVJINEXDOFJS-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.49, ALogP 4.87, HBA 6, HBD 1, PSA 78.96, QED 0.66
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3ccncc3)ccc1O2
InChIKey: NESVKGZXFAMOSA-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 415.49, ALogP 4.87, HBA 6, HBD 1, PSA 78.96, QED 0.66
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3)ccc1O2
InChIKey: CFYIXTOTEZGNDR-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.49, ALogP 4.87, HBA 6, HBD 1, PSA 78.96, QED 0.66
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3ccc(F)nc3)ccc1O2
InChIKey: KZTWANLURUNJBS-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 433.48, ALogP 5.01, HBA 6, HBD 1, PSA 78.96, QED 0.59
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncc(C#N)c3)ccc1O2
InChIKey: BNJWMFYATZFMQM-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 440.5, ALogP 4.74, HBA 7, HBD 1, PSA 102.75, QED 0.63
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncc(F)c3)ccc1O2
InChIKey: NFNUDBUGUZLOPA-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 433.48, ALogP 5.01, HBA 6, HBD 1, PSA 78.96, QED 0.63
Compound (SMILES): COc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(OCC(C)(C)C)ccc2O3)c1
InChIKey: ZTVRKPQAQQUAMM-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 445.52, ALogP 4.88, HBA 7, HBD 1, PSA 88.19, QED 0.62
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: VYAYZDDTWIKQLE-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 433.48, ALogP 5.01, HBA 6, HBD 1, PSA 78.96, QED 0.59
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3c(F)ccnc3F)ccc1O2
InChIKey: TUOGSKJOBUQMQI-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 451.47, ALogP 5.15, HBA 6, HBD 1, PSA 78.96, QED 0.56
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(C3=CCOCC3)cc12
InChIKey: UBJVRJGPVXTXQB-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 447.44, ALogP 4.52, HBA 6, HBD 1, PSA 78.96, QED 0.58
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NC(C)C)n2)C1
InChIKey: PCWWILBQNYWVFM-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as effect on forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 235.34, ALogP 1.09, HBA 5, HBD 2, PSA 53.08, QED 0.82
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NC(C)C)c2)C1
InChIKey: BVMYJSFGALTWOF-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 234.35, ALogP 1.7, HBA 4, HBD 2, PSA 40.19, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: UHZCQUJTKLRWKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant in human A375 cells assessed as reduction in ERK1/2 phosphorylation incubated for 90 mins by Western blotting method
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 464.53, ALogP 4.79, HBA 7, HBD 3, PSA 111.72, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCc1cn(-c3ccc(F)cc3)c3ccccc13)CC2
InChIKey: GWGRBNDXZUZCBZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membrane by competition binding assay
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 458.58, ALogP 6.17, HBA 4, HBD 0, PSA 26.63, QED 0.3
Compound (SMILES): COc1ccc(C(=O)N[C@H](COc2cccc(/C=C/C(=O)NO)c2)Cc2c[nH]c3ccccc23)cc1
InChIKey: UXMMCAXDMKCFRK-UNJYKCMZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 864.5 nM (pChEMBL 6.059999942779541)
Descriptors: MW 485.54, ALogP 4.12, HBA 5, HBD 4, PSA 112.68, QED 0.15
Compound (SMILES): COc1ccccc1C(=O)N[C@H](COc1cccc(/C=C/C(=O)NO)c1)Cc1c[nH]c2ccccc12
InChIKey: VSRRZSNVPQPAFD-ARKBFRDHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 87.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 485.54, ALogP 4.12, HBA 5, HBD 4, PSA 112.68, QED 0.15
Compound (SMILES): CC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIKey: HZJISAONKFNAPO-CZUORRHYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 393.44, ALogP 4.48, HBA 3, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): O=C(NC1(c2ccccc2)CC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: MPLRNAYZKDYUTL-CZUORRHYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 391.42, ALogP 4.23, HBA 3, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): CC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1cccnc1
InChIKey: BKROMADERDAIKE-IUODEOHRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 394.43, ALogP 3.87, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): CC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1ccccn1
InChIKey: UZYLLYOBIXOBQF-TZMCWYRMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 394.43, ALogP 3.87, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: QZYTVFOJAQEKOY-MWLCHTKSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 331.37, ALogP 3.34, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): CC(C)(CF)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: QQXDNTXCWOQARA-MWLCHTKSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 349.36, ALogP 3.29, HBA 3, HBD 1, PSA 46.92, QED 0.92