lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc2[nH]c(-c3ccco3)nc2c1
InChIKey: VNTKPXBQPUSWQY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant 5-lipoxygenase (unknown origin) expressed in Escherichia coli BL21(DE3) using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 199.21, ALogP 2.41, HBA 3, HBD 2, PSA 67.84, QED 0.59
Compound (SMILES): COc1ccc2c(=O)cc(C(F)(F)F)oc2c1
InChIKey: KJVYPPZKUJGINW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant soluble epoxide hydrolase (unknown origin) using PHOME as substrate incubated 15 mins prior to substrate addition measured for 30 minutes by fluorescence assay
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 244.17, ALogP 2.82, HBA 3, HBD 0, PSA 39.44, QED 0.77
Compound (SMILES): O/N=C1C(=C\c2ccc(O)cc2)\N2CCC\1CC2
InChIKey: LMNMYZXJIYFCFZ-UEJBEBQQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant 5-lipoxygenase (unknown origin) expressed in Escherichia coli BL21(DE3) using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 244.29, ALogP 2.29, HBA 4, HBD 2, PSA 56.06, QED 0.59
Compound (SMILES): CCCCNC(=O)Nc1ccc(C(N)=O)cn1
InChIKey: NYTVLUYHUULBSN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant soluble epoxide hydrolase (unknown origin) using PHOME as substrate incubated 15 mins prior to substrate addition measured for 30 minutes by fluorescence assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 236.28, ALogP 1.1, HBA 3, HBD 3, PSA 97.11, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ncc3ccccn23)s1
InChIKey: UWSXKXYLIOWVGI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant 5-lipoxygenase (unknown origin) expressed in Escherichia coli BL21(DE3) using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 245.26, ALogP 2.97, HBA 5, HBD 0, PSA 60.44, QED 0.51
Compound (SMILES): Cc1cc(C#CCCCCCCCC(=O)NCc2cn([C@H]3C[C@H](O)[C@@H](CO[PH](=O)O)O3)c(=O)[nH]c2=O)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: UDDMCWWGJNYNIG-GTXBZULCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 6His-tagged reverse transcriptase p66/p51-mediated TTP incorporation into D23/D36 primer/template preincubated for 15 mins followed by D23/D36 primer/template and TTP addition measured after 15 mins by PAGE analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 785.8, ALogP 4.8, HBA 13, HBD 5, PSA 230.78, QED 0.06
Compound (SMILES): Cc1cc(C#CCCCCCCCC(=O)NCc2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c(=O)[nH]c2=O)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: SULJAFUYBRGUCY-GTXBZULCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 6His-tagged reverse transcriptase p66/p51-mediated TTP incorporation into D23/D36 primer/template preincubated for 15 mins followed by D23/D36 primer/template and TTP addition measured after 15 mins by PAGE analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 961.75, ALogP 4.74, HBA 17, HBD 8, PSA 344.07, QED 0.03
Compound (SMILES): Fc1ccc(-c2ccccc2[C@H]2CCCCc3cncn32)cc1
InChIKey: OQDPWIAWHSSXOA-HXUWFJFHSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 306.38, ALogP 5.01, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): COc1cc(CNC(=S)NC[C@H](COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1O
InChIKey: TVYDDDOENZEUAG-OAQYLSRUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as 45Ca2+ uptake after 20 mins by liquid scintillation counting analysis
Measurement: EC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 500.71, ALogP 5.11, HBA 5, HBD 3, PSA 79.82, QED 0.33
Compound (SMILES): COc1cc(CNC(=S)NC[C@@H](COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1O
InChIKey: TVYDDDOENZEUAG-NRFANRHFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as 45Ca2+ uptake after 20 mins by liquid scintillation counting analysis
Measurement: EC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 500.71, ALogP 5.11, HBA 5, HBD 3, PSA 79.82, QED 0.33
Compound (SMILES): CC(C)(C)C(=O)OC[C@@H](CNC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1)Cc1ccc(C(C)(C)C)cc1
InChIKey: XHEXBBPSQHCXFU-OAQYLSRUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of RTX-induced 45Ca2+ uptake after 20 mins by liquid scintillation counting analysis
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 565.78, ALogP 4.91, HBA 5, HBD 3, PSA 96.53, QED 0.28
Compound (SMILES): CC(C)(C)C(=O)OC[C@H](CNC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1)Cc1ccc(C(C)(C)C)cc1
InChIKey: XHEXBBPSQHCXFU-NRFANRHFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of RTX-induced 45Ca2+ uptake after 20 mins by liquid scintillation counting analysis
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 565.78, ALogP 4.91, HBA 5, HBD 3, PSA 96.53, QED 0.28
Compound (SMILES): O=C1C[C@@H](O)[C@@H](C2=CC(=O)c3ccccc3C2=O)O1
InChIKey: LVEBUCVBJRBSIE-BXUZGUMPSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (unknown origin) using serine/threonine 01 peptide as substrate after 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 258.23, ALogP 0.67, HBA 5, HBD 1, PSA 80.67, QED 0.75
Compound (SMILES): COC/C=C/C(=O)c1ccccc1
InChIKey: INGIVWOHAHWXAJ-VMPITWQZSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (unknown origin) using serine/threonine 01 peptide as substrate after 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 176.21, ALogP 2.07, HBA 2, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): COC(=O)CC/C=C/C(=O)c1ccccc1
InChIKey: ZXTODIWSDYLZCE-WEVVVXLNSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (unknown origin) using serine/threonine 01 peptide as substrate after 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.25, ALogP 2.38, HBA 3, HBD 0, PSA 43.37, QED 0.43
Compound (SMILES): C=CC(=O)c1ccccc1
InChIKey: KUIZKZHDMPERHR-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (unknown origin) using serine/threonine 01 peptide as substrate after 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 132.16, ALogP 2.06, HBA 1, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: PHWQXJUZLDVCCI-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.65, ALogP 5.94, HBA 4, HBD 0, PSA 24.94, QED 0.31
Compound (SMILES): CCC(=C(c1ccc(OCCN(CC)CC)cc1)c1ccc(OCCN(CC)CC)cc1)c1ccccc1
InChIKey: MAJOFDVNXBQILR-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.75, ALogP 7.5, HBA 4, HBD 0, PSA 24.94, QED 0.18
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
InChIKey: CVNPFNZJSHRZFA-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 566.83, ALogP 8.57, HBA 4, HBD 0, PSA 24.94, QED 0.21
Compound (SMILES): CCC(=C(c1ccc(OCCCN(C)C)cc1)c1ccc(OCCCN(C)C)cc1)c1ccccc1
InChIKey: RQSWTHUUSLNSOI-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.7, ALogP 6.72, HBA 4, HBD 0, PSA 24.94, QED 0.19
Compound (SMILES): CCC(=C(c1ccc(OCCCN2CCCC2)cc1)c1ccc(OCCCN2CCCC2)cc1)c1ccccc1
InChIKey: BSXJLKJQYUBCQT-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.78, ALogP 7.79, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): c1ccc(C(=C(c2ccc(OCCN3CCCCCC3)cc2)c2ccc(OCCN3CCCCCC3)cc2)C2CCCCC2)cc1
InChIKey: JCFBQMSPWQESSO-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.92, ALogP 9.74, HBA 4, HBD 0, PSA 24.94, QED 0.19
Compound (SMILES): c1ccc(C(=C(c2ccc(OCCN3CCCCCC3)cc2)c2ccc(OCCN3CCCCCC3)cc2)c2ccccc2)cc1
InChIKey: PKNBFDFVPXQOMJ-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.87, ALogP 9.2, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): CCCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
InChIKey: MRBSOQYNMBXVFG-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 580.86, ALogP 8.96, HBA 4, HBD 0, PSA 24.94, QED 0.19
Compound (SMILES): CC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
InChIKey: ICTXCYLVDRAYMO-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 552.8, ALogP 8.18, HBA 4, HBD 0, PSA 24.94, QED 0.22
Compound (SMILES): C(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
InChIKey: ACFKWUPSKYZQTM-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Noncompetitive inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate Lineweaver-Burk plot analysis
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 538.78, ALogP 7.79, HBA 4, HBD 0, PSA 24.94, QED 0.23
Compound (SMILES): c1cc(C(=C2CCCCC2)c2ccc(OCCN3CCCCCC3)cc2)ccc1OCCN1CCCCCC1
InChIKey: SVUWLVVPTWMTJH-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 530.8, ALogP 7.96, HBA 4, HBD 0, PSA 24.94, QED 0.31
Compound (SMILES): c1cc(C(=C2CCCC2)c2ccc(OCCN3CCCCCC3)cc2)ccc1OCCN1CCCCCC1
InChIKey: SOBUOEXYMAJAHF-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 516.77, ALogP 7.57, HBA 4, HBD 0, PSA 24.94, QED 0.33
Compound (SMILES): CCCCCCC(CCCCCC)=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: GMKDGTZZANIGRK-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 631, ALogP 10.94, HBA 4, HBD 0, PSA 24.94, QED 0.14
Compound (SMILES): CCCCCC(CCCCC)=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: UFPMOSNHJCCELT-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 602.95, ALogP 10.16, HBA 4, HBD 0, PSA 24.94, QED 0.16
Compound (SMILES): CCCCC(CCCC)=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: ABGNIXWIACKXBO-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.89, ALogP 9.38, HBA 4, HBD 0, PSA 24.94, QED 0.2
Compound (SMILES): CCCC(CCC)=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: GBFDMIBBKBWUGP-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.84, ALogP 8.6, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): CCC(CC)=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: BMTQBVWFOFKLIN-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 518.79, ALogP 7.82, HBA 4, HBD 0, PSA 24.94, QED 0.29
Compound (SMILES): CC(C)=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: BYCPHWVHDJTZNN-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.73, ALogP 7.04, HBA 4, HBD 0, PSA 24.94, QED 0.36
Compound (SMILES): CCC=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: NUYIGFUZGWAKKT-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 490.73, ALogP 7.04, HBA 4, HBD 0, PSA 24.94, QED 0.34
Compound (SMILES): O=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: VHNMUKVZJGCDSZ-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 464.65, ALogP 5.43, HBA 5, HBD 0, PSA 42.01, QED 0.44
Compound (SMILES): C=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: BNBBVJLWLLRDDD-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 462.68, ALogP 6.26, HBA 4, HBD 0, PSA 24.94, QED 0.42
Compound (SMILES): c1cc(OCCN2CCCCCC2)ccc1Cc1ccc(OCCN2CCCCCC2)cc1
InChIKey: IJWCPZKNDHYTTP-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 450.67, ALogP 5.79, HBA 4, HBD 0, PSA 24.94, QED 0.46
Compound (SMILES): CC(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: UUODGPHLMZLCLQ-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.69, ALogP 6.35, HBA 4, HBD 0, PSA 24.94, QED 0.41
Compound (SMILES): CC(C)(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: FTDOJEVPLASPGG-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 478.72, ALogP 6.52, HBA 4, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): CC(O)(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: OQVHKTWBZBCTIC-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 480.69, ALogP 5.45, HBA 5, HBD 1, PSA 45.17, QED 0.49
Compound (SMILES): c1cc(C2(c3ccc(OCCN4CCCCCC4)cc3)CCCCC2)ccc1OCCN1CCCCCC1
InChIKey: WXMDJNLGLHFIPB-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 518.79, ALogP 7.45, HBA 4, HBD 0, PSA 24.94, QED 0.33
Compound (SMILES): COc1ccc(CCNC[C@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: CCADMOBPNSAPBP-KRWDZBQOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 100.93 nM (pChEMBL 7)
Descriptors: MW 303.36, ALogP 1.97, HBA 5, HBD 4, PSA 81.95, QED 0.59
Compound (SMILES): COc1ccc(CCNC[C@@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: CCADMOBPNSAPBP-QGZVFWFLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 1150.8 nM (pChEMBL 5.940000057220459)
Descriptors: MW 303.36, ALogP 1.97, HBA 5, HBD 4, PSA 81.95, QED 0.59
Compound (SMILES): CC[C@H](Cc1ccc(OC)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: SOKRLRQAAJDAGB-BEFAXECRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 35.73 nM (pChEMBL 7.449999809265137)
Descriptors: MW 331.41, ALogP 2.75, HBA 5, HBD 4, PSA 81.95, QED 0.6
Compound (SMILES): CC[C@@H](Cc1ccc(OC)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: SOKRLRQAAJDAGB-KXBFYZLASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 4295.36 nM (pChEMBL 5.369999885559082)
Descriptors: MW 331.41, ALogP 2.75, HBA 5, HBD 4, PSA 81.95, QED 0.6
Compound (SMILES): COc1ccc(C[C@H](NC[C@H](O)c2cc(O)cc(O)c2)C(C)C)cc1
InChIKey: OMZCOLVELYGEEE-PMACEKPBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 29174.27 nM (pChEMBL 4.539999961853027)
Descriptors: MW 345.44, ALogP 3, HBA 5, HBD 4, PSA 81.95, QED 0.59
Compound (SMILES): COc1ccc(C[C@@H](NC[C@H](O)c2cc(O)cc(O)c2)C(C)C)cc1
InChIKey: OMZCOLVELYGEEE-UXHICEINSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 3419.79 nM (pChEMBL 5.46999979019165)
Descriptors: MW 345.44, ALogP 3, HBA 5, HBD 4, PSA 81.95, QED 0.59
Compound (SMILES): CCC[C@H](Cc1ccc(OC)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: HOCMNYATHYZPNH-UZLBHIALSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 250.03 nM (pChEMBL 6.599999904632568)
Descriptors: MW 345.44, ALogP 3.14, HBA 5, HBD 4, PSA 81.95, QED 0.56
Compound (SMILES): CCC[C@@H](Cc1ccc(OC)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: HOCMNYATHYZPNH-JXFKEZNVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 4742.42 nM (pChEMBL 5.320000171661377)
Descriptors: MW 345.44, ALogP 3.14, HBA 5, HBD 4, PSA 81.95, QED 0.56
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ncccc2C1=O
InChIKey: QJYJTTJDFSTQJN-QXMHVHEDSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 263.26, ALogP 2.05, HBA 4, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CO[C@@H]1C[C@@H]2[C@@H](COP(=O)(O)O)[C@@H](C(=O)NCc3ccccc3)[C@@H](c3ccc4ccccc4c3)N2C1
InChIKey: REHOFSAWFKHSIJ-ZFXZZAOISA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 300 seconds followed by substrate addition by UV/Vis spectrophotometric analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 510.53, ALogP 3.64, HBA 5, HBD 3, PSA 108.33, QED 0.4
Compound (SMILES): COC(=O)Nc1nc(-c2ccccc2)c(C)s1
InChIKey: BGGLLMLUCHWGJR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant 5-lipoxygenase (unknown origin) expressed in Escherichia coli BL21(DE3) using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 248.31, ALogP 3.3, HBA 4, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): c1coc(-c2nc3ccccc3o2)c1
InChIKey: OXQATLMDNGJNBH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant 5-lipoxygenase (unknown origin) expressed in Escherichia coli BL21(DE3) using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 185.18, ALogP 3.09, HBA 3, HBD 0, PSA 39.17, QED 0.58
Compound (SMILES): O=C(Nc1ccc(-c2csc(Nc3ccc(O)cc3)n2)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: SIJVIZUYHOJMFH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant 5-lipoxygenase (unknown origin) expressed in Escherichia coli BL21(DE3) using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 445.59, ALogP 6.41, HBA 5, HBD 3, PSA 74.25, QED 0.4
Compound (SMILES): O=c1[nH]c(-c2ccc(Cl)cc2)nc2c(O)cccc12
InChIKey: QWKZXCNQEFMJAM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 272.69, ALogP 2.95, HBA 3, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): c1ccc(-c2ccccc2[C@H]2CCCCc3cncn32)cc1
InChIKey: ZGPBMVZOGXHUMA-HXUWFJFHSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 288.39, ALogP 4.87, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): N#Cc1ccc([C@H]2CCCCc3cncn32)c(F)c1
InChIKey: QIVWARVJVDCWCQ-OAHLLOKOSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 using 11-deoxycortisol as substrate by cell-based assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 255.3, ALogP 3.21, HBA 3, HBD 0, PSA 41.61, QED 0.78
Compound (SMILES): N#Cc1ccc([C@H]2CCCCc3cncn32)c(Cl)c1
InChIKey: PMGYBDAXJPXXFO-OAHLLOKOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 271.75, ALogP 3.72, HBA 3, HBD 0, PSA 41.61, QED 0.79
Compound (SMILES): COc1cc(C#N)ccc1[C@H]1CCCCc2cncn21
InChIKey: JRUHQEXDWYNPOH-OAHLLOKOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIA
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 267.33, ALogP 3.08, HBA 4, HBD 0, PSA 50.84, QED 0.84
Compound (SMILES): COC(=O)[C@]1(c2ccc(C#N)cc2Cl)CCc2cncn21
InChIKey: OYOXKESECMPXNQ-OAHLLOKOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 preincubated for 10 mins followed by protein addition measured after 90 mins by fluorimetric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 301.73, ALogP 2.27, HBA 5, HBD 0, PSA 67.91, QED 0.8
Compound (SMILES): COC(=O)[C@]1(c2ccc(C#N)cc2OC)CCc2cncn21
InChIKey: PXZFVCGILRSHDW-MRXNPFEDSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 297.31, ALogP 1.63, HBA 6, HBD 0, PSA 77.14, QED 0.8
Compound (SMILES): COC(=O)[C@]1(c2ccc(C#N)cc2F)CCc2cncn21
InChIKey: CRLPEWCHUMEPPN-OAHLLOKOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIA
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 285.28, ALogP 1.76, HBA 5, HBD 0, PSA 67.91, QED 0.79
Compound (SMILES): N#Cc1ccc([C@@]2(C(=O)OCc3ccc(F)cc3)CCc3cncn32)c(Cl)c1
InChIKey: KYWLZZYEVYDWMN-OAQYLSRUSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 using 11-deoxycortisol as substrate by cell-based assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 395.82, ALogP 3.98, HBA 5, HBD 0, PSA 67.91, QED 0.63
Compound (SMILES): COc1cc(C#N)ccc1[C@@]1(C(=O)N(C)Cc2ccc(F)cc2)CCc2cncn21
InChIKey: LFTGJUPXDYIBLS-HSZRJFAPSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.45, ALogP 3.25, HBA 5, HBD 0, PSA 71.15, QED 0.65
Compound (SMILES): c1ccc(-c2ccccc2[C@H]2CCc3cncn32)cc1
InChIKey: RTTOXNZAGSRCFE-GOSISDBHSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIA
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 260.34, ALogP 4.09, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Fc1ccc(-c2ccccc2[C@H]2CCc3cncn32)cc1
InChIKey: MJYUFUVTQSRGKQ-GOSISDBHSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 278.33, ALogP 4.22, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(Cl)c1
InChIKey: ANDDLZUJSXKNMN-CYBMUJFWSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 243.7, ALogP 2.94, HBA 3, HBD 0, PSA 41.61, QED 0.77
Compound (SMILES): COc1cc(C#N)ccc1[C@H]1CCc2cncn21
InChIKey: HIXAIFSCQRUDBN-CYBMUJFWSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 239.28, ALogP 2.3, HBA 4, HBD 0, PSA 50.84, QED 0.81
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat recombinant CYP11B1 using 11-deoxycortisol as substrate by cell-based assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): Cc1cc(C#N)ccc1[C@H]1CCc2cncn21
InChIKey: LQBBLIGVEXCCQK-CQSZACIVSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat recombinant CYP11B1 using 11-deoxycortisol as substrate by cell-based assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 223.28, ALogP 2.6, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(Br)c1
InChIKey: FLRGANPHGAPABO-CYBMUJFWSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 288.15, ALogP 3.05, HBA 3, HBD 0, PSA 41.61, QED 0.81
Compound (SMILES): N#Cc1ccc([C@H]2CCCc3cncn32)c(-c2ccccc2)c1
InChIKey: INZQCVVDTIOFTJ-HXUWFJFHSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 299.38, ALogP 4.35, HBA 3, HBD 0, PSA 41.61, QED 0.71
Compound (SMILES): c1ccc(-c2ccccc2[C@H]2CCCc3cncn32)cc1
InChIKey: OBOHLLUZZMDIOB-LJQANCHMSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 274.37, ALogP 4.48, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): N#Cc1ccc([C@H]2CCCc3cncn32)c(F)c1
InChIKey: SENWRDHZQKBEPY-CQSZACIVSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIA
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 241.27, ALogP 2.82, HBA 3, HBD 0, PSA 41.61, QED 0.77
Compound (SMILES): N#Cc1ccc(C2CCCc3cncn32)c(Cl)c1
InChIKey: IQRWMBPYXCHOOI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIA
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 257.72, ALogP 3.33, HBA 3, HBD 0, PSA 41.61, QED 0.79
Compound (SMILES): Cc1cc(C#N)ccc1C1CCCc2cncn21
InChIKey: NHNGXSIFVMMSEN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIA
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 237.31, ALogP 2.99, HBA 3, HBD 0, PSA 41.61, QED 0.76
Compound (SMILES): COc1cc(C#N)ccc1C1CCCc2cncn21
InChIKey: IZBOZBITLCASGX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 253.31, ALogP 2.69, HBA 4, HBD 0, PSA 50.84, QED 0.83
Compound (SMILES): N#Cc1ccc([C@H]2CCCCc3cncn32)c(-c2ccc(F)cc2)c1
InChIKey: WHXOBXASPVNSAM-OAQYLSRUSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat recombinant CYP11B1 using 11-deoxycortisol as substrate by cell-based assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 331.39, ALogP 4.88, HBA 3, HBD 0, PSA 41.61, QED 0.67
Compound (SMILES): Clc1cncc(-c2nc[nH]n2)n1
InChIKey: KOARCKONUFDYQJ-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Binding affinity to C-terminal 6xHis-tagged Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) by ITC assay
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 181.59, ALogP 0.92, HBA 4, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): Clc1cccc(-c2nc[nH]n2)n1
InChIKey: FCSVPEUUDBWASP-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) using oligonucleotide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 180.6, ALogP 1.52, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): c1ccc(-c2nc[nH]n2)nc1
InChIKey: PVMLJDLTWMGZAH-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) using oligonucleotide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 300000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 146.15, ALogP 0.87, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): COc1cccc(-c2nc[nH]n2)n1
InChIKey: DFNBNJOYOBIGOY-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) using oligonucleotide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 130000 nM (pChEMBL 3.890000104904175)
Descriptors: MW 176.18, ALogP 0.88, HBA 4, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): Cc1cccc(-c2nc[nH]n2)n1
InChIKey: FROWTTVEPOUWQS-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) using oligonucleotide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 140000 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 160.18, ALogP 1.18, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): c1cc(-c2nc[nH]n2)nc(C2CCC2)c1
InChIKey: VEFINDQGTANVEQ-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) using oligonucleotide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 200.25, ALogP 2.13, HBA 3, HBD 1, PSA 54.46, QED 0.81
Compound (SMILES): CC(F)(F)c1cccc(-c2nc[nH]n2)n1
InChIKey: VCLPSRPTVOZUSG-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) using oligonucleotide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 210.19, ALogP 1.98, HBA 3, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): FC(F)(F)c1cccc(-c2nc[nH]n2)n1
InChIKey: IAHUJPUVUJTQHQ-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) using oligonucleotide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 214.15, ALogP 1.89, HBA 3, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): FC(F)(F)c1cccc(-c2n[nH]c3cnccc23)n1
InChIKey: YJDDXFFWCXWKKH-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) using oligonucleotide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 264.21, ALogP 3.04, HBA 3, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): OCCNc1cc(-c2n[nH]c3cnccc23)nc(C(F)(F)F)c1
InChIKey: CNTAIQDCYAEVFL-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) using oligonucleotide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 323.28, ALogP 2.44, HBA 5, HBD 3, PSA 86.72, QED 0.69
Compound (SMILES): OCCNc1cc(C(F)(F)F)nc(-c2n[nH]c3cnccc23)n1
InChIKey: BQTPIWGTMSPSKT-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Binding affinity to C-terminal 6xHis-tagged Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) by ITC assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 324.27, ALogP 1.84, HBA 6, HBD 3, PSA 99.61, QED 0.68
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
InChIKey: QTAONPFQLNZKSD-XJABCFGWSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Tankyrase Biochemical Assays: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase 1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus™ (cat. no. 6008289) with 400 nM of NAD for 60 minutes at room temperature. The assay was then stopped with the above assay buffer containing a 0.6 M inhibitor and the following detection components: 0.05 g/mL monoclonal anti-PAR antibody (Trevigen cat. no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat. no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat. no. AS101M). The assay was incubated for 16 hours at room temperature in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM. The tankyrase 2 biochemical assay was performed using the procedure set forth above with respect to tankyrase 1 except that 4 nM 6×HIS-tankyrase 2 (946-1162) and 250 nM NAD were used.
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 443.55, ALogP 5.12, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
InChIKey: QTAONPFQLNZKSD-WEYGHZABSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant 6XHis-tagged TNKS1 (1091 to 1325) (unknown origin) after 60 mins by spectrophotometric analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 443.55, ALogP 5.12, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(C#N)c3)CC2)[C@H]1c1ccccc1
InChIKey: SOHHQHWGZGODEC-YSSFQJQWSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Tankyrase Biochemical Assays: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase 1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus™ (cat. no. 6008289) with 400 nM of NAD for 60 minutes at room temperature. The assay was then stopped with the above assay buffer containing a 0.6 M inhibitor and the following detection components: 0.05 g/mL monoclonal anti-PAR antibody (Trevigen cat. no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat. no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat. no. AS101M). The assay was incubated for 16 hours at room temperature in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM. The tankyrase 2 biochemical assay was performed using the procedure set forth above with respect to tankyrase 1 except that 4 nM 6×HIS-tankyrase 2 (946-1162) and 250 nM NAD were used.
Measurement: IC50 = 6.98 nM (pChEMBL 8.15999984741211)
Descriptors: MW 390.49, ALogP 4.53, HBA 5, HBD 1, PSA 92.24, QED 0.83
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](c3ccc(N)nc3)CC2)[C@H]1c1ccccc1
InChIKey: UJGMIJUNDOEIIP-QSFXBCCZSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant 6XHis-tagged TNKS1 (1091 to 1325) (unknown origin) after 60 mins by spectrophotometric analysis
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 365.48, ALogP 4.66, HBA 4, HBD 1, PSA 68.45, QED 0.86
Compound (SMILES): CC1(C)CC(=O)Nc2cc(NC(=O)c3cc(-c4ccc5nc(N)ncc5c4)ccc3F)ccc21
InChIKey: CPSBEKUNRLHZKJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant 6XHis-tagged TNKS1 (1091 to 1325) (unknown origin) after 60 mins by spectrophotometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 455.49, ALogP 4.89, HBA 5, HBD 3, PSA 110, QED 0.41
Compound (SMILES): CC1(C)OC(=O)N(c2ccc(-c3cnc(N)c(-c4ncccn4)c3)cc2)[C@H]1c1ccccc1
InChIKey: BGDLETKJFQIBLX-QFIPXVFZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 > 85000 nM (pChEMBL 4.071000099182129)
Descriptors: MW 437.5, ALogP 5.26, HBA 6, HBD 1, PSA 94.23, QED 0.47