lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cc(F)c3c(c2)CCC3NC(=O)C2(NC(=O)OC(C)(C)C)CC2)no1
InChIKey: DHSJWRXSMQPZKV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 135.3 nM (pChEMBL 6.869999885559082)
Descriptors: MW 544.99, ALogP 5.8, HBA 6, HBD 2, PSA 106.35, QED 0.42
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cc(F)c3c(c2)CCC3NC(=O)C2(N)CC2)no1
InChIKey: OZETVGJPQDGYFE-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 95.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 444.87, ALogP 4.24, HBA 5, HBD 2, PSA 94.04, QED 0.63
Compound (SMILES): COc1ncc(C(=O)NC2(C(=O)NC3CCc4cc(-c5cc(Cl)cc(F)c5-c5noc(C)n5)cc(F)c43)CC2)cn1
InChIKey: FDGCWUJGJDWRLS-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 580.98, ALogP 4.51, HBA 8, HBD 2, PSA 132.13, QED 0.33
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cc(F)c3c(c2)CCC3NC(=O)C2(NC(=O)c3ccnnc3)CC2)no1
InChIKey: HPCDTQWLMQWOIN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 550.95, ALogP 4.5, HBA 7, HBD 2, PSA 122.9, QED 0.36
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)NC3CCc4cc(-c5cc(Cl)cc(F)c5-c5noc(C)n5)cc(F)c43)CC2)on1
InChIKey: RAPDCBCRJCIZDZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 569.95, ALogP 4.71, HBA 8, HBD 2, PSA 132.38, QED 0.33
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CCC3NC(=O)C2(NC(=O)OC(C)(C)C)CC2)no1
InChIKey: BLGPUKWHJXZTPQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 527.98, ALogP 5.06, HBA 7, HBD 2, PSA 119.24, QED 0.48
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CCC3NC(=O)C2(N)CC2)no1
InChIKey: STNBXDIHDUXATH-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 300.6 nM (pChEMBL 6.519999980926514)
Descriptors: MW 427.87, ALogP 3.49, HBA 6, HBD 2, PSA 106.93, QED 0.66
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)NC3CCc4cc(-c5cc(Cl)cc(F)c5-c5noc(C)n5)cnc43)CC2)on1
InChIKey: QDFIXHJNZHRIQL-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 552.95, ALogP 3.96, HBA 9, HBD 2, PSA 145.27, QED 0.35
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CCC3NC(=O)C2(NC(=O)c3ccnnc3)CC2)no1
InChIKey: VKQZQIDNZZTHCQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 129.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 533.95, ALogP 3.76, HBA 8, HBD 2, PSA 135.79, QED 0.38
Compound (SMILES): COc1ncc(C(=O)NC2(C(=O)NC3CCc4cc(-c5cc(Cl)cc(F)c5-c5noc(C)n5)cnc43)CC2)cn1
InChIKey: SNCVXRFWMPIJGT-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 563.98, ALogP 3.76, HBA 9, HBD 2, PSA 145.02, QED 0.34
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CCC3NC(=O)C2(NC(=O)c3ccno3)CC2)no1
InChIKey: OFBIENNCBQWFEJ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 522.92, ALogP 3.95, HBA 8, HBD 2, PSA 136.04, QED 0.39
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OCC3NC(=O)C2(N)CC2)no1
InChIKey: NELJVFSIQMBCNA-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 700.6 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.85, ALogP 3.55, HBA 6, HBD 2, PSA 103.27, QED 0.66
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OCC3NC(=O)C2(NC(=O)c3ccnnc3)CC2)no1
InChIKey: UFPMXLUTBQTILN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 534.94, ALogP 3.81, HBA 8, HBD 2, PSA 132.13, QED 0.38
Compound (SMILES): COc1ncc(C(=O)NC2(C(=O)NC3COc4cc(-c5cc(Cl)cc(F)c5-c5noc(C)n5)ccc43)CC2)cn1
InChIKey: WGIMYCFLPCKLAB-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 564.96, ALogP 3.82, HBA 9, HBD 2, PSA 141.36, QED 0.34
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)NC3COc4cc(-c5cc(Cl)cc(F)c5-c5noc(C)n5)ccc43)CC2)on1
InChIKey: RQIRBNSHBCLESE-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 553.93, ALogP 4.01, HBA 9, HBD 2, PSA 141.61, QED 0.35
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(NC(=O)c3cncnc3)COC2)no1
InChIKey: FNLYZFQVRYPOPT-QFIPXVFZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 548.96, ALogP 3.6, HBA 8, HBD 2, PSA 132.13, QED 0.37
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(NC(=O)c3ccno3)COC2)no1
InChIKey: CIQFRWAEJMYDAF-FQEVSTJZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 537.94, ALogP 3.8, HBA 8, HBD 2, PSA 132.38, QED 0.38
Compound (SMILES): Cc1cc(C(=O)NC2(C(=O)N[C@H]3CCc4cc(-c5cc(Cl)cc(F)c5-c5noc(C)n5)ccc43)COC2)on1
InChIKey: IQUDIMJYXGNLDC-NRFANRHFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 551.96, ALogP 4.1, HBA 8, HBD 2, PSA 132.38, QED 0.37
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)N[C@H]3CCc4cc(-c5cc(Cl)cc(F)c5-c5noc(C)n5)ccc43)COC2)on1
InChIKey: RYMCKAQYHQAPMB-FQEVSTJZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 567.96, ALogP 3.8, HBA 9, HBD 2, PSA 141.61, QED 0.34
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CCC3NC(=O)C2(NC(=O)OC(C)(C)C)CC2)n1
InChIKey: IIMPAUOPPFMYKX-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 527.99, ALogP 3.89, HBA 8, HBD 2, PSA 123.92, QED 0.52
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CCC3NC(=O)C2(N)CC2)n1
InChIKey: MDKZHOJYEIZDMH-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 427.87, ALogP 2.33, HBA 7, HBD 2, PSA 111.61, QED 0.66
Compound (SMILES): COc1ncc(C(=O)NC2(C(=O)NC3CCc4cc(-c5cc(Cl)cc(F)c5-c5nnn(C)n5)cnc43)CC2)cn1
InChIKey: MNSIVJGXSIVXGB-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 563.98, ALogP 2.6, HBA 10, HBD 2, PSA 149.7, QED 0.35
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CCC3NC(=O)C2(NC(=O)c3ccno3)CC2)n1
InChIKey: QNVIMPQAFIYICG-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 522.93, ALogP 2.79, HBA 9, HBD 2, PSA 140.72, QED 0.39
Compound (SMILES): Cc1cc(C(=O)NC2(C(=O)NC3CCc4cc(-c5cc(Cl)cc(F)c5-c5nnn(C)n5)cnc43)CC2)on1
InChIKey: DNZZUJBLUHTHMB-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 536.96, ALogP 3.09, HBA 9, HBD 2, PSA 140.72, QED 0.38
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)NC3CCc4cc(-c5cc(Cl)cc(F)c5-c5nnn(C)n5)cnc43)CC2)on1
InChIKey: MIJKUFVQFDMZAW-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 552.95, ALogP 2.79, HBA 10, HBD 2, PSA 149.95, QED 0.35
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)SCC3NC(=O)C2(N)CC2)n1
InChIKey: YCYBPINOGLKAOI-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 444.92, ALogP 3.09, HBA 7, HBD 2, PSA 98.72, QED 0.64
Compound (SMILES): Cc1nnc(C(=O)NC2(C(=O)NC3CSc4cc(-c5cc(Cl)cc(F)c5-c5nnn(C)n5)ccc43)CC2)o1
InChIKey: XRYUXASBLSDNDZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 555, ALogP 3.25, HBA 10, HBD 2, PSA 140.72, QED 0.37
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)SCC3NC(=O)C2(NC(=O)c3cncnc3)CC2)n1
InChIKey: QIUGDRUGWFFHGP-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 551.01, ALogP 3.35, HBA 9, HBD 2, PSA 127.58, QED 0.37
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)SCC3NC(=O)C2(NC(=O)c3ccno3)CC2)n1
InChIKey: LXQWSJLJIHTFOW-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 539.98, ALogP 3.55, HBA 9, HBD 2, PSA 127.83, QED 0.38
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)NC3CSc4cc(-c5cc(Cl)cc(F)c5-c5nnn(C)n5)ccc43)CC2)on1
InChIKey: HOONOQPHTXFQCK-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 570.01, ALogP 3.56, HBA 10, HBD 2, PSA 137.06, QED 0.34
Compound (SMILES): CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCOC(C)C2)c2ncnn12
InChIKey: FTOXBHNSFAJYQD-UHFFFAOYSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 540.62, ALogP 4.57, HBA 9, HBD 1, PSA 120.31, QED 0.31
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n([C@H]2CC[C@H](OC(C)C(C)(C)O)CC2)c2ncnn12
InChIKey: VBTSVAGTFODCEB-SRXBLUIQSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 630.72, ALogP 5.24, HBA 10, HBD 2, PSA 140.54, QED 0.21
Compound (SMILES): CCC1CC1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC
InChIKey: GCEYGBNIYJGZTN-VFEGXOQVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 860.22, ALogP 4.63, HBA 8, HBD 4, PSA 177.33, QED 0.18
Compound (SMILES): CCc1ccc([C@@H]2O[C@H](COC(=O)[C@H](N)C(C)C)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIKey: SUHGYTPTNGVBFO-KDXDQFODSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The ability of the substances to inhibit the SGLT-2 activity may be demonstrated in a test set-up in which a CHO-K1 cell line (ATCC No. CCL 6 1) or alternatively an HEK293 cell line (ATCC No. CRL-1573) is stably transfected with an expression vector pZeoSV (Invitrogen, EMBL accession number L36849) which contains the cDNA for the coding sequence of the human sodium glucose co-transporter 2 (Genbank Ace. No. NM003041) (CHO-hSGLT2 or HEK-hSGLT2). These cell lines transport 14C-labelled alpha-methyl-glucopyranoside (14C-AMG, Amersham) into the interior of the cell in sodium-dependent manner.The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen), and HEK293-hSGLT2 cells are cultivated in DMEM medium with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen). The cells are detached from the culture flasks by washing twice with PBS.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 515.6, ALogP 1.66, HBA 9, HBD 4, PSA 140.7, QED 0.39
Compound (SMILES): CCOC(=O)OC[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DNMIBLYXBDYDQN-RTJMFUJLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: The ability of the substances to inhibit the SGLT-2 activity may be demonstrated in a test set-up in which a CHO-K1 cell line (ATCC No. CCL 6 1) or alternatively an HEK293 cell line (ATCC No. CRL-1573) is stably transfected with an expression vector pZeoSV (Invitrogen, EMBL accession number L36849) which contains the cDNA for the coding sequence of the human sodium glucose co-transporter 2 (Genbank Ace. No. NM003041) (CHO-hSGLT2 or HEK-hSGLT2). These cell lines transport 14C-labelled alpha-methyl-glucopyranoside (14C-AMG, Amersham) into the interior of the cell in sodium-dependent manner.The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen), and HEK293-hSGLT2 cells are cultivated in DMEM medium with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen). The cells are detached from the culture flasks by washing twice with PBS.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 500.54, ALogP 2.62, HBA 9, HBD 3, PSA 123.91, QED 0.49
Compound (SMILES): CC(C)COC(=O)OC[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PJWSZMHTAJWCQH-DFLSAPQXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The ability of the substances to inhibit the SGLT-2 activity may be demonstrated in a test set-up in which a CHO-K1 cell line (ATCC No. CCL 6 1) or alternatively an HEK293 cell line (ATCC No. CRL-1573) is stably transfected with an expression vector pZeoSV (Invitrogen, EMBL accession number L36849) which contains the cDNA for the coding sequence of the human sodium glucose co-transporter 2 (Genbank Ace. No. NM003041) (CHO-hSGLT2 or HEK-hSGLT2). These cell lines transport 14C-labelled alpha-methyl-glucopyranoside (14C-AMG, Amersham) into the interior of the cell in sodium-dependent manner.The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen), and HEK293-hSGLT2 cells are cultivated in DMEM medium with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen). The cells are detached from the culture flasks by washing twice with PBS.
Measurement: IC50 = 337.5 nM (pChEMBL 6.46999979019165)
Descriptors: MW 528.6, ALogP 3.26, HBA 9, HBD 3, PSA 123.91, QED 0.44
Compound (SMILES): CCOC(=O)OC[C@H]1O[C@@H](c2ccc(CC)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LWWYWWZUCOEFIB-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The ability of the substances to inhibit the SGLT-2 activity may be demonstrated in a test set-up in which a CHO-K1 cell line (ATCC No. CCL 6 1) or alternatively an HEK293 cell line (ATCC No. CRL-1573) is stably transfected with an expression vector pZeoSV (Invitrogen, EMBL accession number L36849) which contains the cDNA for the coding sequence of the human sodium glucose co-transporter 2 (Genbank Ace. No. NM003041) (CHO-hSGLT2 or HEK-hSGLT2). These cell lines transport 14C-labelled alpha-methyl-glucopyranoside (14C-AMG, Amersham) into the interior of the cell in sodium-dependent manner.The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen), and HEK293-hSGLT2 cells are cultivated in DMEM medium with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen). The cells are detached from the culture flasks by washing twice with PBS.
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 488.53, ALogP 2.31, HBA 9, HBD 3, PSA 123.91, QED 0.5
Compound (SMILES): CCc1ccc([C@@H]2O[C@H](COC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIKey: FMSDVNWYMFZBOI-RTJMFUJLSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The ability of the substances to inhibit the SGLT-2 activity may be demonstrated in a test set-up in which a CHO-K1 cell line (ATCC No. CCL 6 1) or alternatively an HEK293 cell line (ATCC No. CRL-1573) is stably transfected with an expression vector pZeoSV (Invitrogen, EMBL accession number L36849) which contains the cDNA for the coding sequence of the human sodium glucose co-transporter 2 (Genbank Ace. No. NM003041) (CHO-hSGLT2 or HEK-hSGLT2). These cell lines transport 14C-labelled alpha-methyl-glucopyranoside (14C-AMG, Amersham) into the interior of the cell in sodium-dependent manner.The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen), and HEK293-hSGLT2 cells are cultivated in DMEM medium with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen). The cells are detached from the culture flasks by washing twice with PBS.
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 516.59, ALogP 3.09, HBA 9, HBD 3, PSA 123.91, QED 0.5
Compound (SMILES): CCc1ccc([C@@H]2O[C@H](COC(=O)OCC3CC4CCC3C4)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIKey: NAFBHWUHIAXQGV-GJJBMOJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: The ability of the substances to inhibit the SGLT-2 activity may be demonstrated in a test set-up in which a CHO-K1 cell line (ATCC No. CCL 6 1) or alternatively an HEK293 cell line (ATCC No. CRL-1573) is stably transfected with an expression vector pZeoSV (Invitrogen, EMBL accession number L36849) which contains the cDNA for the coding sequence of the human sodium glucose co-transporter 2 (Genbank Ace. No. NM003041) (CHO-hSGLT2 or HEK-hSGLT2). These cell lines transport 14C-labelled alpha-methyl-glucopyranoside (14C-AMG, Amersham) into the interior of the cell in sodium-dependent manner.The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen), and HEK293-hSGLT2 cells are cultivated in DMEM medium with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen). The cells are detached from the culture flasks by washing twice with PBS.
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 568.66, ALogP 3.72, HBA 9, HBD 3, PSA 123.91, QED 0.41
Compound (SMILES): CCc1ccc([C@@H]2O[C@H](COC(=O)OC(C)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIKey: IDKOTNDFUFWDNK-YHWWFGFMSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: The ability of the substances to inhibit the SGLT-2 activity may be demonstrated in a test set-up in which a CHO-K1 cell line (ATCC No. CCL 6 1) or alternatively an HEK293 cell line (ATCC No. CRL-1573) is stably transfected with an expression vector pZeoSV (Invitrogen, EMBL accession number L36849) which contains the cDNA for the coding sequence of the human sodium glucose co-transporter 2 (Genbank Ace. No. NM003041) (CHO-hSGLT2 or HEK-hSGLT2). These cell lines transport 14C-labelled alpha-methyl-glucopyranoside (14C-AMG, Amersham) into the interior of the cell in sodium-dependent manner.The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen), and HEK293-hSGLT2 cells are cultivated in DMEM medium with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen). The cells are detached from the culture flasks by washing twice with PBS.
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 564.63, ALogP 4.05, HBA 9, HBD 3, PSA 123.91, QED 0.35
Compound (SMILES): CCOP(=O)(OCC)OC[C@H]1O[C@@H](c2ccc(CC)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: MJTAAYAQIBXCCE-SEFGFODJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: The ability of the substances to inhibit the SGLT-2 activity may be demonstrated in a test set-up in which a CHO-K1 cell line (ATCC No. CCL 6 1) or alternatively an HEK293 cell line (ATCC No. CRL-1573) is stably transfected with an expression vector pZeoSV (Invitrogen, EMBL accession number L36849) which contains the cDNA for the coding sequence of the human sodium glucose co-transporter 2 (Genbank Ace. No. NM003041) (CHO-hSGLT2 or HEK-hSGLT2). These cell lines transport 14C-labelled alpha-methyl-glucopyranoside (14C-AMG, Amersham) into the interior of the cell in sodium-dependent manner.The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen), and HEK293-hSGLT2 cells are cultivated in DMEM medium with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen). The cells are detached from the culture flasks by washing twice with PBS.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.56, ALogP 3.33, HBA 10, HBD 3, PSA 133.14, QED 0.36
Compound (SMILES): CCOP(=O)(OCC)OC[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BTVYADHPHXYDQV-DFLSAPQXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: The ability of the substances to inhibit the SGLT-2 activity may be demonstrated in a test set-up in which a CHO-K1 cell line (ATCC No. CCL 6 1) or alternatively an HEK293 cell line (ATCC No. CRL-1573) is stably transfected with an expression vector pZeoSV (Invitrogen, EMBL accession number L36849) which contains the cDNA for the coding sequence of the human sodium glucose co-transporter 2 (Genbank Ace. No. NM003041) (CHO-hSGLT2 or HEK-hSGLT2). These cell lines transport 14C-labelled alpha-methyl-glucopyranoside (14C-AMG, Amersham) into the interior of the cell in sodium-dependent manner.The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen), and HEK293-hSGLT2 cells are cultivated in DMEM medium with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen). The cells are detached from the culture flasks by washing twice with PBS.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 564.57, ALogP 3.65, HBA 10, HBD 3, PSA 133.14, QED 0.35
Compound (SMILES): CCc1ccc([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2.[Na+].[Na+]
InChIKey: URUKGDLVCHHWMZ-OFCBWIOUSA-L
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The ability of the substances to inhibit the SGLT-2 activity may be demonstrated in a test set-up in which a CHO-K1 cell line (ATCC No. CCL 6 1) or alternatively an HEK293 cell line (ATCC No. CRL-1573) is stably transfected with an expression vector pZeoSV (Invitrogen, EMBL accession number L36849) which contains the cDNA for the coding sequence of the human sodium glucose co-transporter 2 (Genbank Ace. No. NM003041) (CHO-hSGLT2 or HEK-hSGLT2). These cell lines transport 14C-labelled alpha-methyl-glucopyranoside (14C-AMG, Amersham) into the interior of the cell in sodium-dependent manner.The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen), and HEK293-hSGLT2 cells are cultivated in DMEM medium with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen). The cells are detached from the culture flasks by washing twice with PBS.
Measurement: IC50 = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 496.45, ALogP 1.24, HBA 8, HBD 5, PSA 155.14, QED 0.35
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCC(N)C(F)C1
InChIKey: XFQXLZJUIKQXOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 465.51, ALogP 2.92, HBA 8, HBD 3, PSA 115.09, QED 0.55
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@H](F)CC1
InChIKey: NHXVGMQFCYBLTL-ZWNOBZJWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of recombinant human PIM2 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 465.51, ALogP 2.92, HBA 8, HBD 3, PSA 115.09, QED 0.55
Compound (SMILES): CO[C@H]1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@@H]1N
InChIKey: YMMNFBQYTKNEGM-ZFWWWQNUSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 477.54, ALogP 2.6, HBA 9, HBD 3, PSA 124.32, QED 0.52
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3ccccc3F)cnc2N)c1N1CCC(N)C(F)CC1
InChIKey: AILISLXEICJHGJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.141 nM (pChEMBL 9.850000381469727)
Descriptors: MW 442.47, ALogP 2.12, HBA 8, HBD 3, PSA 127.98, QED 0.56
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3ccccc3F)ccc2N)c1N1CCC(N)C(F)CC1
InChIKey: QSIQZITVOIMBTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.149 nM (pChEMBL 9.829999923706055)
Descriptors: MW 441.49, ALogP 2.72, HBA 7, HBD 3, PSA 115.09, QED 0.57
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)CC(C)(O)C1
InChIKey: VSGVIDQIYSTDSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 477.54, ALogP 2.33, HBA 9, HBD 4, PSA 135.32, QED 0.45
Compound (SMILES): CO[C@@H]1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@H]1N
InChIKey: YMMNFBQYTKNEGM-UKRRQHHQSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of recombinant human PIM2 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 477.54, ALogP 2.6, HBA 9, HBD 3, PSA 124.32, QED 0.52
Compound (SMILES): Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(CC(F)(F)F)c1N1CCCCC(N)C1
InChIKey: KIOSDOFXKMBGSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.208 nM (pChEMBL 9.680000305175781)
Descriptors: MW 515.51, ALogP 4, HBA 8, HBD 3, PSA 115.09, QED 0.44
Compound (SMILES): COC1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CCC1N
InChIKey: YMMNFBQYTKNEGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 477.54, ALogP 2.6, HBA 9, HBD 3, PSA 124.32, QED 0.52
Compound (SMILES): COC1CC(N)CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)C1
InChIKey: XCEBXSIYXWIQPP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 477.54, ALogP 2.6, HBA 9, HBD 3, PSA 124.32, QED 0.52
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(O)CC1
InChIKey: OSBCYEMTQYPIMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.128 nM (pChEMBL 9.890000343322754)
Descriptors: MW 463.51, ALogP 1.94, HBA 9, HBD 4, PSA 135.32, QED 0.46
Compound (SMILES): Cc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C4CC4)c3N3CCC(N)C(F)CC3)c(N)s2)c1
InChIKey: CYSBHVUICGXWOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 487.58, ALogP 3.89, HBA 8, HBD 3, PSA 115.09, QED 0.5
Compound (SMILES): Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(C2CC2)c1N1CCC(N)C(F)CC1
InChIKey: DWFYJMOZOIHKDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.148 nM (pChEMBL 9.829999923706055)
Descriptors: MW 491.54, ALogP 3.72, HBA 8, HBD 3, PSA 115.09, QED 0.5
Compound (SMILES): Nc1sc(-c2cc(F)ccc2F)nc1C(=O)Nc1cnn(C2CC2)c1N1CCC(N)C(F)CC1
InChIKey: MKYDHFFLAJHWFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.226 nM (pChEMBL 9.649999618530273)
Descriptors: MW 491.54, ALogP 3.72, HBA 8, HBD 3, PSA 115.09, QED 0.5
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCNCC(CO)C1
InChIKey: XHVMQIBIVWKARA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 463.51, ALogP 1.67, HBA 9, HBD 4, PSA 121.33, QED 0.45
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CC[C@@H](N)[C@H](F)CC1
InChIKey: LFSINWPISNIWOR-MDLDFJCZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 464.52, ALogP 3.98, HBA 7, HBD 3, PSA 111.85, QED 0.51
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCCCC(F)(F)C1
InChIKey: SCWRRUBIWKDPPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.483 nM (pChEMBL 9.319999694824219)
Descriptors: MW 467.49, ALogP 5.34, HBA 6, HBD 2, PSA 85.83, QED 0.4
Compound (SMILES): CCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(F)CC1
InChIKey: IGUUHCVFLJIDAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 479.53, ALogP 3.4, HBA 8, HBD 3, PSA 115.09, QED 0.52