lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1Cc2cccnc2C1
InChIKey: FZMPFJLBIUVLCZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.27, ALogP 4.38, HBA 5, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCn2cncc2C1
InChIKey: LBFNEEFRYLCLDA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.27, ALogP 3.68, HBA 6, HBD 0, PSA 65.18, QED 0.67
Compound (SMILES): CCN(Cc1cccnc1)C(=O)c1c(C)nn(C)c1Oc1cccc(Cl)c1Cl
InChIKey: UWMUPHRMONIRRW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 419.31, ALogP 4.88, HBA 5, HBD 0, PSA 60.25, QED 0.57
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N(Cc1cccnc1)C(C)C
InChIKey: XIJDQANFFYYQGL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 433.34, ALogP 5.27, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N(Cc1cncs1)C(C)C
InChIKey: YLRYILRDWQYCMM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 439.37, ALogP 5.33, HBA 6, HBD 0, PSA 60.25, QED 0.52
Compound (SMILES): Cc1ccc(CN(C(=O)c2c(C)nn(C)c2Oc2cccc(Cl)c2Cl)C(C)C)cn1
InChIKey: WSWKJTKHXAZGNB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 447.37, ALogP 5.58, HBA 5, HBD 0, PSA 60.25, QED 0.49
Compound (SMILES): CCC(C)N(Cc1cccnc1)C(=O)c1c(C)nn(C)c1Oc1cccc(Cl)c1Cl
InChIKey: QRKDKZKWZYMXRV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 447.37, ALogP 5.66, HBA 5, HBD 0, PSA 60.25, QED 0.47
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N(C)Cc1cccnc1
InChIKey: JAWZUNMVMJCVAE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 405.29, ALogP 4.49, HBA 5, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N(Cc1cccnc1)C1CC1
InChIKey: GHZKNMHXHTVRRM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.32, ALogP 5.03, HBA 5, HBD 0, PSA 60.25, QED 0.55
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N(Cc1cccnc1)C1CCOC1
InChIKey: LSHNDUJGDHXRIW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 461.35, ALogP 4.65, HBA 6, HBD 0, PSA 69.48, QED 0.53
Compound (SMILES): COc1cccc(-n2nnc(C3CC3)c2C(=O)N(C)c2ccc(C#N)cc2)c1
InChIKey: OCPRKHMINMQDBA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human recombinant TGR5 receptor expressed in doxycycline-induced CHO cells assessed as cAMP accumulation after 30 mins by spectrophotometry
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 373.42, ALogP 3.3, HBA 6, HBD 0, PSA 84.04, QED 0.69
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2F)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: FOEJMROPHNSOJI-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 428.9, ALogP 5.08, HBA 5, HBD 0, PSA 60.25, QED 0.58
Compound (SMILES): Cc1sc(-c2nsc(=O)o2)cc1[N+](=O)[O-]
InChIKey: ILBBOKHACYTXRK-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome-20S subunit beta5i in human PBMC assessed as substrate hydrolysis using suc-LLVY-AMC as substrate measured for 120 mins by fluorescence analysis
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 244.25, ALogP 2.04, HBA 7, HBD 0, PSA 86.24, QED 0.6
Compound (SMILES): CCCN1CCC(c2ccccc2OC)CC1
InChIKey: RELHZEKCQXCNLK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 233.35, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCCN1CCN(c2ccccc2S(C)(=O)=O)CC1
InChIKey: KLTMOUQCSMUREL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 282.41, ALogP 1.62, HBA 4, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CCCN1CCC(c2cccc(OC)c2)CC1
InChIKey: GLXQTIXWCYOZOQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 233.35, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCCN1CCC(c2cccc(C(F)(F)F)c2)CC1
InChIKey: WTJJXQCQGLLXNZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 271.33, ALogP 4.29, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCCN1CCC(c2cccc(S(=O)(=O)C3CCCC3)c2)CC1
InChIKey: YICMRDZOCUCKAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.51, ALogP 3.99, HBA 3, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): COc1ccc(-c2nc3ccc(C)cn3c2NC2CCCCC2)cc1OCCCNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: JOJGUPXVZUGZQN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 611.67, ALogP 7.55, HBA 7, HBD 3, PSA 98.15, QED 0.15
Compound (SMILES): COc1ccc(-c2nc3ccc(C)cn3c2NC2CCCCC2)cc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: ANHVITAFMZYAJC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 595.67, ALogP 7.67, HBA 6, HBD 3, PSA 88.92, QED 0.16
Compound (SMILES): Cc1ccc2nc(-c3ccc(OCCCNC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)c(NC3CCCCC3)n2c1
InChIKey: KJMDNHZVPHKCMK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 565.64, ALogP 7.66, HBA 5, HBD 3, PSA 79.69, QED 0.18
Compound (SMILES): Cc1ccc2nc(-c3ccc(OCCCNC(=O)Nc4ccc(C(F)(F)F)cc4)c(Cl)c3)c(NC3CCCCC3)n2c1
InChIKey: GVIBHEMBVKBBBF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 600.09, ALogP 8.32, HBA 5, HBD 3, PSA 79.69, QED 0.17
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2NC2CCCCC2)ccc1OCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: NFSRNRJGVTYUJX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 585.79, ALogP 7.1, HBA 6, HBD 3, PSA 88.92, QED 0.22
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2NC2CCCCC2)ccc1OCCCNC(=O)NC1CCCCC1
InChIKey: HTIDKVUWWFFRRM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 533.72, ALogP 6.46, HBA 6, HBD 3, PSA 88.92, QED 0.26
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2NC2CCCCC2)ccc1OCCCNC(=O)Nc1ccc(Cl)cc1
InChIKey: IDDJPXYCZPKFEP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 562.11, ALogP 7.31, HBA 6, HBD 3, PSA 88.92, QED 0.18
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2NC2CCCCC2)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: KZKXNMSTYPBCPG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 595.67, ALogP 7.67, HBA 6, HBD 3, PSA 88.92, QED 0.16
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2NC2CCCCC2)ccc1OCCCNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: ZKDPLGCYQFJQOI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 611.67, ALogP 7.55, HBA 7, HBD 3, PSA 98.15, QED 0.15
Compound (SMILES): COc1cc(-c2nc3ccc(Cl)cn3c2NC2CCCCC2)ccc1OCCCNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: UHNUFPLLWSSNDX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 632.08, ALogP 7.9, HBA 7, HBD 3, PSA 98.15, QED 0.15
Compound (SMILES): COc1cc(-c2nc3ccc(Cl)cn3c2NC2CCCCC2)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UFTRELGKIMDDOL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 616.08, ALogP 8.02, HBA 6, HBD 3, PSA 88.92, QED 0.16
Compound (SMILES): COc1cc(-c2nc3ccc(F)cn3c2NC2CCCCC2)ccc1OCCCNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: ZFNDORCOBKPABK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 615.63, ALogP 7.38, HBA 7, HBD 3, PSA 98.15, QED 0.12
Compound (SMILES): COc1cc(-c2nc3ccc(F)cn3c2NC2CCCCC2)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: WVXQNRBKMRKASO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 599.63, ALogP 7.5, HBA 6, HBD 3, PSA 88.92, QED 0.13
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2NC2CCCC2)ccc1OCCCNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: UWQSTMMMGWPUKC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 597.64, ALogP 7.16, HBA 7, HBD 3, PSA 98.15, QED 0.16
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2NC2CCCC2)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: RKPVMOHMGFALAI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 581.64, ALogP 7.28, HBA 6, HBD 3, PSA 88.92, QED 0.17
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2NC(C)C)ccc1OCCCNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: PZIUGDXJYBYDIU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 571.6, ALogP 6.63, HBA 7, HBD 3, PSA 98.15, QED 0.17
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2NC(C)C)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: IGFFMDNYUBMBLG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 555.6, ALogP 6.75, HBA 6, HBD 3, PSA 88.92, QED 0.19
Compound (SMILES): COc1cc(-c2nc3ccc(Cl)cn3c2NC2CCCC2)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: WCOXXRLXLYBGFA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 602.06, ALogP 7.63, HBA 6, HBD 3, PSA 88.92, QED 0.16
Compound (SMILES): COc1cc(-c2nc3ccc(F)cn3c2NC2CCCC2)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VSVDMORZXLFJNT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 585.6, ALogP 7.11, HBA 6, HBD 3, PSA 88.92, QED 0.14
Compound (SMILES): COc1cc(-c2nc3ccc(Cl)cn3c2NC(C)C)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: MDYFKHRXLNMCBC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 576.02, ALogP 7.09, HBA 6, HBD 3, PSA 88.92, QED 0.18
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(-n4ccnc4)nc3n2)cc1CO
InChIKey: BMOBPUAXMGRSJZ-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Alternative Enzyme Assay: The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibit phosphorylation by recombinant mTOR.Test compounds were prepared as 10 mM stock solutions in DMSO and diluted into water as required to give a range of final assay concentrations. Aliquots (2 ul) of each compound dilution were placed into a well of a Greiner 384-well low volume (LV) white polystyrene plate (Greiner Bio-one). A 10 ul mixture of recombinant purified mTOR enzyme, 1 uM biotinylated peptide substrate (Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2; Bachem UK Ltd), ATP (20 uM) in a buffer solution [comprising Tris-HCl pH7.4 buffer (50 mM), EGTA (0.1 mM), bovine serum albumin (0.5 mg/ml), DTT (1.25 mM) and manganese chloride (10 mM)] were added to the assay plates and incubated with compound for 2 hours at room temperature.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 432.48, ALogP 2.6, HBA 9, HBD 1, PSA 98.42, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C(N)=O
InChIKey: TUDAPCLGABKYQN-HOTGVXAUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Alternative Enzyme Assay: The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibit phosphorylation by recombinant mTOR.Test compounds were prepared as 10 mM stock solutions in DMSO and diluted into water as required to give a range of final assay concentrations. Aliquots (2 ul) of each compound dilution were placed into a well of a Greiner 384-well low volume (LV) white polystyrene plate (Greiner Bio-one). A 10 ul mixture of recombinant purified mTOR enzyme, 1 uM biotinylated peptide substrate (Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2; Bachem UK Ltd), ATP (20 uM) in a buffer solution [comprising Tris-HCl pH7.4 buffer (50 mM), EGTA (0.1 mM), bovine serum albumin (0.5 mg/ml), DTT (1.25 mM) and manganese chloride (10 mM)] were added to the assay plates and incubated with compound for 2 hours at room temperature.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 478.55, ALogP 2.25, HBA 9, HBD 1, PSA 115.93, QED 0.59
Compound (SMILES): CNC(=O)c1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1OC
InChIKey: PPYBSQAQOAIKSQ-IRXDYDNUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Alternative Enzyme Assay: The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibit phosphorylation by recombinant mTOR.Test compounds were prepared as 10 mM stock solutions in DMSO and diluted into water as required to give a range of final assay concentrations. Aliquots (2 ul) of each compound dilution were placed into a well of a Greiner 384-well low volume (LV) white polystyrene plate (Greiner Bio-one). A 10 ul mixture of recombinant purified mTOR enzyme, 1 uM biotinylated peptide substrate (Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2; Bachem UK Ltd), ATP (20 uM) in a buffer solution [comprising Tris-HCl pH7.4 buffer (50 mM), EGTA (0.1 mM), bovine serum albumin (0.5 mg/ml), DTT (1.25 mM) and manganese chloride (10 mM)] were added to the assay plates and incubated with compound for 2 hours at room temperature.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 492.58, ALogP 2.51, HBA 9, HBD 1, PSA 101.94, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C(=O)N(C)C
InChIKey: RCFKHMOMPCIKFL-ROUUACIJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Alternative Enzyme Assay: The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibit phosphorylation by recombinant mTOR.Test compounds were prepared as 10 mM stock solutions in DMSO and diluted into water as required to give a range of final assay concentrations. Aliquots (2 ul) of each compound dilution were placed into a well of a Greiner 384-well low volume (LV) white polystyrene plate (Greiner Bio-one). A 10 ul mixture of recombinant purified mTOR enzyme, 1 uM biotinylated peptide substrate (Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2; Bachem UK Ltd), ATP (20 uM) in a buffer solution [comprising Tris-HCl pH7.4 buffer (50 mM), EGTA (0.1 mM), bovine serum albumin (0.5 mg/ml), DTT (1.25 mM) and manganese chloride (10 mM)] were added to the assay plates and incubated with compound for 2 hours at room temperature.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 506.61, ALogP 2.85, HBA 9, HBD 0, PSA 93.15, QED 0.52
Compound (SMILES): CNC(=O)c1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1OC(F)F
InChIKey: PUQKNADZOBNSOT-HOTGVXAUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Alternative Enzyme Assay: The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibit phosphorylation by recombinant mTOR.Test compounds were prepared as 10 mM stock solutions in DMSO and diluted into water as required to give a range of final assay concentrations. Aliquots (2 ul) of each compound dilution were placed into a well of a Greiner 384-well low volume (LV) white polystyrene plate (Greiner Bio-one). A 10 ul mixture of recombinant purified mTOR enzyme, 1 uM biotinylated peptide substrate (Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2; Bachem UK Ltd), ATP (20 uM) in a buffer solution [comprising Tris-HCl pH7.4 buffer (50 mM), EGTA (0.1 mM), bovine serum albumin (0.5 mg/ml), DTT (1.25 mM) and manganese chloride (10 mM)] were added to the assay plates and incubated with compound for 2 hours at room temperature.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 528.56, ALogP 3.1, HBA 9, HBD 1, PSA 101.94, QED 0.52
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc4nc[nH]c(=O)c4c3)nc2n1
InChIKey: CTXQZZJRHXYZQA-HOTGVXAUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Alternative Enzyme Assay: The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibit phosphorylation by recombinant mTOR.Test compounds were prepared as 10 mM stock solutions in DMSO and diluted into water as required to give a range of final assay concentrations. Aliquots (2 ul) of each compound dilution were placed into a well of a Greiner 384-well low volume (LV) white polystyrene plate (Greiner Bio-one). A 10 ul mixture of recombinant purified mTOR enzyme, 1 uM biotinylated peptide substrate (Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2; Bachem UK Ltd), ATP (20 uM) in a buffer solution [comprising Tris-HCl pH7.4 buffer (50 mM), EGTA (0.1 mM), bovine serum albumin (0.5 mg/ml), DTT (1.25 mM) and manganese chloride (10 mM)] were added to the assay plates and incubated with compound for 2 hours at room temperature.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 473.54, ALogP 2.38, HBA 9, HBD 1, PSA 109.36, QED 0.48
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction of pS6 phosphorylation at Ser235/236 after 2 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(C(=O)NCCO)c3)nc2n1
InChIKey: OMMTWAGHTAHDIF-ROUUACIJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Alternative Enzyme Assay: The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibit phosphorylation by recombinant mTOR.Test compounds were prepared as 10 mM stock solutions in DMSO and diluted into water as required to give a range of final assay concentrations. Aliquots (2 ul) of each compound dilution were placed into a well of a Greiner 384-well low volume (LV) white polystyrene plate (Greiner Bio-one). A 10 ul mixture of recombinant purified mTOR enzyme, 1 uM biotinylated peptide substrate (Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2; Bachem UK Ltd), ATP (20 uM) in a buffer solution [comprising Tris-HCl pH7.4 buffer (50 mM), EGTA (0.1 mM), bovine serum albumin (0.5 mg/ml), DTT (1.25 mM) and manganese chloride (10 mM)] were added to the assay plates and incubated with compound for 2 hours at room temperature.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 492.58, ALogP 1.86, HBA 9, HBD 2, PSA 112.94, QED 0.53
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccccc4)nc3n2)C[C@H](C)O1
InChIKey: DHNYYLLBXSIDFH-OKZBNKHCSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Alternative Enzyme Assay: The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibit phosphorylation by recombinant mTOR.Test compounds were prepared as 10 mM stock solutions in DMSO and diluted into water as required to give a range of final assay concentrations. Aliquots (2 ul) of each compound dilution were placed into a well of a Greiner 384-well low volume (LV) white polystyrene plate (Greiner Bio-one). A 10 ul mixture of recombinant purified mTOR enzyme, 1 uM biotinylated peptide substrate (Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2; Bachem UK Ltd), ATP (20 uM) in a buffer solution [comprising Tris-HCl pH7.4 buffer (50 mM), EGTA (0.1 mM), bovine serum albumin (0.5 mg/ml), DTT (1.25 mM) and manganese chloride (10 mM)] were added to the assay plates and incubated with compound for 2 hours at room temperature.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 419.53, ALogP 3.53, HBA 7, HBD 0, PSA 63.61, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOC[C@@H]3C)c3ncc(-c4ccccc4)nc3n2)C[C@H](C)O1
InChIKey: FFOJEGBGRKUXSR-YESZJQIVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Alternative Enzyme Assay: The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibit phosphorylation by recombinant mTOR.Test compounds were prepared as 10 mM stock solutions in DMSO and diluted into water as required to give a range of final assay concentrations. Aliquots (2 ul) of each compound dilution were placed into a well of a Greiner 384-well low volume (LV) white polystyrene plate (Greiner Bio-one). A 10 ul mixture of recombinant purified mTOR enzyme, 1 uM biotinylated peptide substrate (Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2; Bachem UK Ltd), ATP (20 uM) in a buffer solution [comprising Tris-HCl pH7.4 buffer (50 mM), EGTA (0.1 mM), bovine serum albumin (0.5 mg/ml), DTT (1.25 mM) and manganese chloride (10 mM)] were added to the assay plates and incubated with compound for 2 hours at room temperature.
Measurement: IC50 = 26.69 nM (pChEMBL 7.570000171661377)
Descriptors: MW 420.52, ALogP 2.93, HBA 8, HBD 0, PSA 76.5, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CC[C@@H](O)C4)nc3n2)cc1CO
InChIKey: YWECXUGQEWHRCD-MAUKXSAKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Alternative Enzyme Assay: The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibit phosphorylation by recombinant mTOR.Test compounds were prepared as 10 mM stock solutions in DMSO and diluted into water as required to give a range of final assay concentrations. Aliquots (2 ul) of each compound dilution were placed into a well of a Greiner 384-well low volume (LV) white polystyrene plate (Greiner Bio-one). A 10 ul mixture of recombinant purified mTOR enzyme, 1 uM biotinylated peptide substrate (Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2; Bachem UK Ltd), ATP (20 uM) in a buffer solution [comprising Tris-HCl pH7.4 buffer (50 mM), EGTA (0.1 mM), bovine serum albumin (0.5 mg/ml), DTT (1.25 mM) and manganese chloride (10 mM)] were added to the assay plates and incubated with compound for 2 hours at room temperature.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.53, ALogP 1.99, HBA 9, HBD 2, PSA 104.07, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCN(C)CC4)nc3n2)cc1CO
InChIKey: XNSYUZDNEFRBTM-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Alternative Enzyme Assay: The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibit phosphorylation by recombinant mTOR.Test compounds were prepared as 10 mM stock solutions in DMSO and diluted into water as required to give a range of final assay concentrations. Aliquots (2 ul) of each compound dilution were placed into a well of a Greiner 384-well low volume (LV) white polystyrene plate (Greiner Bio-one). A 10 ul mixture of recombinant purified mTOR enzyme, 1 uM biotinylated peptide substrate (Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2; Bachem UK Ltd), ATP (20 uM) in a buffer solution [comprising Tris-HCl pH7.4 buffer (50 mM), EGTA (0.1 mM), bovine serum albumin (0.5 mg/ml), DTT (1.25 mM) and manganese chloride (10 mM)] were added to the assay plates and incubated with compound for 2 hours at room temperature.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 464.57, ALogP 2.17, HBA 9, HBD 1, PSA 87.08, QED 0.61
Compound (SMILES): COCC(C)Nc1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(OC)c(CO)c3)nc2n1
InChIKey: WUWPSOSXPIEVLM-LYKKTTPLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Alternative Enzyme Assay: The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibit phosphorylation by recombinant mTOR.Test compounds were prepared as 10 mM stock solutions in DMSO and diluted into water as required to give a range of final assay concentrations. Aliquots (2 ul) of each compound dilution were placed into a well of a Greiner 384-well low volume (LV) white polystyrene plate (Greiner Bio-one). A 10 ul mixture of recombinant purified mTOR enzyme, 1 uM biotinylated peptide substrate (Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2; Bachem UK Ltd), ATP (20 uM) in a buffer solution [comprising Tris-HCl pH7.4 buffer (50 mM), EGTA (0.1 mM), bovine serum albumin (0.5 mg/ml), DTT (1.25 mM) and manganese chloride (10 mM)] were added to the assay plates and incubated with compound for 2 hours at room temperature.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 453.54, ALogP 2.86, HBA 9, HBD 2, PSA 101.86, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: LSOIYQMAEOVIGQ-IZZDOVSWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 257.72, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1ccc(Cl)cc1
InChIKey: WTSJOZDFIVRLTA-RUDMXATFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 9.11 nM (pChEMBL 8.039999961853027)
Descriptors: MW 273.72, ALogP 3.7, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCc1ccccc1
InChIKey: QQDGGVVFYXVOQK-DHZHZOJOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 8.32 nM (pChEMBL 8.079999923706055)
Descriptors: MW 253.3, ALogP 2.72, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccccc1O
InChIKey: XWIGBGGXYQBYPB-JXMROGBWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5.47 nM (pChEMBL 8.260000228881836)
Descriptors: MW 255.27, ALogP 2.75, HBA 3, HBD 3, PSA 69.56, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1cccc(O)c1
InChIKey: OLGQLHIPIBDKPN-RMKNXTFCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1674.23 nM (pChEMBL 5.78000020980835)
Descriptors: MW 255.27, ALogP 2.75, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccc(O)cc1
InChIKey: MNOXESDMWKOCBB-XCVCLJGOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3.97 nM (pChEMBL 8.399999618530273)
Descriptors: MW 255.27, ALogP 2.75, HBA 3, HBD 3, PSA 69.56, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)/C=C/c1ccc(O)cc1
InChIKey: FCQCRGCQYBHIKM-DHZHZOJOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5.53 nM (pChEMBL 8.260000228881836)
Descriptors: MW 269.3, ALogP 3.05, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2ccc(O)cc2)c1
InChIKey: GVKCJQMPJDFTJX-JXMROGBWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1764.37 nM (pChEMBL 5.75)
Descriptors: MW 269.3, ALogP 3.05, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(O)cc2)cc1
InChIKey: NAWGIDSZZLHVGD-NYYWCZLTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4.09 nM (pChEMBL 8.390000343322754)
Descriptors: MW 269.3, ALogP 3.05, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): Cc1ccccc1NC(=O)/C=C/c1ccc(O)cc1
InChIKey: HKSVMOLUXTUBKV-DHZHZOJOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5.62 nM (pChEMBL 8.25)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)/C=C/c2ccc(O)cc2)c1
InChIKey: JKVBUPKDMBQGAH-JXMROGBWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1754.54 nM (pChEMBL 5.760000228881836)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccc(O)cc2)cc1
InChIKey: JKPCWPAVEKIDRM-IZZDOVSWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4.19 nM (pChEMBL 8.380000114440918)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccccc1F
InChIKey: MEZDZNCLUJMWCO-JXMROGBWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 9.01 nM (pChEMBL 8.039999961853027)
Descriptors: MW 257.26, ALogP 3.18, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1cccc(F)c1
InChIKey: NFRVALKAEKTXJW-RMKNXTFCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1578.64 nM (pChEMBL 5.800000190734863)
Descriptors: MW 257.26, ALogP 3.18, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccc(F)cc1
InChIKey: MMEMOVPZWOUUDC-XCVCLJGOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 8.39 nM (pChEMBL 8.079999923706055)
Descriptors: MW 257.26, ALogP 3.18, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccccc1Cl
InChIKey: SWSHUSNBFAYRJI-JXMROGBWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 9.26 nM (pChEMBL 8.029999732971191)
Descriptors: MW 273.72, ALogP 3.7, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccc(Cl)cc1
InChIKey: ISQOWKBSJWNQFE-XCVCLJGOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 9.04 nM (pChEMBL 8.039999961853027)
Descriptors: MW 273.72, ALogP 3.7, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccccc1)NCc1ccccc1
InChIKey: MPWRITRYGLHZBT-VAWYXSNFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 9.02 nM (pChEMBL 8.039999961853027)
Descriptors: MW 237.3, ALogP 3.02, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccccc1O
InChIKey: CYJJBQPBDGQQFZ-ZHACJKMWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 7.18 nM (pChEMBL 8.140000343322754)
Descriptors: MW 239.27, ALogP 3.04, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(O)c1
InChIKey: IIFFDQOHESPFOL-MDZDMXLPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1785.67 nM (pChEMBL 5.75)
Descriptors: MW 239.27, ALogP 3.04, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)/C=C/c1ccccc1
InChIKey: RMBQQMJNYKVGEL-VAWYXSNFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 7.29 nM (pChEMBL 8.140000343322754)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2ccccc2)c1
InChIKey: GVTLFGJNTIRUEG-ZHACJKMWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1853.73 nM (pChEMBL 5.730000019073486)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccccc2)cc1
InChIKey: WEMJCDDYUBVWRB-KPKJPENVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 6.21 nM (pChEMBL 8.210000038146973)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1ccccc1NC(=O)/C=C/c1ccccc1
InChIKey: VHCQQXKZAMLIPM-VAWYXSNFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 6.41 nM (pChEMBL 8.1899995803833)
Descriptors: MW 237.3, ALogP 3.65, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccccc2)cc1
InChIKey: BZTAHBIRTCNRAW-FMIVXFBMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 6.38 nM (pChEMBL 8.199999809265137)
Descriptors: MW 237.3, ALogP 3.65, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(F)c1
InChIKey: SQJXVMSLVGLGQR-MDZDMXLPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1859.32 nM (pChEMBL 5.730000019073486)
Descriptors: MW 241.26, ALogP 3.48, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc(F)cc1
InChIKey: FSGUMUYMSDYGOB-IZZDOVSWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 10.26 nM (pChEMBL 7.989999771118164)
Descriptors: MW 241.26, ALogP 3.48, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1ccccc1
InChIKey: BXDHXEGLUPHJCL-MDZDMXLPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 8.41 nM (pChEMBL 8.069999694824219)
Descriptors: MW 239.27, ALogP 3.04, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)NCc1ccccc1
InChIKey: ZGEIJYNGFAYBLZ-MDZDMXLPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 8.44 nM (pChEMBL 8.069999694824219)
Descriptors: MW 253.3, ALogP 2.72, HBA 2, HBD 2, PSA 49.33, QED 0.82