lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CO)cc1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: DASSXHRGQPGMQP-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of phosphorylation of full-length myc-tagged human EphB4 overexpressed in mouse embryonic fibroblasts after 90 mins by sandwich ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 347.38, ALogP 2.06, HBA 6, HBD 3, PSA 120.05, QED 0.52
Compound (SMILES): NC(=O)c1c(N)n(-c2cccc(O)c2)c2nc3ccccc3nc12
InChIKey: WZMDHRTURUZPDL-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 319.32, ALogP 1.96, HBA 6, HBD 3, PSA 120.05, QED 0.52
Compound (SMILES): Cc1ccc(O)cc1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: ZHMCGBRGDVCXLS-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Binding affinity to EphA3 (unknown origin) by surface plasmon resonance
Measurement: Kd = 8.58 nM (pChEMBL 8.069999694824219)
Descriptors: MW 333.35, ALogP 2.27, HBA 6, HBD 3, PSA 120.05, QED 0.52
Compound (SMILES): NC(=O)c1c(N)n(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2nc3ccccc3nc12
InChIKey: SEFCQYJFWUNMIM-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of phosphorylation of full-length myc-tagged human EphB4 overexpressed in mouse embryonic fibroblasts after 90 mins by sandwich ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.45, ALogP 4.53, HBA 6, HBD 3, PSA 128.92, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: PWUCAOOPWHJDPV-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of phosphorylation of full-length myc-tagged human EphB4 overexpressed in mouse embryonic fibroblasts after 90 mins by sandwich ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 504.47, ALogP 4.83, HBA 6, HBD 3, PSA 128.92, QED 0.32
Compound (SMILES): NC(=O)c1c(N)n(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2F)c2nc3ccccc3nc12
InChIKey: HTDKSCVGBSIHQY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of phosphorylation of full-length myc-tagged human EphB4 overexpressed in mouse embryonic fibroblasts after 90 mins by sandwich ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 508.44, ALogP 4.67, HBA 6, HBD 3, PSA 128.92, QED 0.3
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(-n4c(N)c(C(N)=O)c5nc6ccccc6nc54)c3)cc(C(F)(F)F)c2)cn1
InChIKey: SQMGZJRRBWQYGJ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of phosphorylation of full-length myc-tagged human EphB4 overexpressed in mouse embryonic fibroblasts after 90 mins by sandwich ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 584.56, ALogP 5.33, HBA 8, HBD 3, PSA 146.74, QED 0.25
Compound (SMILES): NC(=O)c1c(N)n(-c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c2nc3ccccc3nc12
InChIKey: WCBZRASNLTVWDT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of phosphorylation of full-length myc-tagged human EphB4 overexpressed in mouse embryonic fibroblasts after 90 mins by sandwich ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.45, ALogP 4.53, HBA 6, HBD 3, PSA 128.92, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: YZDRWQWIIDNXGA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of phosphorylation of full-length myc-tagged human EphB4 overexpressed in mouse embryonic fibroblasts after 90 mins by sandwich ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 504.47, ALogP 4.83, HBA 6, HBD 3, PSA 128.92, QED 0.32
Compound (SMILES): NC(=O)c1c(N)n(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2F)c2nc3ccccc3nc12
InChIKey: BKTPVMHDDWZFJE-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of phosphorylation of full-length myc-tagged human EphB4 overexpressed in mouse embryonic fibroblasts after 90 mins by sandwich ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 508.44, ALogP 4.67, HBA 6, HBD 3, PSA 128.92, QED 0.3
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(-n4c(N)c(C(N)=O)c5nc6ccccc6nc54)c3)cc(C(F)(F)F)c2)cn1
InChIKey: JARLPBGMQYGJMW-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of phosphorylation of full-length myc-tagged human EphB4 overexpressed in mouse embryonic fibroblasts after 90 mins by sandwich ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 584.56, ALogP 5.33, HBA 8, HBD 3, PSA 146.74, QED 0.25
Compound (SMILES): NC(=O)c1c(N)n(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2nc3ccccc3nc12
InChIKey: RQXYLZHJULSWPX-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Binding affinity to EphA3 (unknown origin) by surface plasmon resonance
Measurement: Kd = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 505.46, ALogP 4.92, HBA 6, HBD 4, PSA 140.95, QED 0.27
Compound (SMILES): NC(=O)c1c(N)n(-c2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)c2nc3ccccc3nc12
InChIKey: SHGLHCPGLQRHSU-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of phosphorylation of full-length myc-tagged human EphB4 overexpressed in mouse embryonic fibroblasts after 90 mins by sandwich ELISA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 521.53, ALogP 5.08, HBA 6, HBD 4, PSA 123.88, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)csc23)CC1
InChIKey: HIBMZHKRZUIVRE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells preincubated for 5 hrs followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 488.64, ALogP 4.57, HBA 8, HBD 1, PSA 101.49, QED 0.57
Compound (SMILES): CN(c1ncnc2c(-c3ccc(S(C)(=O)=O)cc3)csc12)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: BCTBEGQOLMHQIT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 24 hrs by CRE-luciferase assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 502.66, ALogP 4.6, HBA 8, HBD 0, PSA 92.7, QED 0.51
Compound (SMILES): CCc1cnc(N2CCC(N(C)c3ncnc4c(-c5ccc(S(C)(=O)=O)cc5)csc34)CC2)nc1
InChIKey: JFGWCHIYEXQLJW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 24 hrs by CRE-luciferase assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 508.67, ALogP 4.22, HBA 9, HBD 0, PSA 92.18, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)csc23)CC1
InChIKey: YTMZMSRAKAJSGL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 24 hrs by CRE-luciferase assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 489.62, ALogP 4.54, HBA 8, HBD 0, PSA 98.69, QED 0.53
Compound (SMILES): CCc1cnc(N2CCC(Oc3ncnc4c(-c5ccc(S(C)(=O)=O)cc5)csc34)CC2)nc1
InChIKey: JQJKHAKETYLWAA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 24 hrs by CRE-luciferase assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 495.63, ALogP 4.16, HBA 9, HBD 0, PSA 98.17, QED 0.39
Compound (SMILES): CC(C)OC(=O)N1CCC(N(C)c2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)csc23)CC1
InChIKey: ZRUBUGWQCLUALV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 24 hrs by CRE-luciferase assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 488.64, ALogP 4.21, HBA 8, HBD 0, PSA 92.7, QED 0.53
Compound (SMILES): CN(c1ncnc2c(-c3ccc(S(C)(=O)=O)cc3)csc12)C1CCN(C(=O)C2CC2)CC1
InChIKey: PIEBXQFMLGGJQI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 24 hrs by CRE-luciferase assay
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 470.62, ALogP 3.6, HBA 7, HBD 0, PSA 83.47, QED 0.57
Compound (SMILES): CC(C)C(=O)N1CCC(N(C)c2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)csc23)CC1
InChIKey: KXLBJYXGUNIUHH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 24 hrs by CRE-luciferase assay
Measurement: EC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 472.64, ALogP 3.85, HBA 7, HBD 0, PSA 83.47, QED 0.56
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(N(C)c2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)csc23)CC1
InChIKey: QPIJIAQFHTWJOG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 24 hrs by CRE-luciferase assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 508.69, ALogP 3.4, HBA 8, HBD 0, PSA 100.54, QED 0.5
Compound (SMILES): CN(c1ncnc2c(-c3ccc(S(C)(=O)=O)cc3F)csc12)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: ORMBWQCNMAYKTE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 24 hrs by CRE-luciferase assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 520.65, ALogP 4.74, HBA 8, HBD 0, PSA 92.7, QED 0.49
Compound (SMILES): CN(c1ncnc2c(-c3ccc(S(C)(=O)=O)cc3F)csc12)C1CCN(C(=O)OC2(C)CC2)CC1
InChIKey: XXPXSNDQQJPQLM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 24 hrs by CRE-luciferase assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 518.64, ALogP 4.49, HBA 8, HBD 0, PSA 92.7, QED 0.49
Compound (SMILES): CC(C)C(=O)N1CCC(N(C)c2ncnc3c(-c4ccc(S(C)(=O)=O)cc4F)csc23)CC1
InChIKey: ZQDCKXWIBUXQHF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 24 hrs by CRE-luciferase assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 490.63, ALogP 3.98, HBA 7, HBD 0, PSA 83.47, QED 0.54
Compound (SMILES): CN1CCN(C(=O)c2cccnc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: YDITUEFFFVJKOC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 414.29, ALogP 5.28, HBA 4, HBD 0, PSA 45.67, QED 0.59
Compound (SMILES): O=C(c1cncnc1Nc1cc(Cl)ccc1Cl)N1CCCc2ccccc21
InChIKey: ARUGDILDLHZHOM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.28, ALogP 5.12, HBA 4, HBD 1, PSA 58.12, QED 0.66
Compound (SMILES): CN1CCN(C(=O)c2cnc(O)nc2Nc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: HIUFSEJNKUSNMU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.3, ALogP 4.33, HBA 6, HBD 2, PSA 81.59, QED 0.64
Compound (SMILES): CSc1ncc(C(=O)N2CCN(C)c3ccccc32)c(Oc2cc(Cl)ccc2Cl)n1
InChIKey: HDMGZJRNBQZUIZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 461.37, ALogP 5.39, HBA 6, HBD 0, PSA 58.56, QED 0.38
Compound (SMILES): CSc1ncc(C(=O)N2CCNc3ccccc32)c(Oc2cc(Cl)ccc2Cl)n1
InChIKey: IIBFXETTWRYCRP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 447.35, ALogP 5.37, HBA 6, HBD 1, PSA 67.35, QED 0.43
Compound (SMILES): CN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: NHEYHWKFXOLIOV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.28, ALogP 4.67, HBA 5, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): CN1CCN(C(=O)c2cnc(O)nc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: ONHFEABHFHNJOU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 431.28, ALogP 4.38, HBA 6, HBD 1, PSA 78.79, QED 0.66
Compound (SMILES): CN(C(=O)c1cncnc1Oc1cc(Cl)ccc1Cl)c1ccccc1N
InChIKey: BWBIWCHYBAQMTG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.24, ALogP 4.43, HBA 5, HBD 1, PSA 81.34, QED 0.67
Compound (SMILES): CN(C(=O)C1(C(=O)N2CCCc3ccccc32)CC1)c1cc(Cl)ccc1Cl
InChIKey: CMZPQXQHRWHNBS-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.31, ALogP 4.72, HBA 2, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)C1(C(=O)N2CCNc3ccccc32)CC1
InChIKey: PRBFZBLETRVXON-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 390.27, ALogP 4.17, HBA 3, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): CN1CCN(C(=O)C2(C(=O)Nc3cc(Cl)ccc3Cl)CC2)c2ccccc21
InChIKey: KWWIBMICKVLCQR-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 404.3, ALogP 4.2, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): O=C(Cn1c(CCNC(=O)c2ccccc2)nc2ccccc21)Nc1ccc2c(c1)CCC2
InChIKey: LOOXCVLUAQARJE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-kappaB driven luciferase reporter gene by HTS primary assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 438.53, ALogP 4.14, HBA 4, HBD 2, PSA 76.02, QED 0.46
Compound (SMILES): CC(C)c1cccc(NC(=O)Cn2c(CCNC(=O)c3ccccc3)nc3ccccc32)c1
InChIKey: LZBOJGGSPYCUKN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-kappaB driven luciferase reporter gene by HTS primary assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 440.55, ALogP 4.77, HBA 4, HBD 2, PSA 76.02, QED 0.41
Compound (SMILES): O=C(Cn1c(CCNC(=O)c2ccccc2)nc2ccccc21)Nc1ccc2ccccc2c1
InChIKey: YLBANGJMLFRXPC-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-kappaB driven luciferase reporter gene by HTS primary assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.53, ALogP 4.8, HBA 4, HBD 2, PSA 76.02, QED 0.38
Compound (SMILES): O=C(Cn1c(CCNC(=O)c2ccccc2)nc2cc(Cl)ccc21)Nc1ccc2c(c1)CCC2
InChIKey: GCYGAAKLNXIIIY-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-kappaB driven luciferase reporter gene by HTS primary assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 472.98, ALogP 4.79, HBA 4, HBD 2, PSA 76.02, QED 0.41
Compound (SMILES): O=C(Cn1c(CCNC(=O)c2ccc3ccccc3c2)nc2ccccc21)Nc1ccc2c(c1)CCC2
InChIKey: SPSLYJLPZGXGHU-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-kappaB driven luciferase reporter gene by HTS primary assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 488.59, ALogP 5.29, HBA 4, HBD 2, PSA 76.02, QED 0.33
Compound (SMILES): CN(CCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)CCC2)C(=O)c1ccccc1
InChIKey: YDOATJUIIFWTKQ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-kappaB driven luciferase reporter gene by HTS primary assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 452.56, ALogP 4.48, HBA 4, HBD 1, PSA 67.23, QED 0.45
Compound (SMILES): CN(CCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)CCC2)C(=O)c1ccc2ccccc2c1
InChIKey: YDJYOHZQRXDAIE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-kappaB driven luciferase reporter gene by HTS primary assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 502.62, ALogP 5.63, HBA 4, HBD 1, PSA 67.23, QED 0.31
Compound (SMILES): CN1CCN(c2ccc3nc(Nc4ccc(Br)cn4)[nH]c3c2)CC1
InChIKey: WFMXQZLKABRSKQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 387.29, ALogP 3.22, HBA 5, HBD 2, PSA 60.08, QED 0.72
Compound (SMILES): Cc1ccc(Nc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)nc1
InChIKey: YURLXVZUGKZJIM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.42, ALogP 2.76, HBA 5, HBD 2, PSA 60.08, QED 0.78
Compound (SMILES): COc1cc(C(C)N2CCCC2)ccc1OC(=O)N(C)C
InChIKey: ZAKCDAWJOGMECL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 292.38, ALogP 2.91, HBA 4, HBD 0, PSA 42.01, QED 0.86
Compound (SMILES): CCN(CC)C(C)c1ccc(OC(=O)N(C)C)c(OC)c1
InChIKey: BGECHUZTMXIQNF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 294.4, ALogP 3.16, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): COc1cccc(CN2CCCCC2)c1OC(=O)N(C)C
InChIKey: CBTQZCSSWGIRFN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 292.38, ALogP 2.74, HBA 4, HBD 0, PSA 42.01, QED 0.86
Compound (SMILES): COc1ccc(CN2CCCCC2)cc1OC(=O)N(C)C
InChIKey: CIHXFRDDFGQHHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 292.38, ALogP 2.74, HBA 4, HBD 0, PSA 42.01, QED 0.86
Compound (SMILES): COc1ccc(CN2CCOCC2)cc1OC(=O)N(C)C
InChIKey: BRKRBHOVLJNZHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 294.35, ALogP 1.59, HBA 5, HBD 0, PSA 51.24, QED 0.84
Compound (SMILES): COc1ccc(CN2CCCC2)cc1OC(=O)N(C)C
InChIKey: UUUILDZMZNGUPH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 278.35, ALogP 2.35, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): CCN(CC)Cc1ccc(OC)c(OC(=O)N(C)C)c1
InChIKey: ZQWIINVXYNMYMA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 280.37, ALogP 2.6, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): COc1ccc(C(C)N2CCCCC2)cc1OC(=O)N(C)C
InChIKey: DUZKSYTXJHDZQI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.41, ALogP 3.3, HBA 4, HBD 0, PSA 42.01, QED 0.86
Compound (SMILES): COc1ccc(C(C)N2CCOCC2)cc1OC(=O)N(C)C
InChIKey: UTQPMUZVBAUAEU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 308.38, ALogP 2.15, HBA 5, HBD 0, PSA 51.24, QED 0.85
Compound (SMILES): COc1ccc(C(C)N2CCCC2)cc1OC(=O)N(C)C
InChIKey: NVHWJHNKHLLQFX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 292.38, ALogP 2.91, HBA 4, HBD 0, PSA 42.01, QED 0.86
Compound (SMILES): CCN(CC)C(C)c1ccc(OC)c(OC(=O)N(C)C)c1
InChIKey: IYFPICZUBOYDGR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 294.4, ALogP 3.16, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): COc1cc(CN2CCCCC2)ccc1OC(=O)N(C)C
InChIKey: MNGINUIDSUYTMZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 292.38, ALogP 2.74, HBA 4, HBD 0, PSA 42.01, QED 0.86
Compound (SMILES): COc1cc(CN2CCOCC2)ccc1OC(=O)N(C)C
InChIKey: LJOJRTVRORHJQG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 294.35, ALogP 1.59, HBA 5, HBD 0, PSA 51.24, QED 0.84
Compound (SMILES): COc1cc(CN2CCCC2)ccc1OC(=O)N(C)C
InChIKey: MWJIAHNJNJSKPU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 278.35, ALogP 2.35, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): CCN(CC)Cc1ccc(OC(=O)N(C)C)c(OC)c1
InChIKey: LIMGQXFMXCUCNC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 280.37, ALogP 2.6, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): COc1cc(C(C)N2CCCCC2)ccc1OC(=O)N(C)C
InChIKey: RAKXDCWCAZHCBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 306.41, ALogP 3.3, HBA 4, HBD 0, PSA 42.01, QED 0.86
Compound (SMILES): COc1cc(C(C)N2CCOCC2)ccc1OC(=O)N(C)C
InChIKey: GQLRLNHIQDEUHG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.38, ALogP 2.15, HBA 5, HBD 0, PSA 51.24, QED 0.85
Compound (SMILES): c1ccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1
InChIKey: WZHBBBJODHDMJN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 337.39, ALogP 4.92, HBA 4, HBD 2, PSA 66.49, QED 0.49
Compound (SMILES): Cc1ccccc1-c1nc2ccc(Nc3ncnc4ccccc34)cc2[nH]1
InChIKey: KYOSGODPELBQDW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 351.41, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): Cc1cccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)c1
InChIKey: WFXWCDVGMKXBOR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 351.41, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): Cc1ccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1
InChIKey: VYDSZWUNTBLTPG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 351.41, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): COc1ccccc1-c1nc2ccc(Nc3ncnc4ccccc34)cc2[nH]1
InChIKey: UHWZLNBUBONLML-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 4.93, HBA 5, HBD 2, PSA 75.72, QED 0.47
Compound (SMILES): Oc1ccccc1-c1nc2ccc(Nc3ncnc4ccccc34)cc2[nH]1
InChIKey: FXCONVNZKYYYEP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.39, ALogP 4.62, HBA 5, HBD 3, PSA 86.72, QED 0.44
Compound (SMILES): CCc1ccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1
InChIKey: AYSZCOGXVQBOMY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 365.44, ALogP 5.48, HBA 4, HBD 2, PSA 66.49, QED 0.44
Compound (SMILES): Fc1ccccc1-c1nc2ccc(Nc3ncnc4ccccc34)cc2[nH]1
InChIKey: PLQAYLFONPHMJM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 355.38, ALogP 5.06, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): Fc1cccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)c1
InChIKey: DTGBQGNYIIYLMW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.38, ALogP 5.06, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): Fc1ccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1
InChIKey: OOYBINQGFXIOLA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 355.38, ALogP 5.06, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): Clc1ccccc1-c1nc2ccc(Nc3ncnc4ccccc34)cc2[nH]1
InChIKey: VJLYSHWBHKHQIH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.83, ALogP 5.57, HBA 4, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Clc1cccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)c1
InChIKey: UTFVBKLQQKGESB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 371.83, ALogP 5.57, HBA 4, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Clc1ccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1
InChIKey: AVYOLAXEGQHYJJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 371.83, ALogP 5.57, HBA 4, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Brc1ccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1
InChIKey: IABQJUAIUTYRSV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 416.28, ALogP 5.68, HBA 4, HBD 2, PSA 66.49, QED 0.4
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc2ccc(Nc3ncnc4ccccc34)cc2[nH]1
InChIKey: KHWBMNNAVLYDPM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.38, ALogP 5.94, HBA 4, HBD 2, PSA 66.49, QED 0.39
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)c1
InChIKey: UDKDJKPOQDOIRA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.38, ALogP 5.94, HBA 4, HBD 2, PSA 66.49, QED 0.39
Compound (SMILES): FC(F)(F)c1ccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1
InChIKey: XPKDCDYMTTYSCT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.38, ALogP 5.94, HBA 4, HBD 2, PSA 66.49, QED 0.39
Compound (SMILES): Clc1cccc(Cl)c1-c1nc2ccc(Nc3ncnc4ccccc34)cc2[nH]1
InChIKey: CQBHWVIUWWOTKJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.28, ALogP 6.22, HBA 4, HBD 2, PSA 66.49, QED 0.37
Compound (SMILES): Clc1ccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1Cl
InChIKey: KLXHHAKVXAIRBI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 406.28, ALogP 6.22, HBA 4, HBD 2, PSA 66.49, QED 0.37
Compound (SMILES): Clc1cc(Cl)cc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)c1
InChIKey: NFUJDXWCRNNROI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 406.28, ALogP 6.22, HBA 4, HBD 2, PSA 66.49, QED 0.37
Compound (SMILES): Fc1ccc(Br)c(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)c1
InChIKey: PKPDASGEHQHVBB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 434.27, ALogP 5.82, HBA 4, HBD 2, PSA 66.49, QED 0.38
Compound (SMILES): COc1cc(CC(=O)NC(=N)NCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])cc1OC
InChIKey: RJQYLENUFBYFRY-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using quenched Dabcyl-g-Abu-IHPFHLVIHT-Edans peptide substrate by fluorescence-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.27, ALogP 3.3, HBA 6, HBD 3, PSA 126.58, QED 0.26
Compound (SMILES): COc1cc(CC(=O)NC(=N)NCc2ccc(Cl)cc2)c([N+](=O)[O-])cc1OC
InChIKey: XSNYMTFMUGNRCZ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using quenched Dabcyl-g-Abu-IHPFHLVIHT-Edans peptide substrate by fluorescence-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.83, ALogP 2.65, HBA 6, HBD 3, PSA 126.58, QED 0.28
Compound (SMILES): COc1ccc(CC(=O)NC(=N)NCc2ccc(C)cc2)cc1OC
InChIKey: LDSKOSCPBKZJCO-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using quenched Dabcyl-g-Abu-IHPFHLVIHT-Edans peptide substrate by fluorescence-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.41, ALogP 2.4, HBA 4, HBD 3, PSA 83.44, QED 0.56
Compound (SMILES): COc1ccc(CNC(=N)NC(=O)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC
InChIKey: LWWHRGDXGTXOHS-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using quenched Dabcyl-g-Abu-IHPFHLVIHT-Edans peptide substrate by fluorescence-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.43, ALogP 2.01, HBA 8, HBD 3, PSA 145.04, QED 0.24
Compound (SMILES): COc1cc(CC(=O)NC(=N)NCc2ccccc2Cl)c([N+](=O)[O-])cc1OC
InChIKey: IAFNAOLFUJQPAB-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using quenched Dabcyl-g-Abu-IHPFHLVIHT-Edans peptide substrate by fluorescence-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.83, ALogP 2.65, HBA 6, HBD 3, PSA 126.58, QED 0.28
Compound (SMILES): COc1ccc(Cl)c(CC(=O)NC(=N)NCc2ccccc2)c1
InChIKey: OISMIYSGLIGDLD-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using quenched Dabcyl-g-Abu-IHPFHLVIHT-Edans peptide substrate by fluorescence-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.8, ALogP 2.73, HBA 3, HBD 3, PSA 74.21, QED 0.58
Compound (SMILES): COc1cc(CC(=O)NC(=N)NCc2ccccc2)c([N+](=O)[O-])cc1OC
InChIKey: NRIMVUSXUYIQPB-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using quenched Dabcyl-g-Abu-IHPFHLVIHT-Edans peptide substrate by fluorescence-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.38, ALogP 2, HBA 6, HBD 3, PSA 126.58, QED 0.3
Compound (SMILES): COc1cc(CCCC(=O)NC(=N)NCc2ccccc2)c([N+](=O)[O-])cc1OC
InChIKey: FHUNSESQLPTACB-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using quenched Dabcyl-g-Abu-IHPFHLVIHT-Edans peptide substrate by fluorescence-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.44, ALogP 2.78, HBA 6, HBD 3, PSA 126.58, QED 0.26
Compound (SMILES): COc1ccc(CCC(=O)NC(=N)NCc2ccccc2)cc1OC
InChIKey: BBWZOTLOJDHDMZ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using quenched Dabcyl-g-Abu-IHPFHLVIHT-Edans peptide substrate by fluorescence-based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.41, ALogP 2.48, HBA 4, HBD 3, PSA 83.44, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)NC(=N)NCc2ccc(N)cc2)cc1OC
InChIKey: BVKLGEBOFSKIGH-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using quenched Dabcyl-g-Abu-IHPFHLVIHT-Edans peptide substrate by fluorescence-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.4, ALogP 1.67, HBA 5, HBD 4, PSA 109.46, QED 0.36
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](Cc2ccccc2)C(=O)NCCN2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: ZVHZJFRBDYJHEP-HSZRJFAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using quenched Dabcyl-g-Abu-IHPFHLVIHT-Edans peptide substrate by fluorescence-based assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 557.61, ALogP 1.91, HBA 7, HBD 4, PSA 149.92, QED 0.16
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@@H](Cc2ccccc2)C(=O)NCCN2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: ZVHZJFRBDYJHEP-QHCPKHFHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using quenched Dabcyl-g-Abu-IHPFHLVIHT-Edans peptide substrate by fluorescence-based assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 557.61, ALogP 1.91, HBA 7, HBD 4, PSA 149.92, QED 0.16
Compound (SMILES): COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC
InChIKey: IZIUZEPBXLRZLW-JOCHJYFZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using quenched Dabcyl-g-Abu-IHPFHLVIHT-Edans peptide substrate by fluorescence-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.61, ALogP 2.83, HBA 7, HBD 4, PSA 131, QED 0.21
Compound (SMILES): COc1ccc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC
InChIKey: JBDHGEVVWPHZDD-JOCHJYFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 540.66, ALogP 3.56, HBA 7, HBD 4, PSA 131, QED 0.24
Compound (SMILES): COc1ccc(CNC(=O)[C@@H](CC(C)C)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC
InChIKey: ZPJPITDEBBRIJP-LJQANCHMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 500.6, ALogP 2.64, HBA 7, HBD 4, PSA 131, QED 0.26
Compound (SMILES): COc1cc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)ccc1F
InChIKey: BJXPQZHOHBSDED-JOCHJYFZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using quenched Dabcyl-g-Abu-IHPFHLVIHT-Edans peptide substrate by fluorescence-based assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 528.63, ALogP 3.69, HBA 6, HBD 4, PSA 121.77, QED 0.26
Compound (SMILES): COc1ccc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1F
InChIKey: GWVGAFINOCHOOI-JOCHJYFZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using quenched Dabcyl-g-Abu-IHPFHLVIHT-Edans peptide substrate by fluorescence-based assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 528.63, ALogP 3.69, HBA 6, HBD 4, PSA 121.77, QED 0.26
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2ccc(F)c(F)c2)cc1OC
InChIKey: NRKQPMZKNGHQHZ-JOCHJYFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 516.59, ALogP 3.82, HBA 5, HBD 4, PSA 112.54, QED 0.28
Compound (SMILES): COc1cc(CNC(=O)[C@@H](CC(C)C)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)ccc1F
InChIKey: DMSOTNGMODOHJR-LJQANCHMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using quenched Dabcyl-g-Abu-IHPFHLVIHT-Edans peptide substrate by fluorescence-based assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 488.56, ALogP 2.77, HBA 6, HBD 4, PSA 121.77, QED 0.29
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2cccc(-c3nnn[nH]3)c2)cc1OC
InChIKey: DJZAYIHRUXCKNB-JOCHJYFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 548.65, ALogP 2.72, HBA 8, HBD 5, PSA 167, QED 0.18
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2ccc(-c3nnn[nH]3)cc2)cc1OC
InChIKey: AEWGFSGAPHPPHI-JOCHJYFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 548.65, ALogP 2.72, HBA 8, HBD 5, PSA 167, QED 0.18
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2ccc(-c3nnn[nH]3)c(F)c2)cc1OC
InChIKey: JWMOKEBRSGKDDG-JOCHJYFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 566.64, ALogP 2.86, HBA 8, HBD 5, PSA 167, QED 0.17
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](CC(C)C)C(=O)NCc2cccc(-c3nnn[nH]3)c2)cc1OC
InChIKey: NTQJBFMCEDXNFM-LJQANCHMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 508.58, ALogP 1.8, HBA 8, HBD 5, PSA 167, QED 0.19
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](CC(C)C)C(=O)NCc2cccc(-c3nnn[nH]3)c2F)cc1OC
InChIKey: CVPVXVCBSKJOPK-GOSISDBHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 526.57, ALogP 1.94, HBA 8, HBD 5, PSA 167, QED 0.19