lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](Oc1ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccccc5)C5CC5)cc34)cc1)C2
InChIKey: IYBGHBZUXSMOKI-UDOCAPFCSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 506.65, ALogP 6.12, HBA 4, HBD 2, PSA 70.25, QED 0.32
Compound (SMILES): O=CN1[C@@H]2CC[C@H]1C[C@@H](Oc1ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccsc5)C5CCC5)cc34)cc1)C2
InChIKey: LZDFYIUMEZAQLX-WBFMPTLQSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 540.69, ALogP 6.09, HBA 5, HBD 2, PSA 87.32, QED 0.26
Compound (SMILES): CC(C)CC(NC(=O)c1ccc2[nH]nc(-c3ccc(O[C@H]4C[C@H]5CC[C@@H](C4)N5C=O)cc3)c2c1)c1ccccn1
InChIKey: XTULNCWAJUYUIA-PNTNLKMUSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.66, ALogP 5.67, HBA 5, HBD 2, PSA 100.21, QED 0.27
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc2[nH]nc(-c3ccc(N4CC5CCC(C4)O5)cc3)c2c1
InChIKey: NFYUYUYGKIFATR-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 529.69, ALogP 4.36, HBA 6, HBD 2, PSA 82.72, QED 0.49
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: LZKFDPIUYGTKHZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 529.69, ALogP 4.36, HBA 6, HBD 2, PSA 82.72, QED 0.49
Compound (SMILES): O=C(N[C@H](c1ccccc1F)C1CC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: AFPQNJFINOFINI-BSYJTBJZSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 496.59, ALogP 5.62, HBA 4, HBD 2, PSA 70.25, QED 0.36
Compound (SMILES): O=C(N[C@@H](c1ccccc1F)C1CC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: AFPQNJFINOFINI-BTOOTBGFSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 496.59, ALogP 5.62, HBA 4, HBD 2, PSA 70.25, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1)c1ccccc1Cl
InChIKey: KFENBNGSHOHELN-BSYJTBJZSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 515.06, ALogP 6.38, HBA 4, HBD 2, PSA 70.25, QED 0.31
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: PMDUMOUXISSZED-BSYJTBJZSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 479.58, ALogP 4.87, HBA 5, HBD 2, PSA 83.14, QED 0.41
Compound (SMILES): O=C(N[C@@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: PMDUMOUXISSZED-BTOOTBGFSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.58, ALogP 4.87, HBA 5, HBD 2, PSA 83.14, QED 0.41
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: JQONSQMAQRQLRF-KBSXYSMTSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 507.64, ALogP 5.65, HBA 5, HBD 2, PSA 83.14, QED 0.35
Compound (SMILES): O=C(N[C@@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: JQONSQMAQRQLRF-NZAOONQGSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 507.64, ALogP 5.65, HBA 5, HBD 2, PSA 83.14, QED 0.35
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4C5CCCC4COC5)cc3)c2c1
InChIKey: RSRVBDNEVACROR-TVTFQUIASA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 521.67, ALogP 6.04, HBA 5, HBD 2, PSA 83.14, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1)c1ccccc1Cl
InChIKey: OVVFKSFUGSXQRF-BOSRLCDASA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 529.08, ALogP 6.5, HBA 4, HBD 3, PSA 81.25, QED 0.27
Compound (SMILES): O=C(N[C@H](c1ccccc1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: IJLJKUAGUGROTM-IALVYGIMSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 492.62, ALogP 5.6, HBA 4, HBD 3, PSA 81.25, QED 0.33
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: DUKJABPGWUISRC-BOSRLCDASA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 493.61, ALogP 5, HBA 5, HBD 3, PSA 94.14, QED 0.35
Compound (SMILES): O=C(N[C@@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: DUKJABPGWUISRC-SBZVUBOMSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 493.61, ALogP 5, HBA 5, HBD 3, PSA 94.14, QED 0.35
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: VTWYCQYMWJLMTC-WBXFWKJNSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 521.67, ALogP 5.78, HBA 5, HBD 3, PSA 94.14, QED 0.3
Compound (SMILES): O=C(N[C@@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: VTWYCQYMWJLMTC-AKOVUPKNSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 521.67, ALogP 5.78, HBA 5, HBD 3, PSA 94.14, QED 0.3
Compound (SMILES): O=C(N[C@H](c1ncccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: UVHDAKLRGJSVKQ-MOMDTQCHSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 522.65, ALogP 5.17, HBA 6, HBD 3, PSA 107.03, QED 0.32
Compound (SMILES): O=C(N[C@@H](c1ncccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: UVHDAKLRGJSVKQ-NDIVSWGXSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 522.65, ALogP 5.17, HBA 6, HBD 3, PSA 107.03, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1
InChIKey: XRBFZYFJBUZBIE-MOMDTQCHSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 509.65, ALogP 5.63, HBA 5, HBD 3, PSA 94.14, QED 0.3
Compound (SMILES): CC(C)C[C@@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1
InChIKey: XRBFZYFJBUZBIE-NDIVSWGXSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 509.65, ALogP 5.63, HBA 5, HBD 3, PSA 94.14, QED 0.3
Compound (SMILES): O=C(N[C@H](CC1CC1)c1ccccn1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: GJGMLBSXNZXSBX-NDIVSWGXSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 507.64, ALogP 5.39, HBA 5, HBD 3, PSA 94.14, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CCC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1
InChIKey: GBAHUNGQGRGJAX-QRQMUESOSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 523.68, ALogP 6.02, HBA 5, HBD 3, PSA 94.14, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5COC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1
InChIKey: CHAZIKNZOXHZJA-CWHUZLPRSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 525.65, ALogP 4.87, HBA 6, HBD 3, PSA 103.37, QED 0.32
Compound (SMILES): O=C(N[C@@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5COC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: TWPZRFZCHZSVKG-XQOXSZQVSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 537.66, ALogP 5.01, HBA 6, HBD 3, PSA 103.37, QED 0.32
Compound (SMILES): CC(C)(O)CNc1cc(NC2CCCCC2)nn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: DUEKAYNFYBLGOY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin) using p38 MAPK as substrate by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 462.6, ALogP 4.22, HBA 7, HBD 4, PSA 103.58, QED 0.4
Compound (SMILES): CC(C)CNc1nc(-c2cccc3ncccc23)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: MDYKTGNHXNTATG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human TTK
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 476.58, ALogP 5.57, HBA 6, HBD 2, PSA 84.21, QED 0.32
Compound (SMILES): CC(C)N1CCC(N(C)C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3sc(C(=O)O)cc32)C1
InChIKey: RYYUKEJROBXCFE-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate BK) (HCV)
UniProt: P26663
Assay: Inhibition of HCV genotype 1b BK NS5B expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 507.7, ALogP 6.06, HBA 5, HBD 1, PSA 65.78, QED 0.42
Compound (SMILES): CC(C)N1CC[C@@H](N2CCn3c(c(C4CCCCC4)c4sc(C(=O)O)cc43)-c3ccccc3C2)C1
InChIKey: JYUHMSQBLWDSTO-JOCHJYFZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate BK) (HCV)
UniProt: P26663
Assay: Inhibition of HCV genotype 1b BK NS5B expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 491.7, ALogP 6.41, HBA 5, HBD 1, PSA 48.71, QED 0.46
Compound (SMILES): CC(C)CNCc1c(C(=O)O)sc2c(C3CCCCC3)c(-c3ccccc3)n(CC(=O)N(C)C3CCN(C(C)C)C3)c12
InChIKey: DBAWVRYWKTVMEZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate BK) (HCV)
UniProt: P26663
Assay: Inhibition of HCV genotype 1b BK NS5B expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 592.85, ALogP 6.8, HBA 6, HBD 2, PSA 77.81, QED 0.26
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1Cc1ccncc1
InChIKey: LXADAVBNVFYEBW-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB14
Assay: Inhibition of human KCNK13 transfected in HEK293 cells by QPatch assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 292.3, ALogP 2.11, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1ccncc1
InChIKey: METATGUBLXSXLL-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB14
Assay: Inhibition of human KCNK13 transfected in HEK293 cells
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 334.34, ALogP 2.49, HBA 7, HBD 1, PSA 98.73, QED 0.62
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: RZZZQERCJNXUSH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 362.39, ALogP 2.92, HBA 7, HBD 2, PSA 111.86, QED 0.58
Compound (SMILES): COc1cc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc(OC)c1OC
InChIKey: ILVNNMOVPPCHLU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 6643 nM (pChEMBL 5.179999828338623)
Descriptors: MW 424.42, ALogP 2.33, HBA 10, HBD 2, PSA 139.55, QED 0.46
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccccc1Cl
InChIKey: WFXICEVOMNRSBI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 2732 nM (pChEMBL 5.559999942779541)
Descriptors: MW 368.78, ALogP 2.96, HBA 7, HBD 2, PSA 111.86, QED 0.57
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ncco3)C[C@H]2CS1
InChIKey: ITDPHYUDGLCWQU-VAHXTSCQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) assessed as fluorescence polarization by cell free assay
Measurement: IC50 = 74900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 351.38, ALogP 2.99, HBA 6, HBD 1, PSA 73.64, QED 0.9
Compound (SMILES): Cc1coc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1
InChIKey: UAFMDFJKXYVYRS-IXBGWNDUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) assessed as fluorescence polarization by cell free assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 365.41, ALogP 3.3, HBA 6, HBD 1, PSA 73.64, QED 0.88
Compound (SMILES): Cc1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1
InChIKey: APXCHRRPLFZFMP-IXBGWNDUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) assessed as fluorescence polarization by cell free assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 365.41, ALogP 3.3, HBA 6, HBD 1, PSA 73.64, QED 0.88
Compound (SMILES): Cn1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1
InChIKey: JYDYMWJEZLKIBS-CXMBCZLWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) assessed as fluorescence polarization by cell free assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 364.42, ALogP 2.73, HBA 6, HBD 1, PSA 65.43, QED 0.89
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cn[nH]c3)C[C@H]2CS1
InChIKey: KLYAOLDBWRAAEM-JJMVLAAESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 350.39, ALogP 2.72, HBA 5, HBD 2, PSA 76.29, QED 0.87
Compound (SMILES): COC[C@H]1C[C@H]2[C@@H](C)SC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIKey: VWZBYKQRKVQAQK-QBTOZTBISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.41, ALogP 2.66, HBA 5, HBD 1, PSA 56.84, QED 0.92
Compound (SMILES): Cc1coc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1
InChIKey: OAFBAMRSEZLVDJ-CKMNQQOVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell free assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 379.43, ALogP 3.68, HBA 6, HBD 1, PSA 73.64, QED 0.86
Compound (SMILES): Cc1cc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1
InChIKey: HVEVDFRWOQHAPJ-CKMNQQOVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell free assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 379.43, ALogP 3.68, HBA 6, HBD 1, PSA 73.64, QED 0.86
Compound (SMILES): C[C@H]1SC(N)=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cnn(C)c3)C[C@@H]12
InChIKey: AWKVMOUMPQXDPO-NPQNXCPHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell free assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.45, ALogP 3.12, HBA 6, HBD 1, PSA 65.43, QED 0.87
Compound (SMILES): Cc1coc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1
InChIKey: LKLYLZSFUBTUBW-KDQZPGIASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell free assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 397.42, ALogP 3.63, HBA 6, HBD 1, PSA 73.64, QED 0.86
Compound (SMILES): Cc1cc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1
InChIKey: JIAYOIBUKDISBO-IYPIGGPWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell free assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.42, ALogP 3.63, HBA 6, HBD 1, PSA 73.64, QED 0.86
Compound (SMILES): Cn1cc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1
InChIKey: ZIBHVERILBHVJF-AAJLLMFJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 396.44, ALogP 3.07, HBA 6, HBD 1, PSA 65.43, QED 0.87
Compound (SMILES): CC(CC(=O)N(C)O)CP(=O)(O)O
InChIKey: ACPXIHKQSXLCRP-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of recombinant Mycobacterium tuberculosis Dxr expressed in Escherichia coli BL21 CodonPlus (DE3)-RIL cells using DOXP as substrate assessed as NADPH oxidation by spectrophotometric analysis
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 211.15, ALogP 0.04, HBA 3, HBD 3, PSA 98.07, QED 0.35
Compound (SMILES): CN(O)C(=O)CC(CCc1ccccc1)CP(=O)([O-])O.[Na+]
InChIKey: WIDHWCMTCJUPKN-UHFFFAOYSA-M
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of recombinant Mycobacterium tuberculosis Dxr expressed in Escherichia coli BL21 CodonPlus (DE3)-RIL cells using DOXP as substrate assessed as NADPH oxidation by spectrophotometric analysis
Measurement: IC50 = 31390 nM (pChEMBL 4.5)
Descriptors: MW 301.28, ALogP 1.65, HBA 3, HBD 3, PSA 98.07, QED 0.4
Compound (SMILES): CN(O)C(=O)CC(CCCc1ccccc1)CP(=O)([O-])O.[Na+]
InChIKey: SKLVVZOBVXUPRZ-UHFFFAOYSA-M
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of recombinant Mycobacterium tuberculosis Dxr expressed in Escherichia coli BL21 CodonPlus (DE3)-RIL cells using DOXP as substrate assessed as NADPH oxidation by spectrophotometric analysis
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 315.31, ALogP 2.04, HBA 3, HBD 3, PSA 98.07, QED 0.39
Compound (SMILES): CN(O)C(=O)CC(CCCCc1ccccc1)CP(=O)([O-])O.[Na+]
InChIKey: HUHJYKXSWOPTLT-UHFFFAOYSA-M
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of recombinant Mycobacterium tuberculosis Dxr expressed in Escherichia coli BL21 CodonPlus (DE3)-RIL cells using DOXP as substrate assessed as NADPH oxidation by spectrophotometric analysis
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 329.33, ALogP 2.43, HBA 3, HBD 3, PSA 98.07, QED 0.28
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccccc3)oc12
InChIKey: RWKCNXGHHHVDGY-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 362.38, ALogP 4.64, HBA 5, HBD 0, PSA 57.9, QED 0.5
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccccc3F)oc12
InChIKey: VOOIQLGTGQEVNL-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 380.37, ALogP 4.78, HBA 5, HBD 0, PSA 57.9, QED 0.48
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(F)c3)oc12
InChIKey: LQGDNWFXAHWZQN-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 380.37, ALogP 4.78, HBA 5, HBD 0, PSA 57.9, QED 0.48
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cc(Cl)ccc3OC)cc2C)ccn1
InChIKey: UZLFOZNZUIWDDS-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of human DDR2 expressed in HEK293 cells assessed as reduction in collagen-2-induced DDR2 phosphorylation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 454.91, ALogP 4.53, HBA 5, HBD 3, PSA 101.58, QED 0.49
Compound (SMILES): Cn1cc(C(F)(F)F)cc(NC(=O)NCc2ccc(Oc3ccnc4c3CNC(=O)N4)cc2)c1=O
InChIKey: GYDTXXYKYJHFIL-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of human DDR2 expressed in HEK293 cells assessed as reduction in collagen-2-induced DDR2 phosphorylation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 488.43, ALogP 3.55, HBA 6, HBD 4, PSA 126.38, QED 0.44
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cc(C(F)(F)F)ccc3OC3CCNCC3)cc2)ccn1
InChIKey: PMDBXVNOFKOWHG-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of human DDR2 expressed in HEK293 cells assessed as reduction in collagen-2-induced DDR2 phosphorylation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 543.55, ALogP 4.7, HBA 6, HBD 4, PSA 113.61, QED 0.33
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc(CNC(=O)Nc3cc(C)c(Cl)cc3OCCN(C)C)cc2C)ccn1
InChIKey: MEZJAJUCIVBWKG-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of human DDR2 expressed in HEK293 cells assessed as reduction in collagen-2-induced DDR2 phosphorylation
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 526.04, ALogP 5.36, HBA 6, HBD 3, PSA 104.82, QED 0.33
Compound (SMILES): CO[C@@H]1CC(=O)[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: ZENVSCKOBKOTSJ-RTFSNDOKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 overexpressed in microsomal fraction of HEK293 cells using [3H]-cortisol as substrate by scintillation proximity assay in presence of NAD+
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 378.55, ALogP 3.58, HBA 4, HBD 2, PSA 66.76, QED 0.73
Compound (SMILES): CO[C@@H]1CC(=O)[C@]2(C)[C@@H]1[C@H](OC(C)=O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: CTERVLHXMOVKJM-YLXWABNASA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 overexpressed in microsomal fraction of HEK293 cells using [3H]-cortisol as substrate by scintillation proximity assay in presence of NAD+
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 420.59, ALogP 4.15, HBA 5, HBD 1, PSA 72.83, QED 0.68
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)C(=O)C[C@@H](O)[C@@H]12
InChIKey: LUZLPULOHLRSON-AXEWUURISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in microsomal fraction of HEK293 cells assessed as formation of [3H]-cortisol from [3H]-cortisone by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 406.56, ALogP 3.5, HBA 5, HBD 2, PSA 83.83, QED 0.65
Compound (SMILES): CCCCC[C@H](O[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O
InChIKey: UDEJSRNTKLJXPT-HQUGCNLOSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Induction of p53-dependent growth suppression of human LNZTA3 cells after 72 hrs by MTT assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 534.51, ALogP 0.72, HBA 12, HBD 8, PSA 214.44, QED 0.18
Compound (SMILES): CCCCC[C@H](O[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1OC(C)=O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O
InChIKey: RUWRWSMREJGOBH-YIENMFSPSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Induction of p53-dependent growth suppression of human LNZTA3 cells after 72 hrs by MTT assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 576.55, ALogP 1.29, HBA 13, HBD 7, PSA 220.51, QED 0.13
Compound (SMILES): O=C(N[C@H](CO)CCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1
InChIKey: OUQJUFKBCBSNPA-AWEZNQCLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 DE3 assessed as reduction in 5-LO product formation pre-incubated for 10 mins by RP-HPLC method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 388.42, ALogP 1.49, HBA 6, HBD 6, PSA 139.12, QED 0.28
Compound (SMILES): COc1cccc(C(=O)NCCCC[C@@H](CO)NC(=O)c2cccc(O)c2)c1O
InChIKey: BTGNPOJMAWDQPI-HNNXBMFYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 DE3 assessed as reduction in 5-LO product formation pre-incubated for 10 mins by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 1.8, HBA 6, HBD 5, PSA 128.12, QED 0.39
Compound (SMILES): COc1cccc(C(=O)N[C@H](CO)CCCCNC(=O)c2cccc(OC)c2O)c1
InChIKey: ICLRIKGYADWERB-INIZCTEOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 DE3 assessed as reduction in 5-LO product formation pre-incubated for 10 mins by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.47, ALogP 2.1, HBA 6, HBD 4, PSA 117.12, QED 0.42
Compound (SMILES): CCN(CC)Cc1cn(CC(=O)O)c2ccccc12
InChIKey: XIJNLLZHJZHOEX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as substrate incubated for 1 min measured for 4 mins by spectrophotometry
Measurement: IC50 = 30140 nM (pChEMBL 4.519999980926514)
Descriptors: MW 260.34, ALogP 2.57, HBA 3, HBD 1, PSA 45.47, QED 0.87
Compound (SMILES): Cc1c(CN(C)C)c2ccccc2n1CC(=O)O
InChIKey: LBZYKTQWDSGTNB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as substrate incubated for 1 min measured for 4 mins by spectrophotometry
Measurement: IC50 = 42160 nM (pChEMBL 4.380000114440918)
Descriptors: MW 246.31, ALogP 2.1, HBA 3, HBD 1, PSA 45.47, QED 0.9
Compound (SMILES): O=C(O)Cn1cc(N2CCCC2)c2ccccc21
InChIKey: GSLQYJHUTZOQEG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as substrate incubated for 1 min measured for 4 mins by spectrophotometry
Measurement: IC50 = 46480 nM (pChEMBL 4.329999923706055)
Descriptors: MW 244.29, ALogP 2.33, HBA 3, HBD 1, PSA 45.47, QED 0.9
Compound (SMILES): O=C(O)Cn1cc(N2CCOCC2)c2ccccc21
InChIKey: BZHPIXXXMFIULY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as substrate incubated for 1 min measured for 4 mins by spectrophotometry
Measurement: IC50 = 34520 nM (pChEMBL 4.460000038146973)
Descriptors: MW 260.29, ALogP 1.56, HBA 4, HBD 1, PSA 54.7, QED 0.91
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CCC2
InChIKey: GVLJHJVOVQMKLI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5RJP0
Assay: Inhibition of Wistar rat kidney aldehyde reductase using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 215.25, ALogP 2.21, HBA 2, HBD 1, PSA 42.23, QED 0.83
Compound (SMILES): O=C(O)Cn1c2ccccc2c2nn3c(nc4ccccc43)nc21
InChIKey: FAGPFLAWTBAEEE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as substrate incubated for 1 min measured for 4 mins by spectrophotometry
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 317.31, ALogP 2.47, HBA 6, HBD 1, PSA 85.31, QED 0.54
Compound (SMILES): O=C(O)Cn1c2ccccc2c2cn[nH]c(=O)c21
InChIKey: VAAXLPNACMITIK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as substrate incubated for 1 min measured for 4 mins by spectrophotometry
Measurement: IC50 = 11460 nM (pChEMBL 4.940000057220459)
Descriptors: MW 243.22, ALogP 0.96, HBA 4, HBD 2, PSA 87.98, QED 0.7
Compound (SMILES): CC(C)Sc1nnc2c3ccccc3n(CC(=O)O)c2n1
InChIKey: KSZPGPSZOXPZTA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5RJP0
Assay: Inhibition of Wistar rat kidney aldehyde reductase using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.36, ALogP 2.56, HBA 6, HBD 1, PSA 80.9, QED 0.75
Compound (SMILES): O=C(O)Cn1c2ccccc2c2nnc(Sc3ccccc3F)nc21
InChIKey: NIYAZDNHBFAEIA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as substrate incubated for 1 min measured for 4 mins by spectrophotometry
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 354.37, ALogP 3.35, HBA 6, HBD 1, PSA 80.9, QED 0.61
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nnc3c4ccccc4n(CC(=O)O)c3n2)c(C)c1
InChIKey: WALRYUOHQYMQNZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as substrate incubated for 1 min measured for 4 mins by spectrophotometry
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 435.51, ALogP 3.72, HBA 7, HBD 2, PSA 110, QED 0.44
Compound (SMILES): CCCNC(=O)CSc1nnc2c3cc(C)ccc3n(CC(=O)O)c2n1
InChIKey: WTAKWVADHPJMJG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5RJP0
Assay: Inhibition of Wistar rat kidney aldehyde reductase using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 19560 nM (pChEMBL 4.710000038146973)
Descriptors: MW 373.44, ALogP 1.99, HBA 7, HBD 2, PSA 110, QED 0.61
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(F)cc3)oc12
InChIKey: DBTQQYLAROUPHO-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 380.37, ALogP 4.78, HBA 5, HBD 0, PSA 57.9, QED 0.48
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccccc3Cl)oc12
InChIKey: PMJMPNKCZAXICI-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 396.83, ALogP 5.29, HBA 5, HBD 0, PSA 57.9, QED 0.44
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(Cl)c3)oc12
InChIKey: XNUGGJDCCIQSKY-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 396.83, ALogP 5.29, HBA 5, HBD 0, PSA 57.9, QED 0.44
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(Cl)cc3)oc12
InChIKey: XABLPODUNDALCF-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 396.83, ALogP 5.29, HBA 5, HBD 0, PSA 57.9, QED 0.44
Compound (SMILES): COc1ccccc1-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1
InChIKey: YSYCPHWLOREMEA-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 392.41, ALogP 4.65, HBA 6, HBD 0, PSA 67.13, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(OC)c4c(OC)ccc(OC)c4c3o2)cc1
InChIKey: KUFABZUNUBSUDC-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 392.41, ALogP 4.65, HBA 6, HBD 0, PSA 67.13, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(OC)c4c(OC)ccc(OC)c4c3o2)cc1OC
InChIKey: XTSZVIGKMHUMIC-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 422.43, ALogP 4.66, HBA 7, HBD 0, PSA 76.36, QED 0.42
Compound (SMILES): COc1cc(-c2cc(=O)c3cc(OC)c4c(OC)ccc(OC)c4c3o2)cc(OC)c1OC
InChIKey: BMZCCFRPPMUBRY-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 452.46, ALogP 4.66, HBA 8, HBD 0, PSA 85.59, QED 0.37
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(OCc4ccccc4)cc3)oc12
InChIKey: IMQYKQIOGUZSFO-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 771.4 nM (pChEMBL 6.110000133514404)
Descriptors: MW 468.51, ALogP 6.22, HBA 6, HBD 0, PSA 67.13, QED 0.26
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)oc12
InChIKey: YBTBEMHDHHHNOI-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 574.63, ALogP 7.8, HBA 7, HBD 0, PSA 76.36, QED 0.15
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(O)cc3)oc12
InChIKey: BVZTXZGUHKPRHH-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 642.9 nM (pChEMBL 6.190000057220459)
Descriptors: MW 378.38, ALogP 4.34, HBA 6, HBD 1, PSA 78.13, QED 0.53
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccccc3O)oc12
InChIKey: GYUVFRWZBPGSOR-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 378.38, ALogP 4.34, HBA 6, HBD 1, PSA 78.13, QED 0.53
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(O)c(-c3ccccc3)oc12
InChIKey: HXJOOLUGRMJHGB-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 378.38, ALogP 4.34, HBA 6, HBD 1, PSA 78.13, QED 0.53
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(O)c(-c3ccccc3F)oc12
InChIKey: WEQFKBQMQGWWGD-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 396.37, ALogP 4.48, HBA 6, HBD 1, PSA 78.13, QED 0.51
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(O)c(-c3cccc(F)c3)oc12
InChIKey: SSIDQDVBCZTSQS-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 396.37, ALogP 4.48, HBA 6, HBD 1, PSA 78.13, QED 0.51
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(O)c(-c3ccc(F)cc3)oc12
InChIKey: TULVIJZXPNFPDU-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 396.37, ALogP 4.48, HBA 6, HBD 1, PSA 78.13, QED 0.51
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(O)c(-c3ccccc3Cl)oc12
InChIKey: FXBXEEWGGDGUOZ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 412.83, ALogP 5, HBA 6, HBD 1, PSA 78.13, QED 0.48
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(O)c(-c3cccc(Cl)c3)oc12
InChIKey: RIUIWQAAZHXLDR-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 412.83, ALogP 5, HBA 6, HBD 1, PSA 78.13, QED 0.48
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(O)c(-c3ccc(Cl)cc3)oc12
InChIKey: AXFINLVJAUOKRP-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.83, ALogP 5, HBA 6, HBD 1, PSA 78.13, QED 0.48
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(OCCOC(=O)CN)c(-c3cccc(F)c3)oc12.Cl
InChIKey: GIKGPVHTMMMBLO-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 497.48, ALogP 3.66, HBA 9, HBD 1, PSA 119.45, QED 0.21
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(OCCOC(=O)[C@H](C)N)c(-c3cccc(F)c3)oc12.Cl
InChIKey: KXSRHQSMQOIIRG-UQKRIMTDSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 98.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 511.5, ALogP 4.05, HBA 9, HBD 1, PSA 119.45, QED 0.2