lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)ncc(Cl)c1=O
InChIKey: KYXRCEMKWXIPFH-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.81, ALogP 1.88, HBA 6, HBD 1, PSA 87.94, QED 0.9
Compound (SMILES): N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)ncc(Br)c1=O
InChIKey: JGXFXMGPAVKVHK-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.26, ALogP 1.99, HBA 6, HBD 1, PSA 87.94, QED 0.84
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)[nH]c1=O
InChIKey: KYXUNUKTHMZSLE-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 325.37, ALogP 0.38, HBA 6, HBD 2, PSA 107.91, QED 0.85
Compound (SMILES): N[C@@H]1CCCN(c2cc(=O)[nH]c(=O)n2Cc2ccccc2Br)C1
InChIKey: RTNHKNRRDBDENT-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 379.26, ALogP 1.27, HBA 5, HBD 2, PSA 84.12, QED 0.84
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2Br)c1=O
InChIKey: ZOZBXLMDTJHPKM-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 393.29, ALogP 1.29, HBA 6, HBD 1, PSA 73.26, QED 0.85
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2Br)c1=O
InChIKey: GZBXRROZKDWTHE-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 411.28, ALogP 1.42, HBA 6, HBD 1, PSA 73.26, QED 0.83
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2Cl)c1=O
InChIKey: GZBQHUMIMKAYHA-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 366.82, ALogP 1.32, HBA 6, HBD 1, PSA 73.26, QED 0.89
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIKey: IWYJYHUNXVAVAA-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to human DPP-4 expressed in human Caco-2 cells using GP-pNA as substrate assessed as inhibition constant
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 357.39, ALogP 0.53, HBA 7, HBD 1, PSA 97.05, QED 0.86
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(Cl)ccc2Cl)c1=O
InChIKey: SIOPCTQIGVRHCI-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 383.28, ALogP 1.83, HBA 6, HBD 1, PSA 73.26, QED 0.88
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@](C)(N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIKey: ODPLRMYULKQCHO-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 371.42, ALogP 0.92, HBA 7, HBD 1, PSA 97.05, QED 0.87
Compound (SMILES): O=C(CCCl)Nc1nnc(CCCl)s1
InChIKey: VNSAFFKZJNYGNW-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 254.14, ALogP 1.89, HBA 4, HBD 1, PSA 54.88, QED 0.82
Compound (SMILES): COc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1
InChIKey: YNUBIFSGGSVUQL-GFOJFJKKSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 229.5 nM (pChEMBL 6.639999866485596)
Descriptors: MW 403.86, ALogP 2.51, HBA 6, HBD 3, PSA 84.08, QED 0.62
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccc4c(c3)OCCO4)c3c(Cl)cccc32)OC[C@H]1O
InChIKey: HOVAATQMRUNHRF-IDZYALCFSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 305.9 nM (pChEMBL 6.510000228881836)
Descriptors: MW 431.87, ALogP 2.27, HBA 7, HBD 3, PSA 93.31, QED 0.59
Compound (SMILES): CSc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1
InChIKey: CJZCJWFKJOGCDB-GFOJFJKKSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 461.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 419.93, ALogP 3.22, HBA 6, HBD 3, PSA 74.85, QED 0.57
Compound (SMILES): CN(C)c1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1
InChIKey: NRGIVIQFEJCODW-FVTFTPSCSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 628.8 nM (pChEMBL 6.199999809265137)
Descriptors: MW 416.9, ALogP 2.56, HBA 6, HBD 3, PSA 78.09, QED 0.61
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)OC[C@H]1O
InChIKey: ZMVJQRPQBABDLO-CWKRKGSWSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 208.6 nM (pChEMBL 6.679999828338623)
Descriptors: MW 413.9, ALogP 3.37, HBA 5, HBD 3, PSA 74.85, QED 0.61
Compound (SMILES): Oc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1
InChIKey: GDOCXHVTFBTYJC-GSEOLPGOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 233.9 nM (pChEMBL 6.630000114440918)
Descriptors: MW 389.83, ALogP 2.2, HBA 6, HBD 4, PSA 95.08, QED 0.55
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Br)cccc32)OC[C@H]1O
InChIKey: GKGHGBKCRQECIK-CWKRKGSWSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 327.3 nM (pChEMBL 6.489999771118164)
Descriptors: MW 458.35, ALogP 3.48, HBA 5, HBD 3, PSA 74.85, QED 0.56
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: NHSSRJOHWVTSGG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 15 mis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 399.42, ALogP 6.08, HBA 3, HBD 1, PSA 50.27, QED 0.57
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(C(F)(F)F)c2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: VSMFCZZEKTVDHM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 15 mis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.41, ALogP 7.09, HBA 3, HBD 1, PSA 50.27, QED 0.41
Compound (SMILES): Fc1cc(-c2ccccc2C(F)(F)F)cc2nc(C3=NOC4(CCCCC4)C3)[nH]c12
InChIKey: HCSUJSYTOOHVBD-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 417.41, ALogP 6.22, HBA 3, HBD 1, PSA 50.27, QED 0.5
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(Cl)c2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: LAMDZOPKOOSIGM-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 433.86, ALogP 6.73, HBA 3, HBD 1, PSA 50.27, QED 0.49
Compound (SMILES): N#Cc1cc(-c2ccccc2C(F)(F)F)cc2nc(C3=NOC4(CCCCC4)C3)[nH]c12
InChIKey: NWJZGZSNAOPVHK-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 424.43, ALogP 5.95, HBA 4, HBD 1, PSA 74.06, QED 0.55
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(Br)c2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: RMBRRONRZLRSRM-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 478.31, ALogP 6.84, HBA 3, HBD 1, PSA 50.27, QED 0.44
Compound (SMILES): Fc1ccccc1-c1cc(C(F)(F)F)c2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: FWMADLQTWXEZMO-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 417.41, ALogP 6.22, HBA 3, HBD 1, PSA 50.27, QED 0.5
Compound (SMILES): FC(F)(F)Oc1ccccc1-c1cc(C(F)(F)F)c2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: YFLDHWVNQDXBDV-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 483.41, ALogP 6.97, HBA 4, HBD 1, PSA 59.5, QED 0.41
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2Cl)cc2nc(C3=NOC4(CCCCC4)C3)[nH]c12
InChIKey: RFGUIBKXEBMLGQ-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 433.86, ALogP 6.73, HBA 3, HBD 1, PSA 50.27, QED 0.49
Compound (SMILES): OCCCc1cc(-c2ccccc2C(F)(F)F)cc2nc(C3=NOC4(CCCCC4)C3)[nH]c12
InChIKey: GAPVJVYIORQQLN-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 457.5, ALogP 6, HBA 4, HBD 2, PSA 70.5, QED 0.49
Compound (SMILES): CCN(Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO.Cl
InChIKey: YBAZMWNWFHDNTH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 426.55, ALogP 3.22, HBA 9, HBD 3, PSA 107.26, QED 0.4
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN(CC(F)F)C(C)(C)CO)ns2)n1.Cl
InChIKey: AMPWFXUQHOPVKZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 462.53, ALogP 3.47, HBA 9, HBD 3, PSA 107.26, QED 0.35
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN(CC(F)(F)F)C(C)(C)CO)ns2)n1.Cl
InChIKey: MVSJDIKQVYOMNC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 480.52, ALogP 3.76, HBA 9, HBD 3, PSA 107.26, QED 0.35
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1.Cl
InChIKey: NUIGNAVUCSIROJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 394.51, ALogP 3.61, HBA 8, HBD 2, PSA 87.03, QED 0.54
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(F)CC3)ns2)n1.Cl
InChIKey: JIZPXQJIYOZVHJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 412.5, ALogP 3.56, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(F)(F)CC3)ns2)n1.Cl
InChIKey: MYGOTJCDKWELSH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 430.49, ALogP 3.86, HBA 8, HBD 2, PSA 87.03, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCCC(F)C3)ns2)n1.Cl
InChIKey: LTCTUPQMQYYCJX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 412.5, ALogP 3.56, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCCC(F)(F)C3)ns2)n1.Cl
InChIKey: HPXPJJPVNPKFAG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 430.49, ALogP 3.86, HBA 8, HBD 2, PSA 87.03, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(C(F)(F)F)CC3)ns2)n1.Cl
InChIKey: KJIKCAHAFXVFLF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 462.51, ALogP 4.4, HBA 8, HBD 2, PSA 87.03, QED 0.46
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCCC3)ns2)n1.Cl
InChIKey: SDIXFDSIWUVXDX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 380.48, ALogP 3.22, HBA 8, HBD 2, PSA 87.03, QED 0.55
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CC[C@H](F)C3)ns2)n1.Cl
InChIKey: RXDDKURWSZJDPB-ZOWNYOTGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 398.47, ALogP 3.17, HBA 8, HBD 2, PSA 87.03, QED 0.54
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CC[C@@H](F)C3)ns2)n1.Cl
InChIKey: RXDDKURWSZJDPB-BTQNPOSSSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 398.47, ALogP 3.17, HBA 8, HBD 2, PSA 87.03, QED 0.54
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(F)(F)C3)ns2)n1.Cl
InChIKey: NFJPXRXPCPLHJV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CC(F)(F)C(F)(F)C3)ns2)n1.Cl
InChIKey: ZPCNGKXIFOTRNL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 452.44, ALogP 3.71, HBA 8, HBD 2, PSA 87.03, QED 0.45
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CC(F)C3)ns2)n1.O=C(O)C(F)(F)F
InChIKey: CQCUVFFLJGJLSK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 384.44, ALogP 2.78, HBA 8, HBD 2, PSA 87.03, QED 0.55
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CC(F)(F)C3)ns2)n1.O=C(O)C(F)(F)F
InChIKey: KLLCOGZYONXSNR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 402.43, ALogP 3.08, HBA 8, HBD 2, PSA 87.03, QED 0.53
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CNCCC(F)(F)F)ns2)n1.Cl
InChIKey: IZQBDZNNSDJCSW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 422.44, ALogP 3.67, HBA 8, HBD 3, PSA 95.82, QED 0.39
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CNCC(F)(F)C(F)(F)F)ns2)n1.Cl
InChIKey: CUKDOTPUNPORPU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 458.42, ALogP 3.92, HBA 8, HBD 3, PSA 95.82, QED 0.36
Compound (SMILES): Cl.[2H]C([2H])(c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCC(F)(F)C1
InChIKey: NFJPXRXPCPLHJV-PWLDLRDISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): CC(=O)c1cc2ccc(OS(=O)(=O)C(F)(F)F)cc2oc1=O
InChIKey: BVGCTTMDFVNRRT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL by competitive inhibition assay in presence of bacterial homogenate
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 336.24, ALogP 2.22, HBA 6, HBD 0, PSA 90.65, QED 0.37
Compound (SMILES): Oc1coccc1=S
InChIKey: PVQRWPNLEMQCSX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of recombinant anthrax lethal factor after 30 mins by fluorescence assay
Measurement: IC50 = 204000 nM (pChEMBL 3.690000057220459)
Descriptors: MW 128.15, ALogP 1.71, HBA 3, HBD 1, PSA 33.37, QED 0.54
Compound (SMILES): Cc1occc(=S)c1O
InChIKey: GKLSXUGPECNEMX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase after 10 mins by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 142.18, ALogP 2.02, HBA 3, HBD 1, PSA 33.37, QED 0.56
Compound (SMILES): Cc1occ(O)c(=O)c1C(=O)O
InChIKey: NFPVFWUVBGEVHR-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 170.12, ALogP 0.35, HBA 4, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): On1ccccc1=S
InChIKey: YBBJKCMMCRQZMA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 127.17, ALogP 1.45, HBA 3, HBD 1, PSA 25.16, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ncccc12)c1ccc(F)cc1
InChIKey: ZPLJVEYEKBDFPG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every mins for 20 min by colorimetric assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 318.33, ALogP 2.88, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4ccoc4)c(O)ccc3c2)c1
InChIKey: JSDSGVSHOBWCCM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]E2 from human placental 17beta-HSD2 after 10 mins by fluid scintillation counting
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 302.33, ALogP 5.18, HBA 3, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4cccnc4)c(O)ccc3c2)c1
InChIKey: AXMKFPDKHLZNID-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from human placental 17beta-HSD1 after 10 mins by fluid scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 313.36, ALogP 4.98, HBA 3, HBD 2, PSA 53.35, QED 0.55
Compound (SMILES): COc1ccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)cn1
InChIKey: LGNVIXULXLACQS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from human placental 17beta-HSD1 after 10 mins by fluid scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 343.38, ALogP 4.99, HBA 4, HBD 2, PSA 62.58, QED 0.55
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4ccncc4)c(O)ccc3c2)c1
InChIKey: LQVXBXGVWKFEJF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]E2 from human placental 17beta-HSD2 after 10 mins by fluid scintillation counting
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 313.36, ALogP 4.98, HBA 3, HBD 2, PSA 53.35, QED 0.55
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4cccc(O)c4)c(O)ccc3c2)c1
InChIKey: UUOAAGDQRNIMNN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from human placental 17beta-HSD1 after 10 mins by fluid scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 328.37, ALogP 5.29, HBA 3, HBD 3, PSA 60.69, QED 0.47
Compound (SMILES): Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChIKey: DMEBSJDKEXDYPF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]E2 from human placental 17beta-HSD2 after 10 mins by fluid scintillation counting
Measurement: IC50 = 1757 nM (pChEMBL 5.75)
Descriptors: MW 327.38, ALogP 5.17, HBA 3, HBD 3, PSA 66.48, QED 0.45
Compound (SMILES): CC(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChIKey: VKZLIDKDUZMGHE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 369.42, ALogP 5.54, HBA 3, HBD 3, PSA 69.56, QED 0.44
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4ccc(N5CCOCC5)cc4)c(O)ccc3c2)c1
InChIKey: WFUGTOKCAAFTSP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.47, ALogP 5.42, HBA 4, HBD 2, PSA 52.93, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChIKey: FRZBNIHVXARHST-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from human placental 17beta-HSD1 after 10 mins by fluid scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 405.48, ALogP 4.96, HBA 4, HBD 3, PSA 86.63, QED 0.45
Compound (SMILES): CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3Cl)N2C1=O
InChIKey: VMUZDXCLODOOOJ-IEBWSBKVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A-mediated hydrolysis of cGMP after 30 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.29, ALogP 4.77, HBA 2, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3Cl)N2C1=O
InChIKey: VMUZDXCLODOOOJ-PKOBYXMFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A-mediated hydrolysis of cGMP after 30 mins by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.29, ALogP 4.77, HBA 2, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2F)n[nH]1
InChIKey: RDRRGPBIENGEQJ-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM of ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 332.32, ALogP 2.49, HBA 7, HBD 3, PSA 104.3, QED 0.66
Compound (SMILES): CC(=O)c1cc2ccc(-c3ccccc3)cc2oc1=O
InChIKey: BISGKKVWADJVCB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL by competitive inhibition assay in presence of bacterial homogenate
Measurement: Ki = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 264.28, ALogP 3.66, HBA 3, HBD 0, PSA 47.28, QED 0.52
Compound (SMILES): CC(=O)c1cc2ccc(-c3ccc(C)cc3)cc2oc1=O
InChIKey: RJZLPTVYFLCCEJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL by competitive inhibition assay in presence of bacterial homogenate
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 278.31, ALogP 3.97, HBA 3, HBD 0, PSA 47.28, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc3cc(C(C)=O)c(=O)oc3c2)cc1
InChIKey: STGODBYFIOGJSX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL by competitive inhibition assay in presence of bacterial homogenate
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 294.31, ALogP 3.67, HBA 4, HBD 0, PSA 56.51, QED 0.55
Compound (SMILES): CC(=O)c1cc2ccc(-c3ccc(O)cc3)cc2oc1=O
InChIKey: ZQKQNWVNRGJPJK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL by competitive inhibition assay in presence of bacterial homogenate
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 280.28, ALogP 3.37, HBA 4, HBD 1, PSA 67.51, QED 0.58
Compound (SMILES): COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1
InChIKey: KWKMYGPZQBMLGC-ZETCQYMHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM of ATP
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 364.77, ALogP 2.71, HBA 8, HBD 3, PSA 113.53, QED 0.61
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2C)n[nH]1
InChIKey: QNBLPUFFJOANGD-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM of ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 328.36, ALogP 2.66, HBA 7, HBD 3, PSA 104.3, QED 0.66
Compound (SMILES): Cc1cc(Nc2nc(O[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1
InChIKey: WZPILCWIFRRMQR-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM of ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 349.76, ALogP 2.97, HBA 7, HBD 2, PSA 101.5, QED 0.73
Compound (SMILES): Cc1cc(Nc2nc(O[C@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1
InChIKey: WZPILCWIFRRMQR-MRVPVSSYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM of ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 349.76, ALogP 2.97, HBA 7, HBD 2, PSA 101.5, QED 0.73
Compound (SMILES): COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1
InChIKey: WMZWKZSZFLNJAR-ZETCQYMHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM of ATP
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 409.22, ALogP 2.82, HBA 8, HBD 3, PSA 113.53, QED 0.57
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1
InChIKey: UNCBWJVKPSYJLA-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM of ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 393.22, ALogP 3.12, HBA 7, HBD 3, PSA 104.3, QED 0.61
Compound (SMILES): C[C@H](Nc1ncc(Cl)c(Nc2cc(N(C)C)[nH]n2)n1)c1ncc(F)cn1
InChIKey: PPLRBMLMJLUEFX-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM of ATP
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 377.82, ALogP 2.76, HBA 8, HBD 3, PSA 107.54, QED 0.6
Compound (SMILES): C[C@H](Nc1ncc(F)c(Nc2cc(N(C)C)[nH]n2)n1)c1ncc(F)cn1
InChIKey: UGAAPUDPSIDFJZ-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM of ATP
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 361.36, ALogP 2.25, HBA 8, HBD 3, PSA 107.54, QED 0.61
Compound (SMILES): Cc1cc(Nc2cc(N3CCOCC3)nc(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1
InChIKey: VQLGDEFHXMDXJG-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM of ATP
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 399.43, ALogP 2.19, HBA 9, HBD 3, PSA 116.77, QED 0.57
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2F)n[nH]1
InChIKey: OEOAIVMRHLLTTR-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM of ATP
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 417.42, ALogP 2.33, HBA 9, HBD 3, PSA 116.77, QED 0.56
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2Cl)n[nH]1
InChIKey: WTMZMIXYYDZHKB-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM of ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 433.88, ALogP 2.84, HBA 9, HBD 3, PSA 116.77, QED 0.54
Compound (SMILES): COc1cc(Nc2cc(N3CCOCC3)nc(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1
InChIKey: QVRNOZLSUAECTA-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM of ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 415.43, ALogP 1.89, HBA 10, HBD 3, PSA 126, QED 0.53
Compound (SMILES): COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2F)n[nH]1
InChIKey: KDEZEJSFZUZWID-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM of ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 433.42, ALogP 2.03, HBA 10, HBD 3, PSA 126, QED 0.51
Compound (SMILES): COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2Cl)n[nH]1
InChIKey: UXPJEUHRPHLFQP-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM of ATP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 449.88, ALogP 2.54, HBA 10, HBD 3, PSA 126, QED 0.49
Compound (SMILES): CCOC(=O)C1CCCCN1C(=O)C(=O)C(C)CC
InChIKey: ZYVJHLXUFUBLKC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of PPIase activity of human FKBP12 expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.34, ALogP 1.55, HBA 4, HBD 0, PSA 63.68, QED 0.56
Compound (SMILES): CCOC(=O)C1CCCCN1S(=O)(=O)Cc1ccccc1
InChIKey: LVCFWVYKKRGZFQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of PPIase activity of human FKBP12 expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 311.4, ALogP 1.93, HBA 4, HBD 0, PSA 63.68, QED 0.78
Compound (SMILES): CCOC(=O)C1CCCCN1S(=O)(=O)c1ccccc1
InChIKey: MSZJBCLQSZKRQD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of PPIase activity of human FKBP12 expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 297.38, ALogP 1.79, HBA 4, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): CCOC(=O)C1CCCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: HUYSKULDZDGZJO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of PPIase activity of human FKBP12 expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.37, ALogP 1.7, HBA 6, HBD 0, PSA 106.82, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C
InChIKey: NPGNOVNWUSPMDP-UTEPHESZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.58, ALogP 2.41, HBA 7, HBD 0, PSA 88.51, QED 0.21
Compound (SMILES): CC1(C)CN(c2nc3ccccc3n2C2CCN(C3(CO)CCCCCCC3)CC2)CCN1
InChIKey: KQDFWEOLSLYTJB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP receptor expressed in CHO-K1 cells after 45 mins
Measurement: Ki > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 453.68, ALogP 4.34, HBA 6, HBD 2, PSA 56.56, QED 0.72
Compound (SMILES): OCC1(N2CCC(n3c(-c4ccc(F)c(Cl)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: VQPNXBFJBVXIBH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP receptor expressed in CHO-K1 cells after 45 mins
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 470.03, ALogP 6.61, HBA 4, HBD 1, PSA 41.29, QED 0.47
Compound (SMILES): OCC1(N2CCC(n3c(-c4ccc(Cl)cc4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: KZTUYUYFDWCBMR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP receptor expressed in CHO-K1 cells after 45 mins
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 452.04, ALogP 6.47, HBA 4, HBD 1, PSA 41.29, QED 0.49
Compound (SMILES): OCC1(N2CCC(n3c(N4CC5CNCC5C4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: MEBYDATXPNEUSM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins
Measurement: Ki = 1.438 nM (pChEMBL 8.84000015258789)
Descriptors: MW 451.66, ALogP 3.8, HBA 6, HBD 2, PSA 56.56, QED 0.74
Compound (SMILES): OCC1(N2CCC(n3c(N4CC5CN(Cc6ccccc6)CC5C4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: ISIVFOIKEDCWTH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP receptor expressed in CHO-K1 cells after 45 mins
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 541.78, ALogP 5.72, HBA 6, HBD 1, PSA 47.77, QED 0.43
Compound (SMILES): COC(=O)C1(N2CCC(n3c(N4CCN(C)CC4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: JEJYQYUPGBHILH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP receptor expressed in CHO-K1 cells after 45 mins
Measurement: Ki > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 467.66, ALogP 4.08, HBA 7, HBD 0, PSA 53.84, QED 0.63
Compound (SMILES): CN1CCN(c2nc3ccccc3n2C2CCN(C3(CO)CCCCCCC3)CC2)CC1
InChIKey: KKZDLJLLJLHPRT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins
Measurement: Ki = 4.29 nM (pChEMBL 8.369999885559082)
Descriptors: MW 439.65, ALogP 3.9, HBA 6, HBD 1, PSA 47.77, QED 0.78
Compound (SMILES): CC1CN(c2nc3ccccc3n2C2CCN(C3(CO)CCCCCCC3)CC2)CCN1
InChIKey: ZFBVHBCZNNALTI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 439.65, ALogP 3.95, HBA 6, HBD 2, PSA 56.56, QED 0.76
Compound (SMILES): OCC1(N2CCC(n3c(-c4ccc(F)c(Cl)c4)nc4ccccc43)CC2)CCCCC1
InChIKey: WCBRBHGUYVHPSC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP receptor expressed in CHO-K1 cells after 45 mins
Measurement: Ki > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 441.98, ALogP 5.83, HBA 4, HBD 1, PSA 41.29, QED 0.55
Compound (SMILES): CN1CCN(c2nc3ccccc3n2C2CCN(C3(C(=O)O)CCCCCCC3)CC2)CC1
InChIKey: CHBDXTWCDXXNIV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP receptor expressed in CHO-K1 cells after 45 mins
Measurement: Ki > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 453.63, ALogP 3.99, HBA 6, HBD 1, PSA 64.84, QED 0.76
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2(CO)CCCCCCC2)CC1
InChIKey: IHTVZEPWUCPDDH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins
Measurement: Ki = 4.29 nM (pChEMBL 8.369999885559082)
Descriptors: MW 357.5, ALogP 3.44, HBA 4, HBD 2, PSA 61.26, QED 0.88
Compound (SMILES): CCN1CC(=O)N2[C@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: PFUKSWGPHRDSII-WIYYLYMNSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A-mediated hydrolysis of cGMP after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.32, ALogP 4.18, HBA 2, HBD 1, PSA 56.41, QED 0.67
Compound (SMILES): COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3cccc4ccccc34)nn2)cc1
InChIKey: LVGFRMIIXODOEQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 562.58, ALogP 6.34, HBA 8, HBD 3, PSA 139.71, QED 0.19
Compound (SMILES): Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3ccc(Cl)c4ccccc34)nn2)cc1
InChIKey: SFPAQPMKUYAZGZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 581.03, ALogP 7.3, HBA 7, HBD 3, PSA 130.48, QED 0.17
Compound (SMILES): Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3cccc4ccccc34)nn2)cc1
InChIKey: XKVWTVIOHRIVIZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 546.58, ALogP 6.64, HBA 7, HBD 3, PSA 130.48, QED 0.19
Compound (SMILES): COc1ccc2nc(NC(=O)CCCn3cc(-c4c(-c5cccc(C)c5)oc5cc(O)c(C(=O)O)cc45)nn3)sc2c1
InChIKey: BEWNGQMBEVZWOA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 583.63, ALogP 6.11, HBA 10, HBD 3, PSA 152.6, QED 0.18
Compound (SMILES): COC(=O)c1cc2c(-c3cn(CCCC(=O)Nc4ccc(Cl)c5ccccc45)nn3)c(-c3ccccc3)oc2cc1O
InChIKey: VIQIQUWPONEFLM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 581.03, ALogP 7.08, HBA 8, HBD 2, PSA 119.48, QED 0.18
Compound (SMILES): COc1cc(CCCOC(=O)C2CCCCN2S(=O)(=O)c2cccc(N)c2)cc(OC)c1OC
InChIKey: XAGPISNWGGUKIZ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of PPIase activity of human FKBP12 expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 492.59, ALogP 3.01, HBA 8, HBD 1, PSA 117.39, QED 0.31
Compound (SMILES): CCC(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccccc1)c1ccccc1
InChIKey: IAJGGCXCYVPYCQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of PPIase activity of human FKBP12 expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.56, ALogP 4.9, HBA 4, HBD 0, PSA 63.68, QED 0.42
Compound (SMILES): CCC(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCc1cc(OC)c(OC)c(OC)c1
InChIKey: UBCICOPKLTVUSO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of PPIase activity of human FKBP12 expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 449.54, ALogP 3.18, HBA 7, HBD 0, PSA 91.37, QED 0.29
Compound (SMILES): COc1cc(CCCOC(=O)C2CCCCN2S(=O)(=O)Cc2ccccc2)cc(OC)c1OC
InChIKey: WUVVOAPMLQTLBJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of PPIase activity of human FKBP12 expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 491.61, ALogP 3.57, HBA 7, HBD 0, PSA 91.37, QED 0.35
Compound (SMILES): COc1cc(CCCOC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc(OC)c1OC
InChIKey: XBIYZGKJCKMSQW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of PPIase activity of human FKBP12 expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 477.58, ALogP 3.43, HBA 7, HBD 0, PSA 91.37, QED 0.38
Compound (SMILES): O=C(OCCCc1cccnc1)C1CCCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: XAAHWACETUTGKH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of PPIase activity of human FKBP12 expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.49, ALogP 2.71, HBA 7, HBD 0, PSA 119.71, QED 0.27
Compound (SMILES): COc1cc(CCCOC(=O)C2CCCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(OC)c1OC
InChIKey: YOGCBRIXGCBQIJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of PPIase activity of human FKBP12 expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 522.58, ALogP 3.34, HBA 9, HBD 0, PSA 134.51, QED 0.19
Compound (SMILES): Nc1cccc(S(=O)(=O)N2CCCCC2C(=O)OCCCc2cccnc2)c1
InChIKey: KIHNEFUZIVKXTN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of PPIase activity of human FKBP12 expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 403.5, ALogP 2.38, HBA 6, HBD 1, PSA 102.59, QED 0.43
Compound (SMILES): CC(C)(O)C(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: CLGRAWDGLMENOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged Jak2 expressed in insect cells using 20 uM ATP
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 526.52, ALogP 3.17, HBA 5, HBD 3, PSA 105.74, QED 0.45
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc(F)ccc1C(F)(F)F
InChIKey: BINXNLWGCFGBLQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged Jak2 expressed in insect cells using 20 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.29, ALogP 3.89, HBA 2, HBD 2, PSA 61.96, QED 0.53
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc(N2CCNCC2)ccc1C(F)(F)F
InChIKey: KSWPVLJUULLKJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged Jak2 expressed in insect cells using 20 uM ATP
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 440.43, ALogP 3.16, HBA 4, HBD 3, PSA 77.23, QED 0.55
Compound (SMILES): CN(C)c1ccc(C(F)(F)F)c(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1
InChIKey: LEYNTKLXQDXVGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged Jak2 expressed in insect cells using 20 uM ATP
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 399.37, ALogP 3.82, HBA 3, HBD 2, PSA 65.2, QED 0.66
Compound (SMILES): O=CN1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: IKLXBNGCTJXQCF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged Jak2 expressed in insect cells using 20 uM ATP
Measurement: IC50 = 1444 nM (pChEMBL 5.840000152587891)
Descriptors: MW 468.44, ALogP 3.03, HBA 4, HBD 2, PSA 85.51, QED 0.46
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc(N2CCOCC2)ccc1C(F)(F)F
InChIKey: DPLZZZQSNRTCJY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged Jak2 expressed in insect cells using 20 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.41, ALogP 3.59, HBA 4, HBD 2, PSA 74.43, QED 0.61