lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)Nc1nnn[nH]1
InChIKey: DEFYZGCPPXOTTL-OAQYLSRUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 471.53, ALogP 3.21, HBA 9, HBD 2, PSA 145.07, QED 0.56
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9 using ULight MBP peptide as substrate incubated for 1 hr in presence of ATP by TR-FRET based LANCE assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): CCOC(=O)c1csc([C@@H](NC(=O)c2csc([C@@H](NC(=O)c3csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n3)C(C)C)n2)C(C)C)n1
InChIKey: CHRNOULDYAIFGT-VABKMULXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human wild type P-gp expressed in BacMam virus infected human HeLa cells assessed as calcein-AM accumulation after 10 mins by flow cytometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 692.93, ALogP 6.71, HBA 12, HBD 3, PSA 161.5, QED 0.17
Compound (SMILES): COc1cc(C(=O)N[C@H](c2nc(C(=O)Nc3ccccc3C(=O)c3ccccc3)cs2)C(C)C)cc(OC)c1OC
InChIKey: VUSXKXGCZNKQFS-SANMLTNESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human wild type P-gp expressed in BacMam virus infected human HeLa cells assessed as calcein-AM accumulation after 10 mins by flow cytometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 573.67, ALogP 5.78, HBA 8, HBD 2, PSA 115.85, QED 0.22
Compound (SMILES): COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
InChIKey: JZGFZITYBNEDHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 6.01, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: RDOXAQMJPJCGHT-IVTYSHCBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1,25(OH)2D3 from GST-fused human VDR-LBD expressed in Escherichia coli BL21
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 518.78, ALogP 6.73, HBA 3, HBD 3, PSA 60.69, QED 0.29
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: RDOXAQMJPJCGHT-KWTDDKNMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of human VDR expressed in HEK293 cells cotransfected with mouse VDRE, Tk-Sppx3-LUC reporter plasmid measured after 24 hrs by luciferase reporter assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 518.78, ALogP 6.73, HBA 3, HBD 3, PSA 60.69, QED 0.29
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@H](O)CC45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: UFJLHOSCLNTAFF-BNRYCDLCSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of human VDR expressed in HEK293 cells cotransfected with mouse VDRE, Tk-Sppx3-LUC reporter plasmid measured after 24 hrs by luciferase reporter assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 532.81, ALogP 7.12, HBA 3, HBD 3, PSA 60.69, QED 0.26
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@@H](O)CC45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: UFJLHOSCLNTAFF-NWNPMFOZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of human VDR expressed in HEK293 cells cotransfected with mouse VDRE, Tk-Sppx3-LUC reporter plasmid measured after 24 hrs by luciferase reporter assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 532.81, ALogP 7.12, HBA 3, HBD 3, PSA 60.69, QED 0.26
Compound (SMILES): O=C1/C(=C/c2cn(CC3CCCCC3)c3ccccc23)Oc2cc(O)cc(O)c21
InChIKey: UZLBYIOAULCPEQ-YVNNLAQVSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of ABCC2 (unknown origin) expressed in MDCK2 cells assessed as inhibition of calcein-AM efflux measured after 30 mins in presence of ABCB1 inhibitor GF120918 and ABCC1 inhibitor MK-571 by flow cytometry
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 389.45, ALogP 5.25, HBA 5, HBD 2, PSA 71.69, QED 0.6
Compound (SMILES): O=C1/C(=C/c2cn(Cc3cccc(Br)c3)c3ccccc23)Oc2cc(O)cc(O)c21
InChIKey: XWBBJOPVEPACOL-AFPJDJCSSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of ABCC2 (unknown origin) expressed in MDCK2 cells assessed as inhibition of calcein-AM efflux measured after 30 mins in presence of ABCB1 inhibitor GF120918 and ABCC1 inhibitor MK-571 by flow cytometry
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 462.3, ALogP 5.48, HBA 5, HBD 2, PSA 71.69, QED 0.4
Compound (SMILES): CCCCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: WGHODTZLEHKXQC-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of neuraminidase H275Y mutant in oseltamivir-resistant Influenza A virus (A/WSN/1933(H1N1)) infected in allantoic fluid of embryonated chicken egg using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition by fluorometric assay
Measurement: IC50 = 1443 nM (pChEMBL 5.840000152587891)
Descriptors: MW 376.43, ALogP 2.68, HBA 5, HBD 3, PSA 110.88, QED 0.4
Compound (SMILES): CCCCCCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: ZYPMMXMURLBCLR-IPMKNSEASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of neuraminidase H275Y mutant in oseltamivir-resistant Influenza A virus (A/WSN/1933(H1N1)) infected in allantoic fluid of embryonated chicken egg using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition by fluorometric assay
Measurement: IC50 = 1719 nM (pChEMBL 5.760000228881836)
Descriptors: MW 404.49, ALogP 3.46, HBA 5, HBD 3, PSA 110.88, QED 0.34
Compound (SMILES): CCC(CC)O[C@@H]1C=C(P(=O)(O)OCCCc2ccccc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: GYZOWTMQIKRUKH-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of neuraminidase H275Y mutant in oseltamivir-resistant Influenza A virus (A/WSN/1933(H1N1)) infected in allantoic fluid of embryonated chicken egg using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition by fluorometric assay
Measurement: IC50 = 1283 nM (pChEMBL 5.889999866485596)
Descriptors: MW 438.51, ALogP 3.51, HBA 5, HBD 3, PSA 110.88, QED 0.36
Compound (SMILES): CCCCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=N)N)C1
InChIKey: CWYCSXCPQBWPFU-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of neuraminidase H275Y mutant in oseltamivir-resistant Influenza A virus (A/WSN/1933(H1N1)) infected in allantoic fluid of embryonated chicken egg using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition by fluorometric assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.48, ALogP 2.21, HBA 5, HBD 5, PSA 146.76, QED 0.15
Compound (SMILES): CCCCCCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=N)N)C1
InChIKey: PRKYXODIZZEVEQ-IPMKNSEASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of neuraminidase H275Y mutant in oseltamivir-resistant Influenza A virus (A/WSN/1933(H1N1)) infected in allantoic fluid of embryonated chicken egg using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition by fluorometric assay
Measurement: IC50 = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 446.53, ALogP 2.99, HBA 5, HBD 5, PSA 146.76, QED 0.13
Compound (SMILES): CCC(CC)O[C@@H]1C=C(P(=O)(O)OCCCc2ccccc2)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: LFXHMJHEJHADCV-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of neuraminidase H275Y mutant in oseltamivir-resistant Influenza A virus (A/WSN/1933(H1N1)) infected in allantoic fluid of embryonated chicken egg using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition by fluorometric assay
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 480.55, ALogP 3.04, HBA 5, HBD 5, PSA 146.76, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: AXFCKENUDNTMRB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR L858R mutant (unknown origin) using poly-GT peptide as substrate after 1 hr by Transcreener assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 641.7, ALogP 5.33, HBA 10, HBD 1, PSA 109.08, QED 0.19
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: WQROZMCEHXFGBY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR L858R mutant (unknown origin) using poly-GT peptide as substrate after 1 hr by Transcreener assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 654.74, ALogP 5.24, HBA 10, HBD 1, PSA 103.09, QED 0.19
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccoc5)c4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: PDVPMUDAAPKQBR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR L858R mutant (unknown origin) using poly-GT peptide as substrate after 1 hr by Transcreener assay
Measurement: IC50 = 2895 nM (pChEMBL 5.539999961853027)
Descriptors: MW 633.7, ALogP 6.34, HBA 9, HBD 1, PSA 112.36, QED 0.16
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5cnn(C)c5)c4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: PLLKNTADWFHSNK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR L858R mutant (unknown origin) using poly-GT peptide as substrate after 1 hr by Transcreener assay
Measurement: IC50 = 1969 nM (pChEMBL 5.710000038146973)
Descriptors: MW 647.73, ALogP 5.48, HBA 10, HBD 1, PSA 117.04, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5cnn(C)c5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: LPCWRKLTAPXZDQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR L858R mutant (unknown origin) using poly-GT peptide as substrate after 1 hr by Transcreener assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 660.77, ALogP 5.39, HBA 10, HBD 1, PSA 111.05, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccoc5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: VYGZVRWOGVFSLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR L858R mutant (unknown origin) using poly-GT peptide as substrate after 1 hr by Transcreener assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 646.74, ALogP 6.25, HBA 9, HBD 1, PSA 106.37, QED 0.16
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccsc5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: DOTUMOAINSRLGC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR L858R mutant (unknown origin) using poly-GT peptide as substrate after 1 hr by Transcreener assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 662.81, ALogP 6.72, HBA 9, HBD 1, PSA 93.23, QED 0.15
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(-c5ccsc5)ccc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: JGBFZYXPJYFPPR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR L858R mutant (unknown origin) using poly-GT peptide as substrate after 1 hr by Transcreener assay
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 680.8, ALogP 6.86, HBA 9, HBD 1, PSA 93.23, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccc(-c5cnn(C)c5)cc4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: DCZPJWOVYXWMRG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR L858R mutant (unknown origin) using poly-GT peptide as substrate after 1 hr by Transcreener assay
Measurement: IC50 = 7538 nM (pChEMBL 5.119999885559082)
Descriptors: MW 660.77, ALogP 5.39, HBA 10, HBD 1, PSA 111.05, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccc(-c5ccsc5)cc4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: OYZHDWUFYBWZDO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR L858R mutant (unknown origin) using poly-GT peptide as substrate after 1 hr by Transcreener assay
Measurement: IC50 = 1849 nM (pChEMBL 5.730000019073486)
Descriptors: MW 662.81, ALogP 6.72, HBA 9, HBD 1, PSA 93.23, QED 0.15
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5cccs5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: JZHLJSQRMBQYME-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR L858R mutant (unknown origin) using poly-GT peptide as substrate after 1 hr by Transcreener assay
Measurement: IC50 = 1157 nM (pChEMBL 5.940000057220459)
Descriptors: MW 662.81, ALogP 6.72, HBA 9, HBD 1, PSA 93.23, QED 0.15
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccco5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: PEFYXLPKRGWTPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR L858R mutant (unknown origin) using poly-GT peptide as substrate after 1 hr by Transcreener assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 646.74, ALogP 6.25, HBA 9, HBD 1, PSA 106.37, QED 0.16
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(c2ccccc2)CN(C)CC3)ncc1Cl
InChIKey: IMLPTVNOQPZHSM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 513.05, ALogP 5.6, HBA 6, HBD 3, PSA 82.18, QED 0.31
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CN(C)CC3)ncc1Cl
InChIKey: UNVJKMKVJXWKNX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.97, ALogP 4.57, HBA 6, HBD 3, PSA 82.18, QED 0.53
Compound (SMILES): CCCCC1CN(C)CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc21
InChIKey: HSCXFZRWWNVICY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 493.06, ALogP 5.74, HBA 6, HBD 3, PSA 82.18, QED 0.37
Compound (SMILES): C=C1CNCCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc21
InChIKey: GCVRKWYNRILXKN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 434.93, ALogP 4.14, HBA 6, HBD 4, PSA 90.97, QED 0.48
Compound (SMILES): C=C1CN(C)CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc21
InChIKey: AEKJPCHGTMQXDQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 448.96, ALogP 4.48, HBA 6, HBD 3, PSA 82.18, QED 0.53
Compound (SMILES): C/C=C1\CN(C)CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc21
InChIKey: HVQXOMBEMKJVOC-AYSLTRBKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 462.99, ALogP 4.87, HBA 6, HBD 3, PSA 82.18, QED 0.5
Compound (SMILES): C/C=C1/CN(C)CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc21
InChIKey: HVQXOMBEMKJVOC-XRVIQIRUSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 462.99, ALogP 4.87, HBA 6, HBD 3, PSA 82.18, QED 0.5
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)CCCCC3)ncc1Cl
InChIKey: DUETYWKLKOISFN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 509.05, ALogP 5.19, HBA 7, HBD 3, PSA 91.41, QED 0.42
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)CCCC3)ncc1Cl
InChIKey: ICYMRJXTNSDJCF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 495.03, ALogP 4.8, HBA 7, HBD 3, PSA 91.41, QED 0.45
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CNCC3)ncc1Cl
InChIKey: AKBLFCHEFXTDBF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 436.95, ALogP 4.23, HBA 6, HBD 4, PSA 90.97, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CN(CC(=O)N(C)C)CC3)ncc1Cl
InChIKey: XYJHFAIWNWCPJD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 522.05, ALogP 4.03, HBA 7, HBD 3, PSA 102.49, QED 0.43
Compound (SMILES): CCC(=O)N1CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2C(C)C1
InChIKey: ABKGHWKSGAOXGR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.01, ALogP 4.88, HBA 6, HBD 3, PSA 99.25, QED 0.45
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CN(C(C)=O)CC3)ncc1Cl
InChIKey: IBUOCLLDDGZTCA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 478.98, ALogP 4.48, HBA 6, HBD 3, PSA 99.25, QED 0.5
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CN(C)CC3)nc(F)c1Cl
InChIKey: NLZAKZWWRVMKRS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.96, ALogP 4.71, HBA 6, HBD 3, PSA 82.18, QED 0.47
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CN(C)CC3)nc(NC)c1Cl
InChIKey: PLUUPGPFDIGTEC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.02, ALogP 4.61, HBA 7, HBD 4, PSA 94.21, QED 0.41
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CN(C)CC3)nc(N2CCOCC2)c1Cl
InChIKey: LFHOAVLOFVEZTR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 536.08, ALogP 4.4, HBA 8, HBD 3, PSA 94.65, QED 0.43
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CN(C)CC3)nc2sccc12
InChIKey: KOPLHNDWAXNZKX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.62, ALogP 5.13, HBA 7, HBD 3, PSA 82.18, QED 0.37
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CN(C)CC3)nc2cccnc12
InChIKey: LVQKLELAYGRVMD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.58, ALogP 4.46, HBA 7, HBD 3, PSA 95.07, QED 0.4
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CN(C)CC3)nc2ccccc12
InChIKey: PGQZDWLCMKBNIC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.59, ALogP 5.07, HBA 6, HBD 3, PSA 82.18, QED 0.38
Compound (SMILES): CC1CN(C)CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)N4CCOCC4)n3)cc21
InChIKey: WKAIRPWODAMCTC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.04, ALogP 4.68, HBA 7, HBD 2, PSA 82.62, QED 0.52
Compound (SMILES): CC1CN(C)CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc21
InChIKey: RMBJAPLSOZTGDA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 500.07, ALogP 5.39, HBA 7, HBD 2, PSA 87.22, QED 0.47
Compound (SMILES): CC1CN(C)CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C4CC4)n3)cc21
InChIKey: DWSUPVLNYBTFKY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 498.05, ALogP 5.14, HBA 7, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CN(C)CC3)ncc1Cl
InChIKey: LEJSTVMXRPKNQA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 487.03, ALogP 4.12, HBA 7, HBD 3, PSA 99.25, QED 0.48
Compound (SMILES): CC1CN(C)CCc2ccc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)cc21
InChIKey: PYYVZOAOTZMECL-RYNLLAOWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 452.99, ALogP 3.55, HBA 6, HBD 3, PSA 96.17, QED 0.6
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)nc3oc2=O)c1
InChIKey: FDHUCQKHMHMPAC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of constitutively active MEK1 S218E,S222E mutant (unknown origin) assessed as MAP kinase 2/Erk2-mediated FAM-Erktide phosphorylation using MAP kinase 2/Erk2 as substrate preincubated for 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 446.49, ALogP 2.02, HBA 7, HBD 2, PSA 130.84, QED 0.59
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)n1
InChIKey: ZMROFNUQQNWVMM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of constitutively active MEK1 S218E,S222E mutant (unknown origin) assessed as MAP kinase 2/Erk2-mediated FAM-Erktide phosphorylation using MAP kinase 2/Erk2 as substrate preincubated for 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 446.49, ALogP 2.02, HBA 7, HBD 2, PSA 130.84, QED 0.55
Compound (SMILES): CNS(=O)(=O)Nc1cc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)ccn1
InChIKey: GLVLHQQZXXQWEI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of constitutively active MEK1 S218E,S222E mutant (unknown origin) assessed as MAP kinase 2/Erk2-mediated FAM-Erktide phosphorylation using MAP kinase 2/Erk2 as substrate preincubated for 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 446.49, ALogP 2.02, HBA 7, HBD 2, PSA 130.84, QED 0.55
Compound (SMILES): CNS(=O)(=O)Nc1cncc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: NOZUCNQJIWADAC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of constitutively active MEK1 S218E,S222E mutant (unknown origin) assessed as MAP kinase 2/Erk2-mediated FAM-Erktide phosphorylation using MAP kinase 2/Erk2 as substrate preincubated for 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.49, ALogP 2.02, HBA 7, HBD 2, PSA 130.84, QED 0.55
Compound (SMILES): CNS(=O)(=O)Nc1ccnc(Cc2c(C)c3cc(C)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: MGQRMXXEZZEACZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of constitutively active MEK1 S218E,S222E mutant (unknown origin) assessed as MAP kinase 2/Erk2-mediated FAM-Erktide phosphorylation using MAP kinase 2/Erk2 as substrate preincubated for 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 460.51, ALogP 2.33, HBA 7, HBD 2, PSA 130.84, QED 0.54
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ccccc4)cc3oc2=O)c1F
InChIKey: FXNBBQANCQCLGY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of constitutively active MEK1 S218E,S222E mutant (unknown origin) assessed as MAP kinase 2/Erk2-mediated FAM-Erktide phosphorylation using MAP kinase 2/Erk2 as substrate preincubated for 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 469.49, ALogP 3.89, HBA 6, HBD 2, PSA 110.53, QED 0.4
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ccccn4)cc3oc2=O)c1F
InChIKey: GETITGUMUDFBSL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of constitutively active MEK1 S218E,S222E mutant (unknown origin) assessed as MAP kinase 2/Erk2-mediated FAM-Erktide phosphorylation using MAP kinase 2/Erk2 as substrate preincubated for 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 470.48, ALogP 3.29, HBA 7, HBD 2, PSA 123.42, QED 0.4
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4cnccn4)cc3oc2=O)c1F
InChIKey: KZZVDCJDNUXICL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of constitutively active MEK1 S218E,S222E mutant (unknown origin) assessed as MAP kinase 2/Erk2-mediated FAM-Erktide phosphorylation using MAP kinase 2/Erk2 as substrate preincubated for 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of constitutively active MEK1 S218E,S222E mutant (unknown origin) assessed as MAP kinase 2/Erk2-mediated FAM-Erktide phosphorylation using MAP kinase 2/Erk2 as substrate preincubated for 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Nc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1
InChIKey: AHVPJUFHNLJJBB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of constitutively active MEK1 S218E,S222E mutant (unknown origin) assessed as MAP kinase 2/Erk2-mediated FAM-Erktide phosphorylation using MAP kinase 2/Erk2 as substrate preincubated for 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.48, ALogP 3.3, HBA 8, HBD 3, PSA 135.45, QED 0.36
Compound (SMILES): CN[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O)C(C)C
InChIKey: QNWHLBSNWDAJMZ-HBMCJLEFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung somatic ACE using FAPGG substrate
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 477.5, ALogP 1.53, HBA 5, HBD 6, PSA 147.99, QED 0.27
Compound (SMILES): CN[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O)C(C)C
InChIKey: AFAFFSSNAUKMNO-HBMCJLEFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE C-terminal domain using Cbz-Phe-His-Leu-OH substrate
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 493.5, ALogP 1.23, HBA 6, HBD 7, PSA 168.22, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O
InChIKey: YIIMJDHGEFYSBL-GAZPGATBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE N-terminal domain using Cbz-Phe-His-Leu-OH substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 485.52, ALogP 1.64, HBA 5, HBD 6, PSA 165.06, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O
InChIKey: PRQZJBRLTLSRGU-YWQVJIEVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE C-terminal domain using Cbz-Phe-His-Leu-OH substrate
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 519.54, ALogP 1.83, HBA 5, HBD 6, PSA 165.06, QED 0.23
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(CC(N)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: RYOODXLRWUTRMB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at an N-terminal 6xHis-GST-tag human RORc-LBD assessed as inhibition of recruitment of the SRC1 co-activator peptide after 3 hrs by time-resolved FRET assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 450.6, ALogP 4.37, HBA 3, HBD 1, PSA 80.47, QED 0.5
Compound (SMILES): CC(C)CN(Cc1ccc(-c2cccc(CC(N)=O)c2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: IJIAVFTWJAFUFD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at an N-terminal 6xHis-GST-tag human RORc-LBD assessed as inhibition of recruitment of the SRC1 co-activator peptide after 3 hrs by time-resolved FRET assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.6, ALogP 4.37, HBA 3, HBD 1, PSA 80.47, QED 0.5
Compound (SMILES): N[C@H]1CC[C@H](Nc2ccc3ncc(-c4cnc(Nc5ncccc5F)nc4)n3n2)CC1
InChIKey: BBQRBXPCOFYEMM-SHTZXODSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 419.47, ALogP 3.15, HBA 9, HBD 3, PSA 118.94, QED 0.45
Compound (SMILES): Clc1ccc2c(NCCNC34CC5CC(CC(C5)C3)C4)ccnc2c1
InChIKey: AQECUSJOTVBGPK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AchE by Ellman's reagent based spectrophotometric analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.91, ALogP 4.86, HBA 3, HBD 2, PSA 36.95, QED 0.75
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCCNCCCNc3ccnc4cc(Cl)ccc34)CC[C@@H]12
InChIKey: WZCJJUQUFAXPLI-AFBSPGJWSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: Ki = 5670 nM (pChEMBL 5.25)
Descriptors: MW 738.41, ALogP 8.37, HBA 9, HBD 2, PSA 115.85, QED 0.12
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCCN(C)CCCNc3ccnc4cc(Cl)ccc34)CC[C@@H]12
InChIKey: NTEOJNIDVAHEEA-KLLJIMMESA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 752.44, ALogP 8.71, HBA 9, HBD 1, PSA 107.06, QED 0.12
Compound (SMILES): COc1cc(/C=C/C(=O)NCCn2c(C(F)(F)F)cc3ccccc32)cc(OC)c1OC
InChIKey: WUYOECAJFJFUFC-CMDGGOBGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor (unknown origin)
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 448.44, ALogP 4.52, HBA 5, HBD 1, PSA 61.72, QED 0.52
Compound (SMILES): CCOc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: ORQXBDDCEOOMQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 332.37, ALogP 3.06, HBA 6, HBD 2, PSA 102.6, QED 0.6
Compound (SMILES): CN(C)CCOc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: OOKQFYPMRWKVRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 375.44, ALogP 2.6, HBA 7, HBD 2, PSA 105.84, QED 0.53
Compound (SMILES): CCN(CC)CCOc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: AHFVIIAVAVUYKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 403.49, ALogP 3.38, HBA 7, HBD 2, PSA 105.84, QED 0.46
Compound (SMILES): CN(C)CCCOc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: FCQWHYNQCKOSRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 389.46, ALogP 2.99, HBA 7, HBD 2, PSA 105.84, QED 0.47
Compound (SMILES): CCN(CC)CCCOc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: VXHZPRIZADWWCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 417.52, ALogP 3.77, HBA 7, HBD 2, PSA 105.84, QED 0.4
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: ILVKLFOUGPBUMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 374.45, ALogP 2.64, HBA 7, HBD 3, PSA 108.64, QED 0.48
Compound (SMILES): CCN(CC)CCNc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: UYOVRFLWHXLTBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 402.51, ALogP 3.42, HBA 7, HBD 3, PSA 108.64, QED 0.41
Compound (SMILES): CN(C)CCCNc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: OQMBYFPSIKELDN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.48, ALogP 3.03, HBA 7, HBD 3, PSA 108.64, QED 0.42
Compound (SMILES): CCN(CC)CCCNc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: OAFRMXFROSZIEC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 416.53, ALogP 3.81, HBA 7, HBD 3, PSA 108.64, QED 0.36
Compound (SMILES): CN(C)CCN(C)c1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: GAXARIICIJOJOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 388.48, ALogP 2.66, HBA 7, HBD 2, PSA 99.85, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(OCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RFBNCSCKKPMRAN-WUJQGWQASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 854.97, ALogP -3.73, HBA 16, HBD 13, PSA 374.42, QED 0.02
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)C(N)=O
InChIKey: BNCUONHDNJHYQU-BXETYFKASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 811.9, ALogP -3.87, HBA 15, HBD 13, PSA 359.4, QED 0.03
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1)C(N)=O
InChIKey: BNCUONHDNJHYQU-ZHNJQXOLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 811.9, ALogP -3.87, HBA 15, HBD 13, PSA 359.4, QED 0.03
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](COCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)C(N)=O
InChIKey: TUWFEWCOJOCTPR-UGEVMRFOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes
Measurement: Ki = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 841.92, ALogP -3.89, HBA 16, HBD 13, PSA 368.63, QED 0.03
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1)C(N)=O
InChIKey: MZNMFJGGDGWUEZ-WJVBQHSPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 918.02, ALogP -2.29, HBA 16, HBD 13, PSA 368.63, QED 0.02
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)c1cnc2ccccc2n1
InChIKey: UADJVJWTYUDZLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Agonist activity at Wistar rat brain 5HT1A receptor assessed as inhibition of firing rate of dorsal raphe nucleus by electrophysiological analysis
Measurement: IC50 = 1683 nM (pChEMBL 5.769999980926514)
Descriptors: MW 361.45, ALogP 2.18, HBA 5, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): O=C(NCCN1CC=C(c2ccccc2)CC1)c1cnc2ccccc2n1
InChIKey: RZLIHUHVJPMTTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Agonist activity at Wistar rat brain 5HT1A receptor assessed as inhibition of firing rate of dorsal raphe nucleus by electrophysiological analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 358.45, ALogP 3.15, HBA 4, HBD 1, PSA 58.12, QED 0.76
Compound (SMILES): O=C(NCCN1CCN(c2cc(F)cc(F)c2)CC1)c1cnc2ccccc2n1
InChIKey: ACOGYNPKOWYKEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Agonist activity at Wistar rat brain 5HT1A receptor assessed as inhibition of firing rate of dorsal raphe nucleus by electrophysiological analysis
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 397.43, ALogP 2.46, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): O=C(NCCN1CC=C(c2cc(F)cc(F)c2)CC1)c1cnc2ccccc2n1
InChIKey: ANPCJRRUWSZGAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Agonist activity at Wistar rat brain 5HT1A receptor assessed as inhibition of firing rate of dorsal raphe nucleus by electrophysiological analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 394.43, ALogP 3.43, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): Cc1cc(C)cc(N2CCN(CCNC(=O)c3cnc4ccccc4n3)CC2)c1
InChIKey: QRQDRRFEPQKDRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Agonist activity at Wistar rat brain 5HT1A receptor assessed as inhibition of firing rate of dorsal raphe nucleus by electrophysiological analysis
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 389.5, ALogP 2.8, HBA 5, HBD 1, PSA 61.36, QED 0.73
Compound (SMILES): Cc1cc(C)cc(C2=CCN(CCNC(=O)c3cnc4ccccc4n3)CC2)c1
InChIKey: WWRNBRQXALOFCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Agonist activity at Wistar rat brain 5HT1A receptor assessed as inhibition of firing rate of dorsal raphe nucleus by electrophysiological analysis
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 386.5, ALogP 3.77, HBA 4, HBD 1, PSA 58.12, QED 0.73
Compound (SMILES): C[C@H]1CN(CCOC(=O)[C@H]2Cc3ccc(O)cc3CN2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: RMVLYZKVDFJSCC-FIMBPPNMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from mu opioid receptor (unknown origin) expressed in CHO cells membranes
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 424.54, ALogP 2.96, HBA 6, HBD 3, PSA 82.03, QED 0.64
Compound (SMILES): C[C@H]1CN(CCCOC(=O)[C@H]2Cc3ccc(O)cc3CN2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: SCCAFBMPWRFHRT-GJECAEJISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat mu-opioid receptor in expressed in rat C6 cell membranes after 1 hr
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 438.57, ALogP 3.35, HBA 6, HBD 3, PSA 82.03, QED 0.47
Compound (SMILES): CCOC(=O)C(CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)OC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIKey: HPYASOWAVYTFJW-XTNINKNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from mu opioid receptor (unknown origin) expressed in CHO cells membranes
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 496.6, ALogP 2.89, HBA 8, HBD 3, PSA 108.33, QED 0.5
Compound (SMILES): CC1CN(CCCc2ccccc2)C2C[C@H](NCC3CC3)CC1(c1cccc(O)c1)C2
InChIKey: IIUGSDSXFCBDCZ-NXMUZTMKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human cloned delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTP[gammaS] binding
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.63, ALogP 5.14, HBA 3, HBD 2, PSA 35.5, QED 0.62
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIKey: AJYHHWYDOWTOKZ-HZPDHXFCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human cloned mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]-GTP[gammaS] binding
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 412.33, ALogP 2.49, HBA 6, HBD 2, PSA 74.69, QED 0.74