lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2C)ccn1
InChIKey: CEUMJZPOGFBDDM-NTMALXAHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 412.45, ALogP 3.94, HBA 6, HBD 2, PSA 97.11, QED 0.47
Compound (SMILES): COC(Cn1c(S/C=C\C(=O)O)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1)OC
InChIKey: QJLJKYOXNJDYMM-LUAWRHEFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 486.53, ALogP 4.02, HBA 8, HBD 2, PSA 115.57, QED 0.25
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2C2CC2)ccn1
InChIKey: YMRWBKJYJJXFPZ-LUAWRHEFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 438.48, ALogP 4.73, HBA 6, HBD 2, PSA 97.11, QED 0.41
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2C2CCC2)ccn1
InChIKey: CMNVQEMSBQLCIT-BENRWUELSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 452.51, ALogP 5.13, HBA 6, HBD 2, PSA 97.11, QED 0.38
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2C2CCCC2)ccn1
InChIKey: BBAVPRQJJGDYDV-QBFSEMIESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 466.54, ALogP 5.52, HBA 6, HBD 2, PSA 97.11, QED 0.35
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2C2CCCCC2)ccn1
InChIKey: GTIQIAGCTCXGCN-OWBHPGMISA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 480.57, ALogP 5.91, HBA 6, HBD 2, PSA 97.11, QED 0.32
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2CC2CC2)ccn1
InChIKey: PPJNVHSJLHVKBI-LUAWRHEFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 452.51, ALogP 4.81, HBA 6, HBD 2, PSA 97.11, QED 0.38
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2CC2CCCCC2)ccn1
InChIKey: ZGDGIGKBBZVIEF-OWBHPGMISA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 494.59, ALogP 5.98, HBA 6, HBD 2, PSA 97.11, QED 0.3
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2CC2CCCO2)ccn1
InChIKey: MSQAJMDTOWUMOF-XFXZXTDPSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 482.54, ALogP 4.58, HBA 7, HBD 2, PSA 106.34, QED 0.36
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2CC(O)CO)ccn1
InChIKey: ZFONSHFOHVPFKD-CLFYSBASSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 472.5, ALogP 2.75, HBA 8, HBD 4, PSA 137.57, QED 0.28
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SC3CCC(C(=O)O)CC3O)n2C2CCCCC2)ccn1
InChIKey: ZNXYLXPOVFQCEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 552.67, ALogP 5.92, HBA 7, HBD 3, PSA 117.34, QED 0.33
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SC3CCC(C(=O)O)CC3O)n2C)ccn1
InChIKey: OOLTXYZDVJJMMZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 484.55, ALogP 3.95, HBA 7, HBD 3, PSA 117.34, QED 0.48
Compound (SMILES): COC(Cn1c(SC2CCC(C(=O)O)CC2O)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1)OC
InChIKey: QRBCLMPGNQXVQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 558.63, ALogP 4.03, HBA 9, HBD 3, PSA 135.8, QED 0.32
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SC3CCC(C(=O)O)CC3O)n2CC2CCCO2)ccn1
InChIKey: IMDLEWGYIJSJML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 554.64, ALogP 4.59, HBA 8, HBD 3, PSA 126.57, QED 0.37
Compound (SMILES): CCOC(=O)/C=C/Sc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C1CC1
InChIKey: ZJRIWXARVRPGQC-ACCUITESSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 466.54, ALogP 5.21, HBA 7, HBD 1, PSA 86.11, QED 0.28
Compound (SMILES): CCOC(=O)/C=C/Sc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CC(OC)OC
InChIKey: CQGOMTMYTOAMCP-ACCUITESSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 2184 nM (pChEMBL 5.659999847412109)
Descriptors: MW 514.58, ALogP 4.5, HBA 9, HBD 1, PSA 104.57, QED 0.17
Compound (SMILES): CCOC(=O)/C=C/Sc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CC1CC1
InChIKey: SUHMGFPSMXQUNJ-ACCUITESSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 480.57, ALogP 5.29, HBA 7, HBD 1, PSA 86.11, QED 0.25
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C/C(=O)O)n2CC2CC2)ccn1
InChIKey: PPJNVHSJLHVKBI-PKNBQFBNSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 452.51, ALogP 4.81, HBA 6, HBD 2, PSA 97.11, QED 0.38
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(Sc3cccc(I)n3)n2C2CCCCC2)ccn1
InChIKey: GCKKLKCOSMLACG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 613.5, ALogP 7.37, HBA 6, HBD 1, PSA 72.7, QED 0.18
Compound (SMILES): COC(Cn1c(SCC#N)nc(-c2ccc(F)cc2)c1-c1ccnc(NC2CC2)c1)OC
InChIKey: PZILHQVGAVFRNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 453.54, ALogP 4.56, HBA 8, HBD 1, PSA 84.99, QED 0.36
Compound (SMILES): COC(Cn1c(S/C=C\C(=O)O)nc(-c2ccc(F)cc2)c1-c1ccnc(NC2CC2)c1)OC
InChIKey: DIPZBRONJOMUFV-BENRWUELSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 484.55, ALogP 4.63, HBA 8, HBD 2, PSA 98.5, QED 0.23
Compound (SMILES): CCC(C)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2CC(OC)OC)ccn1
InChIKey: CPLDEGFBMDVVMO-QBFSEMIESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 500.6, ALogP 5.27, HBA 8, HBD 2, PSA 98.5, QED 0.2
Compound (SMILES): CCNC(=O)N1CCC(Nc2cc(-c3c(-c4ccc(F)cc4)nc(S/C=C\C(=O)O)n3C)ccn2)CC1
InChIKey: IFQKWVFKEBTLIM-PTNGSMBKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 524.62, ALogP 4.58, HBA 7, HBD 3, PSA 112.38, QED 0.29
Compound (SMILES): O=C(O)/C=C\Sc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)n1CC1CC1
InChIKey: HGNBJCGHXCRROP-SQFISAMPSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 486.57, ALogP 6.6, HBA 6, HBD 2, PSA 80.04, QED 0.21
Compound (SMILES): O=C(O)/C=C/Sc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)n1CC1CC1
InChIKey: HGNBJCGHXCRROP-FYWRMAATSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 486.57, ALogP 6.6, HBA 6, HBD 2, PSA 80.04, QED 0.21
Compound (SMILES): O=C(O)/C=C\Sc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: ARVSBTXGNYKBJK-QBFSEMIESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 432.48, ALogP 5.71, HBA 5, HBD 3, PSA 90.9, QED 0.26
Compound (SMILES): CCOC(=O)/C=C\Sc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: IVUHAOSDDKKRTF-SQFISAMPSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 460.53, ALogP 6.19, HBA 6, HBD 2, PSA 79.9, QED 0.19
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cncc(NC5CCCC5)n4)c3c2)s1
InChIKey: QLNCUIUWMSXVLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 90 mins by HTRF method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 377.48, ALogP 4.08, HBA 7, HBD 3, PSA 105.4, QED 0.49
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: 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 = 4 nM (pChEMBL 8.399999618530273)
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-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 = 3.252 nM (pChEMBL 8.489999771118164)
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-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 = 1.579 nM (pChEMBL 8.800000190734863)
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-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 = 15 nM (pChEMBL 7.820000171661377)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 90 mins by HTRF method
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
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: 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 = 21 nM (pChEMBL 7.679999828338623)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
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 = 1294.16 nM (pChEMBL 5.889999866485596)
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: 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 = 11 nM (pChEMBL 7.960000038146973)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 90 mins by HTRF method
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 352.42, ALogP 3.51, HBA 7, HBD 2, PSA 102.6, QED 0.58
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)NNC(=S)Nc1ncccc1Br
InChIKey: KZNGPZVIURSTQL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human full length HER2 assessed as phosphorylation state by ELISA assay
Measurement: IC50 = 12370 nM (pChEMBL 4.909999847412109)
Descriptors: MW 404.29, ALogP 2.89, HBA 3, HBD 4, PSA 81.84, QED 0.4
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: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5HT2B receptor (unknown origin)
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 525.65, ALogP 3.71, HBA 6, HBD 1, PSA 101.65, QED 0.53
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 BACE1 in HEK293 cells stably expressing APPSW assessed as reduction in Abeta40 level incubated overnight at 0.0005 to 10 uM by ELISA method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 BACE1 in HEK293 cells stably expressing APPSW assessed as reduction in Abeta40 level incubated overnight at 0.0005 to 10 uM by ELISA method
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
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 BACE1 in HEK293 cells stably expressing APPSW assessed as reduction in Abeta40 level incubated overnight at 0.0005 to 10 uM by ELISA method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 BACE1 in HEK293 cells stably expressing APPSW assessed as reduction in Abeta40 level incubated overnight at 0.0005 to 10 uM by ELISA method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 BACE1 in HEK293 cells stably expressing APPSW assessed as reduction in Abeta40 level incubated overnight at 0.0005 to 10 uM by ELISA method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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 BACE1 in HEK293 cells stably expressing APPSW assessed as reduction in Abeta40 level incubated overnight at 0.0005 to 10 uM by ELISA method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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 BACE1 in HEK293 cells stably expressing APPSW assessed as reduction in Abeta40 level incubated overnight at 0.0005 to 10 uM by ELISA method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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 BACE1 in HEK293 cells stably expressing APPSW assessed as reduction in Abeta40 level incubated overnight at 0.0005 to 10 uM by ELISA method
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
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 BACE1 in HEK293 cells stably expressing APPSW assessed as reduction in Abeta40 level incubated overnight at 0.0005 to 10 uM by ELISA method
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
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 BACE1 in HEK293 cells stably expressing APPSW assessed as reduction in Abeta40 level incubated overnight at 0.0005 to 10 uM by ELISA method
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
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 BACE1 in HEK293 cells stably expressing APPSW assessed as reduction in Abeta40 level incubated overnight at 0.0005 to 10 uM by ELISA method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 BACE1 in HEK293 cells stably expressing APPSW assessed as reduction in Abeta40 level incubated overnight at 0.0005 to 10 uM by ELISA method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 BACE1 in HEK293 cells stably expressing APPSW assessed as reduction in Abeta40 level incubated overnight at 0.0005 to 10 uM by ELISA method
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
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 BACE1 in HEK293 cells stably expressing APPSW assessed as reduction in Abeta40 level incubated overnight at 0.0005 to 10 uM by ELISA method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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 BACE1 in HEK293 cells stably expressing APPSW assessed as reduction in Abeta40 level incubated overnight at 0.0005 to 10 uM by ELISA method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 BACE1 in HEK293 cells stably expressing APPSW assessed as reduction in Abeta40 level incubated overnight at 0.0005 to 10 uM by ELISA method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 BACE1 in HEK293 cells stably expressing APPSW assessed as reduction in Abeta40 level incubated overnight at 0.0005 to 10 uM by ELISA method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 BACE1 in HEK293 cells stably expressing APPSW assessed as reduction in Abeta40 level incubated overnight at 0.0005 to 10 uM by ELISA method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 BACE1 in HEK293 cells stably expressing APPSW assessed as reduction in Abeta40 level incubated overnight at 0.0005 to 10 uM by ELISA method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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 Histone H3 of mononucleosome purified from HeLa cells by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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 biotinylated unmethylated peptide substrate derived from histone H3 by scintillation proximity assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
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 biotinylated unmethylated peptide substrate derived from histone H3 by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.61, ALogP 4.28, HBA 4, HBD 2, PSA 74.43, QED 0.73
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 = 478.63 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 = 112.2 nM (pChEMBL 6.949999809265137)
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 = 147.91 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 = 204.17 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 = 776.25 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 = 501.19 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 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 878.14, ALogP 7.15, HBA 13, HBD 5, PSA 206.93, QED 0.03
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 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 774.89, ALogP 4.08, HBA 17, HBD 4, PSA 211.9, QED 0.09
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 = 389.05 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 = 87.1 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 = 37.15 nM (pChEMBL 7.429999828338623)
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 = 1737.8 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 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 300.33, ALogP 0.53, HBA 9, HBD 3, PSA 119.19, QED 0.64
Compound (SMILES): COc1ccc(/C=C/C(=O)NO)cc1
InChIKey: BQDLTSGIXOYYHY-QPJJXVBHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 193.2, ALogP 1.21, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)NO
InChIKey: ABKAFUZUCJSIKV-ZZXKWVIFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal His-tagged human HDAC2 expressed in Sf9 cells using (Arg-His-Lys-Lys(Ac)) as substrate by plate reader analysis
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 231.17, ALogP 2.22, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): CCN(c1cccc2c1C/C=C/CCc1cc(C)[nH]c(=O)c1CNC2=O)C1CCNCC1
InChIKey: OKUFKPFKQQFJJN-GQCTYLIASA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.58, ALogP 3.24, HBA 4, HBD 3, PSA 77.23, QED 0.65
Compound (SMILES): CNc1cc(C)cc(CCc2cc(C#N)cc(CCc3cc(C)cc(N)n3)c2)n1
InChIKey: BRINXWNTHLFLSM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS
Measurement: Ki = 11806 nM (pChEMBL 4.929999828338623)
Descriptors: MW 385.52, ALogP 4.16, HBA 5, HBD 2, PSA 87.62, QED 0.64
Compound (SMILES): Cc1cc(N)nc(CCc2cc(C#N)cc(NCCc3ccccn3)c2)c1
InChIKey: MPQMVSXQSZLJJB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS
Measurement: Ki = 1557 nM (pChEMBL 5.809999942779541)
Descriptors: MW 357.46, ALogP 3.68, HBA 5, HBD 2, PSA 87.62, QED 0.67
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CN)cc(CCc3ccc4cc[nH]c4n3)c2)c1
InChIKey: WRRLIUHCTMZNNL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS
Measurement: Ki = 52726 nM (pChEMBL 4.28000020980835)
Descriptors: MW 385.52, ALogP 3.88, HBA 4, HBD 3, PSA 93.61, QED 0.45
Compound (SMILES): N#Cc1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)cc1
InChIKey: SFRMZQRVZHWXHO-MWQOACSISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in HEK293 cells assessed as conversion of cortisone to cortisol after 30 mins by ELISA
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 457.58, ALogP 2.95, HBA 6, HBD 2, PSA 92.49, QED 0.73
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c12
InChIKey: WRSNNDASDSZYCI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of purified VEGFR2 (unknown origin) after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.44, ALogP 4.57, HBA 5, HBD 3, PSA 110.25, QED 0.4
Compound (SMILES): O=C(CBr)N1N=C(c2ccc(F)cc2)CC1c1ccccc1O
InChIKey: KNMDTJQEAYPHQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 377.21, ALogP 3.6, HBA 3, HBD 1, PSA 52.9, QED 0.83
Compound (SMILES): COc1ccc(C2=NN(C(=O)CN3CCCCC3)C(c3ccccc3O)C2)cc1
InChIKey: VRMYKABCYNPNTM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 12710 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.49, ALogP 3.56, HBA 5, HBD 1, PSA 65.37, QED 0.84
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CN3CCCCC3)C(c3ccccc3O)C2)cc1
InChIKey: PQBUVRUUEWUAIN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 11320 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.49, ALogP 3.86, HBA 4, HBD 1, PSA 56.14, QED 0.88
Compound (SMILES): O=C(CN1CCCCC1)N1N=C(c2ccccc2)CC1c1ccccc1O
InChIKey: VXYHYCDUSKWNIC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 363.46, ALogP 3.56, HBA 4, HBD 1, PSA 56.14, QED 0.9
Compound (SMILES): O=C(CN1CCCCC1)N1N=C(c2ccc(F)cc2)CC1c1ccccc1O
InChIKey: CRNJJKJZFIHFKJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.45, ALogP 3.69, HBA 4, HBD 1, PSA 56.14, QED 0.88
Compound (SMILES): O=C(CN1CCCCC1)N1N=C(c2ccc(Cl)cc2)CC1c1ccccc1O
InChIKey: MRGBKKRCSBNYAO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 397.91, ALogP 4.21, HBA 4, HBD 1, PSA 56.14, QED 0.84
Compound (SMILES): N#Cc1ccccc1OCC(O)CNCCNC(=O)Nc1ccccc1.O
InChIKey: MBZWOQRTHFWTTJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Partial agonist activity at human beta1 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 354.41, ALogP 1.71, HBA 5, HBD 4, PSA 106.41, QED 0.51
Compound (SMILES): CC1(C)C2CCC1(C)C(NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C2
InChIKey: OSVXMRPHCRYSSM-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: PUBCHEM_BIOASSAY: Vitamin D Receptor Selectivity Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.5, ALogP 2.49, HBA 7, HBD 1, PSA 132.68, QED 0.41
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ncccc2c1
InChIKey: IAYNMADNUFPUBT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 359.36, ALogP 2.95, HBA 6, HBD 1, PSA 111.43, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCC(=O)NC2C3CC4CC(C3)CC2C4)cc1[N+](=O)[O-]
InChIKey: LVXSUFRCWLBLRU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 435.5, ALogP 1.67, HBA 6, HBD 2, PSA 135.48, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1[N+](=O)[O-]
InChIKey: NSVSPRIFPZGULD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Gene Reporter Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2 in a Thyroid Receptor Assay. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.44, ALogP 1.31, HBA 8, HBD 2, PSA 161.78, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C(=O)[C@H](OC(=O)NS(=O)(=O)c1ccc(C)cc1)[C@@H](c1ccc(OC)c(Br)c1)O2
InChIKey: FQSGLLNICMDDKT-RPWUZVMVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 576.42, ALogP 4.57, HBA 8, HBD 1, PSA 117.23, QED 0.45
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(F)cc1)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1ccc2c(c1)OCO2
InChIKey: UUUZLVGVVLXOFO-FCHUYYIVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 564.34, ALogP 4.12, HBA 8, HBD 1, PSA 117.23, QED 0.5