lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: SSHWGWDQVNRTHD-GXMFSCOFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 2402.66
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YMVVOAUYXFVLTJ-VYZCXOPNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 2865.17
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OKMLPFSQNXDFGM-AJDQXEASSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2896.23
Compound (SMILES): CCOC(=O)[C@](C)(Cc1ccccc1)c1c(C)cnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIKey: KWIOPQKUZLWYEN-RUZDIDTESA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 467.49, ALogP 5.79, HBA 5, HBD 0, PSA 56.49, QED 0.34
Compound (SMILES): CCOC(=O)[C@](C)(Cc1ccccc1)c1cc(C)nc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: UUKJPPZEZJGKHC-RUZDIDTESA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 433.94, ALogP 5.42, HBA 5, HBD 0, PSA 56.49, QED 0.38
Compound (SMILES): CCOC(=O)[C@](C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)c(C)nn12
InChIKey: AMSWJDFXNZZHEI-RUZDIDTESA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 467.49, ALogP 5.79, HBA 5, HBD 0, PSA 56.49, QED 0.34
Compound (SMILES): CCOC(=O)[C@](C)(Cc1ccccc1)c1c(Cl)cnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIKey: WLBFJSWAVVNSGS-XMMPIXPASA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 487.91, ALogP 6.13, HBA 5, HBD 0, PSA 56.49, QED 0.31
Compound (SMILES): CCOC(=O)[C@@]1(Cc2ccccc2)CCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: QGPDNTVBBFWXKO-RUZDIDTESA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 465.48, ALogP 5.4, HBA 5, HBD 0, PSA 56.49, QED 0.37
Compound (SMILES): CCOC(=O)[C@]1(Cc2ccccc2)CCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: QGPDNTVBBFWXKO-VWLOTQADSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 465.48, ALogP 5.4, HBA 5, HBD 0, PSA 56.49, QED 0.37
Compound (SMILES): COC(=O)C1(Cc2ccccc2)CCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: VCYFNULZYBZHRG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.45, ALogP 5.01, HBA 5, HBD 0, PSA 56.49, QED 0.41
Compound (SMILES): COC(=O)[C@@]1(Cc2cccc(F)c2)CCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: ICKZZHZSLWRRAL-XMMPIXPASA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.44, ALogP 5.15, HBA 5, HBD 0, PSA 56.49, QED 0.31
Compound (SMILES): CCOC(=O)[C@@]1(Cc2ccccc2)CCCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: BHFTZDZOYKINDA-AREMUKBSSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 479.5, ALogP 5.8, HBA 5, HBD 0, PSA 56.49, QED 0.34
Compound (SMILES): COC(=O)C1(Cc2ccccc2)CCCCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: FWRGXFLXKLDHSF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 479.5, ALogP 5.8, HBA 5, HBD 0, PSA 56.49, QED 0.27
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCCCCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: FGNLBPUAXIRWIO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 507.56, ALogP 6.58, HBA 5, HBD 0, PSA 56.49, QED 0.29
Compound (SMILES): CCOC(=O)[C@@]1(Cc2ccccc2)CCc2cnc3c(-c4ccc(Cl)cc4)cnn3c21
InChIKey: YTIMOVZKXDRWIW-RUZDIDTESA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 431.92, ALogP 5.04, HBA 5, HBD 0, PSA 56.49, QED 0.42
Compound (SMILES): COC(=O)C1(Cc2ccccc2)CCc2cnc3c(-c4ccc(S(C)(=O)=O)cc4)cnn3c21
InChIKey: GDSWJWALOTUCAM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 461.54, ALogP 3.4, HBA 7, HBD 0, PSA 90.63, QED 0.42
Compound (SMILES): COC(=O)C1(Cc2ccccc2)CCc2cnc3c(-c4ccc(C#N)cc4)cnn3c21
InChIKey: KKGJIBUIUCPXER-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.46, ALogP 3.87, HBA 6, HBD 0, PSA 80.28, QED 0.48
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCc2cnc3c(-c4ccc(Oc5ccccc5)cc4)cnn3c21
InChIKey: JXQXSHWFIWWHOS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.58, ALogP 6.18, HBA 6, HBD 0, PSA 65.72, QED 0.26
Compound (SMILES): COC(=O)C1(Cc2ccccc2)COc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: XXJNXRSUAZZNCF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.42, ALogP 4.46, HBA 6, HBD 0, PSA 65.72, QED 0.43
Compound (SMILES): CCOC(=O)[C@@]1(Cc2ccccc2)CNc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: PHRLNUFPRBBYSI-DEOSSOPVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 466.46, ALogP 4.88, HBA 6, HBD 1, PSA 68.52, QED 0.42
Compound (SMILES): COC(=O)C1(Cc2ccccc2)OCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: CXMRNHROHROMRX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 453.42, ALogP 4.56, HBA 6, HBD 0, PSA 65.72, QED 0.42
Compound (SMILES): COC(=O)[C@@]1(Cc2cccc(F)c2)NCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: QAAFKNJHZPORPC-QHCPKHFHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.43, ALogP 4.27, HBA 6, HBD 1, PSA 68.52, QED 0.36
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)c2c(cnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)CN1C
InChIKey: XCEHXJCCOGXTBG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 480.49, ALogP 4.86, HBA 6, HBD 0, PSA 59.73, QED 0.38
Compound (SMILES): COC(=O)[C@@]1(Cc2cccc(F)c2)N=Cc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: PIRFXIHEGRCRCW-QHCPKHFHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 468.41, ALogP 4.6, HBA 6, HBD 0, PSA 68.85, QED 0.32
Compound (SMILES): CCOC(=O)C1(Cc2cccc(F)c2)NC(=O)c2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: QRXYAFLQQMNDLQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 498.44, ALogP 4.3, HBA 6, HBD 1, PSA 85.59, QED 0.33
Compound (SMILES): COCCN(C)C(=O)[C@@]1(Cc2cccc(F)c2)NCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: OAITZPGKABWYAK-SANMLTNESA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.52, ALogP 4.2, HBA 6, HBD 1, PSA 71.76, QED 0.37
Compound (SMILES): CC1(Cc2cccc(F)c2)NCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: DGYNSEVBOQZAQV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 426.42, ALogP 5.12, HBA 4, HBD 1, PSA 42.22, QED 0.46
Compound (SMILES): Fc1cccc(CC2(C3CC3)NCc3cnc4c(-c5ccc(C(F)(F)F)cc5)cnn4c32)c1
InChIKey: CSHWCXCTWMMTEZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 452.46, ALogP 5.51, HBA 4, HBD 1, PSA 42.22, QED 0.42
Compound (SMILES): COC(=O)[C@@]1(Cc2cccc(F)c2)NCc2cnc3c(-c4ccc(C(F)(F)F)cc4)c(CO)nn3c21
InChIKey: MWQSABYAPLDFME-DEOSSOPVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 500.45, ALogP 3.76, HBA 7, HBD 2, PSA 88.75, QED 0.32
Compound (SMILES): COC(=O)[C@@]1(Cc2cccc(F)c2)NCc2cnc3c(-c4ccc(C(F)(F)F)nc4)c(CO)nn3c21
InChIKey: PVBQQPYTDDZWCR-QHCPKHFHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 501.44, ALogP 3.16, HBA 8, HBD 2, PSA 101.64, QED 0.32
Compound (SMILES): COC(=O)[C@@]1(Cc2cccc(F)c2)NCc2cnc3c(-c4ccc(C(F)(F)F)cc4)c(C(C)(C)O)nn3c21
InChIKey: TZZVBRXOULSCQF-SANMLTNESA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 528.51, ALogP 4.5, HBA 7, HBD 2, PSA 88.75, QED 0.29
Compound (SMILES): [2H]C([2H])(O)c1nn2c3c(cnc2c1-c1ccc(C(F)(F)F)cc1)CN[C@]3(Cc1cccc(F)c1)C(=O)OC
InChIKey: MWQSABYAPLDFME-JOJHBBJUSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 500.45, ALogP 3.76, HBA 7, HBD 2, PSA 88.75, QED 0.32
Compound (SMILES): [2H]C([2H])(O)c1nn2c3c(cnc2c1-c1ccc(C(F)(F)F)nc1)CN[C@]3(Cc1cccc(F)c1)C(=O)OC
InChIKey: PVBQQPYTDDZWCR-VVIHLOIQSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 501.44, ALogP 3.16, HBA 8, HBD 2, PSA 101.64, QED 0.32
Compound (SMILES): COC(=O)[C@@]1(Cc2cccc(F)c2)NCc2cnc3c(-c4ccc(C(F)(F)F)cc4)c(C(N)=O)nn3c21
InChIKey: KLOXHHJOPZIHOE-DEOSSOPVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 513.45, ALogP 3.37, HBA 7, HBD 2, PSA 111.61, QED 0.31
Compound (SMILES): OCc1nn2c3c(cnc2c1-c1ccc(C(F)(F)F)cc1)CN[C@]3(Cc1cccc(F)c1)C1CC1
InChIKey: GLSPPSAFNUHLJA-RUZDIDTESA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.48, ALogP 5, HBA 5, HBD 2, PSA 62.45, QED 0.39
Compound (SMILES): OCc1nn2c3c(cnc2c1-c1ccc(C(F)(F)F)nc1)CN[C@]3(Cc1cccc(F)c1)C1CC1
InChIKey: APUDSMUVGAUEOX-XMMPIXPASA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 483.47, ALogP 4.39, HBA 6, HBD 2, PSA 75.34, QED 0.41
Compound (SMILES): CCc1cc(N2CC[C@@H](NC)C2)ncn1
InChIKey: RKEAGPVGAFOKGG-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 206.29, ALogP 0.84, HBA 4, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): CN[C@@H]1CCN(c2cc(CCl)nc(N)n2)C1
InChIKey: SUPRSYZGGWQBDA-SSDOTTSWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 241.73, ALogP 0.6, HBA 5, HBD 2, PSA 67.07, QED 0.76
Compound (SMILES): CN[C@@H]1CCN(c2cc(CF)nc(N)n2)C1
InChIKey: KFSBKZFMLITCCA-SSDOTTSWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 225.27, ALogP 0.33, HBA 5, HBD 2, PSA 67.07, QED 0.78
Compound (SMILES): CN[C@@H]1CCN(c2cc(C(F)F)nc(N)n2)C1
InChIKey: HDRJFSPYXZSBNU-ZCFIWIBFSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 243.26, ALogP 0.79, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): CN[C@@H]1CCN(c2cc(CC(F)(F)F)nc(N)n2)C1
InChIKey: NCSPHUIPPNRUEE-SSDOTTSWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 275.28, ALogP 0.96, HBA 5, HBD 2, PSA 67.07, QED 0.86
Compound (SMILES): CN[C@@H]1CCN(c2cc(CCC(F)(F)F)nc(N)n2)C1
InChIKey: SERROVVXEUVZJQ-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 289.3, ALogP 1.35, HBA 5, HBD 2, PSA 67.07, QED 0.88
Compound (SMILES): CN[C@@H]1CCN(c2cc(N)nc(C(C)C)n2)C1
InChIKey: KXSAVRSIQRTDOC-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 235.34, ALogP 0.98, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(C(C)C)n2)C1
InChIKey: JBOXBEMBMIBJRE-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 220.32, ALogP 1.4, HBA 4, HBD 1, PSA 41.05, QED 0.84
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NC(C)C)n2)C1
InChIKey: PCWWILBQNYWVFM-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 235.34, ALogP 1.09, HBA 5, HBD 2, PSA 53.08, QED 0.82
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NC(C)C)c2)C1
InChIKey: BVMYJSFGALTWOF-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 234.35, ALogP 1.7, HBA 4, HBD 2, PSA 40.19, QED 0.83
Compound (SMILES): Nc1nc(C2CCCC2)cc(C2CCNCC2)n1
InChIKey: PNSHYGJLUDKQCC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 1547 nM (pChEMBL 5.809999942779541)
Descriptors: MW 246.36, ALogP 2.18, HBA 4, HBD 2, PSA 63.83, QED 0.84
Compound (SMILES): Nc1nc(NC2CCCC2)cc(C2CCNCC2)n1
InChIKey: OHYDSBSSHDUAPM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 261.37, ALogP 1.88, HBA 5, HBD 3, PSA 75.86, QED 0.77
Compound (SMILES): Nc1cc(C2CCNCC2)cc(NC2CCCC2)n1
InChIKey: OUFGIBXSGCFVLS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 260.38, ALogP 2.49, HBA 4, HBD 3, PSA 62.97, QED 0.78
Compound (SMILES): Nc1cc(N2CCNCC2)cc(NC2CCCC2)n1
InChIKey: TUVIRBKPSUGSNV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 261.37, ALogP 1.43, HBA 5, HBD 3, PSA 66.21, QED 0.77
Compound (SMILES): Nc1cc(C2CCNCC2)cc(OC2CCCC2)n1
InChIKey: KVMJFYBVTPMRHB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 261.37, ALogP 2.45, HBA 4, HBD 2, PSA 60.17, QED 0.88
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(=O)c3ccccc3[nH]2)c1O
InChIKey: KYCHBNFKKPEBAS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 393.85, ALogP 3.21, HBA 6, HBD 3, PSA 112.15, QED 0.59
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(=O)c3cccc(Cl)c3[nH]2)c1O
InChIKey: FNWGLVVCYQHNDZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.3, ALogP 3.86, HBA 6, HBD 3, PSA 112.15, QED 0.54
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(=O)c3c([nH]2)CCCC3)c1O
InChIKey: UPSXKIAOQBYGGO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 397.88, ALogP 2.93, HBA 6, HBD 3, PSA 112.15, QED 0.68
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(=O)c3c([nH]2)CCC3)c1O
InChIKey: RNZDPRPLOFMQLN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.86, ALogP 2.54, HBA 6, HBD 3, PSA 112.15, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(=O)c(-c3ccccc3)c[nH]2)c1O
InChIKey: PEWPYVGJHOJOSD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.89, ALogP 3.72, HBA 6, HBD 3, PSA 112.15, QED 0.54
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(=O)cc(-c3ccccc3)[nH]2)c1O
InChIKey: FUWOKHLVNMJRGO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 419.89, ALogP 3.72, HBA 6, HBD 3, PSA 112.15, QED 0.54
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(=O)cc(-c3ccccc3Cl)[nH]2)c1O
InChIKey: OFWNHGRETWZKDQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 454.34, ALogP 4.38, HBA 6, HBD 3, PSA 112.15, QED 0.49
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(=O)cc(-c3ccco3)[nH]2)c1O
InChIKey: GICWJHMSMVEGMM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.85, ALogP 3.31, HBA 7, HBD 3, PSA 125.29, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(=O)cc(-c3cccn3C)[nH]2)c1O
InChIKey: BXTAEAOBDRNKGO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.89, ALogP 3.06, HBA 7, HBD 3, PSA 117.08, QED 0.54
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(=O)cc(Cc3ccccc3)[nH]2)c1O
InChIKey: IRMYNVGQVHHOMV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.92, ALogP 3.65, HBA 6, HBD 3, PSA 112.15, QED 0.51
Compound (SMILES): Cc1cc(=O)nc(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)[nH]1
InChIKey: ZXSSNMSRZHBWAU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.82, ALogP 2.36, HBA 6, HBD 3, PSA 112.15, QED 0.72
Compound (SMILES): CCc1cc(=O)nc(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)[nH]1
InChIKey: ULDVDULVYHEREY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 371.85, ALogP 2.62, HBA 6, HBD 3, PSA 112.15, QED 0.7
Compound (SMILES): CCCc1cc(=O)nc(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)[nH]1
InChIKey: PFAWFZSIASBHCQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.87, ALogP 3.01, HBA 6, HBD 3, PSA 112.15, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: ANPGGCNBNSJETG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Experiment on VEGFR-2 Tyrosine Kinase Inhibitory Activity: The inhibitory activities of the compounds of the present invention against VEGFR-2 tyrosine kinase were analyzed using ADP-Glo kinase assay kit commercially available from Promega. In the principle of the analysis, kinase, a substrate and ATP are reacted with one another, and then ADP-Glo solution is added thereto. The ATP is removed while leaving the produced ADP, and the remaining ADP is converted to ATP by use of a kinase detection reagent, and the ATP is reacted with a luciferin substrate, and the emitted luminescence is measured. Specifically, 5 μl of each compound (5×) was added to each well, and 10 μl of kinase enzyme was added to each well, and then 10 μl of a 1:1 mixture of a kinase substrate and an ATP solution was added to each well (substrate: 5 μg/5 μl; ATP: 20 μM/5 μl). These substances were allowed to react (30° C. and 800 rpm) in a reactor under a light-shielded condition for 30 minutes, and 25 μl of ADP-Glo solution was added to each well and allowed to react under a light-shielded condition for 40 minutes (RT; 150 to 170 rpm). 50 μl of a kinase detection reagent was added to each well and allowed to react under a light-shielded condition for 30 minutes (RT; 150 to 170 rpm), and then the luminescence of each well was measured with a luminometer (Molecular Devices, LMax II 384) and converted to IC50 values.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 489.46, ALogP 5.74, HBA 6, HBD 3, PSA 108.48, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: GVVVKNSBSBPROI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 0.669 nM (pChEMBL 9.180000305175781)
Descriptors: MW 446.47, ALogP 4.59, HBA 7, HBD 3, PSA 132.27, QED 0.36
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C)c(Nc3ncccc3-c3ncnc4[nH]cnc34)c2)ccc1Cl
InChIKey: GHLGXWRGXAEXSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 469.94, ALogP 5.68, HBA 6, HBD 3, PSA 108.48, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: LJXUQKGKTYYFSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 455.91, ALogP 5.37, HBA 6, HBD 3, PSA 108.48, QED 0.33
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C)c(Nc3ncccc3-c3ncnc4[nH]cnc34)c2)c1
InChIKey: GJORKFGZQPJBPU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 451.49, ALogP 4.73, HBA 7, HBD 3, PSA 117.71, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: UHZCQUJTKLRWKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 464.53, ALogP 4.79, HBA 7, HBD 3, PSA 111.72, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)C)c2)cc1Nc1ncccc1-c1ncnc2c1ncn2C
InChIKey: CTNLHENHAALKMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 7.44 nM (pChEMBL 8.130000114440918)
Descriptors: MW 477.57, ALogP 5.85, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): O=C(Nc1cccc(Nc2ncccc2-c2ncnc3[nH]cnc23)c1)C1CC1
InChIKey: UTQHRNZQNHJNAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 371.4, ALogP 3.51, HBA 6, HBD 3, PSA 108.48, QED 0.5
Compound (SMILES): CC(=O)Nc1cc(Nc2ncccc2-c2ncnc3[nH]cnc23)ccc1Cl
InChIKey: JEUUUSWGGIADJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 379.81, ALogP 3.77, HBA 6, HBD 3, PSA 108.48, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1ccoc1
InChIKey: ACIXGVIVJZJKNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 469.43, ALogP 3.83, HBA 8, HBD 3, PSA 138.69, QED 0.34
Compound (SMILES): [O-][S+](c1ccccc1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: LRJPVCBOKXCHNS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 345.42, ALogP 4.77, HBA 3, HBD 1, PSA 56.18, QED 0.54
Compound (SMILES): COc1ccc([S+]([O-])c2c(O)c(-c3cccnc3)cc3ccccc23)cc1
InChIKey: NMOFMDVMKMFXQX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 375.45, ALogP 4.78, HBA 4, HBD 1, PSA 65.41, QED 0.52
Compound (SMILES): COc1cccc([S+]([O-])c2c(O)c(-c3cccnc3)cc3ccccc23)c1
InChIKey: XZLCFJMEOHNYQU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 375.45, ALogP 4.78, HBA 4, HBD 1, PSA 65.41, QED 0.52
Compound (SMILES): COc1ccccc1[S+]([O-])c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: IQZIVGDAZLAQRM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 375.45, ALogP 4.78, HBA 4, HBD 1, PSA 65.41, QED 0.52
Compound (SMILES): [O-][S+](c1ccc(Cl)cc1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: XPLPNRDVLWYSKN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 379.87, ALogP 5.43, HBA 3, HBD 1, PSA 56.18, QED 0.48
Compound (SMILES): [O-][S+](c1cccc(Cl)c1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: CWIAPSOWZXUSHR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 379.87, ALogP 5.43, HBA 3, HBD 1, PSA 56.18, QED 0.48
Compound (SMILES): [O-][S+](c1ccccc1Cl)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: FISNQDXJICEUHH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 379.87, ALogP 5.43, HBA 3, HBD 1, PSA 56.18, QED 0.48
Compound (SMILES): [O-][S+](c1ccc(F)cc1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: JOHSRMVJHDHTDQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 363.41, ALogP 4.91, HBA 3, HBD 1, PSA 56.18, QED 0.53
Compound (SMILES): [O-][S+](c1cccc(F)c1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: TYZCWWNXNCXHAV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 363.41, ALogP 4.91, HBA 3, HBD 1, PSA 56.18, QED 0.53
Compound (SMILES): [O-][S+](c1ccc(OC(F)(F)F)cc1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: BNLVGBADEUVSQI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 429.42, ALogP 5.67, HBA 4, HBD 1, PSA 65.41, QED 0.42
Compound (SMILES): [O-][S+](c1cccc(OC(F)(F)F)c1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: QHNJKNAPTFHGOR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 429.42, ALogP 5.67, HBA 4, HBD 1, PSA 65.41, QED 0.42
Compound (SMILES): [O-][S+](c1ccccc1OC(F)(F)F)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: SOLYYIROZSLVQK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 429.42, ALogP 5.67, HBA 4, HBD 1, PSA 65.41, QED 0.42
Compound (SMILES): [O-][S+](c1ccc(C(F)(F)F)cc1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: QEFKDTKXOPFLDU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 413.42, ALogP 5.79, HBA 3, HBD 1, PSA 56.18, QED 0.43
Compound (SMILES): [O-][S+](c1cccc(C(F)(F)F)c1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: FJWHHVPFHLETMI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 413.42, ALogP 5.79, HBA 3, HBD 1, PSA 56.18, QED 0.43
Compound (SMILES): [O-][S+](c1ccccc1C(F)(F)F)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: KQGICBXGZDTONC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 413.42, ALogP 5.79, HBA 3, HBD 1, PSA 56.18, QED 0.43
Compound (SMILES): N#Cc1cccc([S+]([O-])c2c(O)c(-c3cccnc3)cc3ccccc23)c1
InChIKey: BGDFOIZIRAANPW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 370.43, ALogP 4.65, HBA 4, HBD 1, PSA 79.97, QED 0.53
Compound (SMILES): [O-][S+](c1ccc(Cl)c(Cl)c1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: RETMFBLVLUQPQI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 414.31, ALogP 6.08, HBA 3, HBD 1, PSA 56.18, QED 0.41
Compound (SMILES): [O-][S+](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: ZNYRHDNROGUUFD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 481.42, ALogP 6.81, HBA 3, HBD 1, PSA 56.18, QED 0.26
Compound (SMILES): [O-][S+](c1cc(Cl)cc(Cl)c1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: UXSZYTPHCJCTQM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 414.31, ALogP 6.08, HBA 3, HBD 1, PSA 56.18, QED 0.41
Compound (SMILES): [O-][S+](c1ccc(F)c(Cl)c1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: DGIWZMFJDCOOAM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 397.86, ALogP 5.57, HBA 3, HBD 1, PSA 56.18, QED 0.46
Compound (SMILES): [O-][S+](c1cccs1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: DVLCPQBZOXEWCB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 351.45, ALogP 4.84, HBA 4, HBD 1, PSA 56.18, QED 0.54
Compound (SMILES): COc1cccc2c1CCCC2CCC(=O)N1CCC2(CC1)OCc1ccccc12
InChIKey: IYVASUUKCLZLER-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by scintillation counting analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 405.54, ALogP 4.94, HBA 3, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): COc1cccc2c1CCCC2CCC(=O)N1CCC(c2ccc(F)cc2)CC1
InChIKey: XDNVSYFRDWTFQH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by scintillation counting analysis
Measurement: Ki = 2934 nM (pChEMBL 5.53000020980835)
Descriptors: MW 395.52, ALogP 5.44, HBA 2, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): COc1cccc2c1CCCC2CCC(=O)N1CCC(C2CCCCC2)CC1
InChIKey: WQTFYAJPVRNRPK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.58, ALogP 5.71, HBA 2, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CCC1CCCc3c(OC)cccc31)CC2
InChIKey: YVHZXHYBMOMGNV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 409.53, ALogP 4.5, HBA 4, HBD 0, PSA 48, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(=O)NC1CCCc3c(OC)cccc31)CC2
InChIKey: XMRRSJYVQYHFOP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.51, ALogP 3.26, HBA 5, HBD 1, PSA 60.03, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(=O)N[C@@H]1CCCc3c(OC)cccc31)CC2
InChIKey: XMRRSJYVQYHFOP-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.51, ALogP 3.26, HBA 5, HBD 1, PSA 60.03, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(=O)N[C@H]1CCCc3c(OC)cccc31)CC2
InChIKey: XMRRSJYVQYHFOP-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.51, ALogP 3.26, HBA 5, HBD 1, PSA 60.03, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCc1cn(-c3ccc(F)cc3)c3ccccc13)CC2
InChIKey: GWGRBNDXZUZCBZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 458.58, ALogP 6.17, HBA 4, HBD 0, PSA 26.63, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CCCc1cn(-c3ccc(F)cc3)c3ccccc13)CC2
InChIKey: LPRASSGSTPKTHO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.56, ALogP 5.69, HBA 4, HBD 0, PSA 43.7, QED 0.35