lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cc(Nc2ccc(Cl)cc2Cl)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: RDTXDLNNGRSXJZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-BODIPY from human full length HSP90 alpha expressed in baculovirus-infected Sf9 cells after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 415.28, ALogP 5.3, HBA 4, HBD 3, PSA 72.8, QED 0.4
Compound (SMILES): CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)nc4)cc3)CC2)n1
InChIKey: KRUFEDRQTHOFGS-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 456.57, ALogP 3.95, HBA 8, HBD 0, PSA 98.42, QED 0.53
Compound (SMILES): CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1
InChIKey: NFTMKHWBOINJGM-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.56, ALogP 3.43, HBA 10, HBD 0, PSA 94.74, QED 0.42
Compound (SMILES): CCOC(=O)C(Cc1c(F)cccc1Cl)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: INWVFZRLLMCXOO-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 458.32, ALogP 5.73, HBA 5, HBD 0, PSA 56.49, QED 0.35
Compound (SMILES): CCOC(=O)C(Cc1c(F)cccc1Cl)c1ccnc2c(-c3ccc(S(C)(=O)=O)cc3)cnn12
InChIKey: JUNXVGUJIMNTOV-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 501.97, ALogP 4.48, HBA 7, HBD 0, PSA 90.63, QED 0.35
Compound (SMILES): CCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(C3CCN(C(=O)OC(C)(C)C)CC3)cnn12
InChIKey: NQRCCEJGRLKTQC-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 492.62, ALogP 4.91, HBA 7, HBD 0, PSA 86.03, QED 0.45
Compound (SMILES): CCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3nc(C(C)C)no3)cnn12
InChIKey: CJIWAPAKTUAZDV-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 419.49, ALogP 3.97, HBA 8, HBD 0, PSA 95.41, QED 0.42
Compound (SMILES): CCOC(=O)C(C)(Cc1ccc(S(C)(=O)=O)cc1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: VDNHQORIQOKFQK-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498, ALogP 4.52, HBA 7, HBD 0, PSA 90.63, QED 0.35
Compound (SMILES): CCOC(=O)C(C)(CC1CCN(S(C)(=O)=O)CC1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: SUUWVLAQBRQFNT-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 505.04, ALogP 3.93, HBA 7, HBD 0, PSA 93.87, QED 0.45
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: YPYWYMKYEXLQSN-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 405.89, ALogP 4.94, HBA 5, HBD 0, PSA 56.49, QED 0.43
Compound (SMILES): CCOC(=O)C(c1ccccc1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: AYNDWTZJYBGAPE-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 391.86, ALogP 4.74, HBA 5, HBD 0, PSA 56.49, QED 0.46
Compound (SMILES): CCOC(=O)C(C)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: BOXWOZZJLLOCEA-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 329.79, ALogP 3.72, HBA 5, HBD 0, PSA 56.49, QED 0.68
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)c1ccnc2c(-c3ccccc3)cnn12
InChIKey: HSLNUZQMGVVRRE-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 371.44, ALogP 4.29, HBA 5, HBD 0, PSA 56.49, QED 0.47
Compound (SMILES): Fc1cccc(Cl)c1CCc1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: BHSNKLTYEWRKTN-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.26, ALogP 5.63, HBA 3, HBD 0, PSA 30.19, QED 0.46
Compound (SMILES): CCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: UPYCDEKRPGYCAF-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.91, ALogP 5.11, HBA 5, HBD 0, PSA 56.49, QED 0.41
Compound (SMILES): CCOC(=O)[C@](C)(Cc1ccccc1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: UPYCDEKRPGYCAF-XMMPIXPASA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 overexpressed in CHO cells assessed as stimulation of cAMP production by HTRF assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 419.91, ALogP 5.11, HBA 5, HBD 0, PSA 56.49, QED 0.41
Compound (SMILES): CCOC(=O)[C@@](C)(Cc1ccccc1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: UPYCDEKRPGYCAF-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.91, ALogP 5.11, HBA 5, HBD 0, PSA 56.49, QED 0.41
Compound (SMILES): CCCC(Cc1ccccc1)(C(=O)OCC)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: YWZUYHIAJSTNIS-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 447.97, ALogP 5.89, HBA 5, HBD 0, PSA 56.49, QED 0.32
Compound (SMILES): CCOC(=O)C(C)(Cc1ccc(C)cc1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: WUCYYMBCEXEYCM-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 433.94, ALogP 5.42, HBA 5, HBD 0, PSA 56.49, QED 0.38
Compound (SMILES): CCOC(=O)C(C)(Cc1cccc(C)c1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: FIERNNYTPMWRMS-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 433.94, ALogP 5.42, HBA 5, HBD 0, PSA 56.49, QED 0.38
Compound (SMILES): CCOC(=O)C(C)(Cc1ccccc1C)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: UOQLXASQSQZGME-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 433.94, ALogP 5.42, HBA 5, HBD 0, PSA 56.49, QED 0.38
Compound (SMILES): CCOC(=O)C(C)(CC(C)C)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: CPFRWWVBDZSMHO-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 385.89, ALogP 4.92, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): CCOC(=O)C(C)(CC1CCOCC1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: YQBJELZDUAJILG-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 427.93, ALogP 4.69, HBA 6, HBD 0, PSA 65.72, QED 0.53
Compound (SMILES): CCOC(=O)C(C)(Cc1cccnc1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: LGNQLODAJVVOQC-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 420.9, ALogP 4.51, HBA 6, HBD 0, PSA 69.38, QED 0.43
Compound (SMILES): CCOC(=O)C(C)(Cc1cscn1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: IVJRZRSBXQWURK-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 426.93, ALogP 4.57, HBA 7, HBD 0, PSA 69.38, QED 0.42
Compound (SMILES): CCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3cccc(Cl)c3)cnn12
InChIKey: AANQFGKCUNPFMY-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.91, ALogP 5.11, HBA 5, HBD 0, PSA 56.49, QED 0.41
Compound (SMILES): CCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccccc3Cl)cnn12
InChIKey: LMLXWAXYSRKAEI-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 419.91, ALogP 5.11, HBA 5, HBD 0, PSA 56.49, QED 0.41
Compound (SMILES): CCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(Cc3ccc(Cl)cc3)cnn12
InChIKey: DWYZJJPJIJRMGT-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.94, ALogP 5.04, HBA 5, HBD 0, PSA 56.49, QED 0.38
Compound (SMILES): CCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(Cl)nc3)cnn12
InChIKey: YLLCNIUQXKBEEB-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 420.9, ALogP 4.51, HBA 6, HBD 0, PSA 69.38, QED 0.34
Compound (SMILES): CCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIKey: NCSDOKWVLNDFKG-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.46, ALogP 5.48, HBA 5, HBD 0, PSA 56.49, QED 0.36
Compound (SMILES): CCOC(=O)[C@](C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIKey: NCSDOKWVLNDFKG-XMMPIXPASA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 overexpressed in CHO cells assessed as stimulation of cAMP production by HTRF assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 453.46, ALogP 5.48, HBA 5, HBD 0, PSA 56.49, QED 0.36
Compound (SMILES): CCOC(=O)[C@@](C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIKey: NCSDOKWVLNDFKG-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 453.46, ALogP 5.48, HBA 5, HBD 0, PSA 56.49, QED 0.36
Compound (SMILES): COCCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: QNZGOCDWNPUGBT-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.94, ALogP 4.74, HBA 6, HBD 0, PSA 65.72, QED 0.29
Compound (SMILES): COCCN(C)C(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIKey: VIMRYZSSMLZOQX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at GPR119 in mouse GLUTag cells assessed as stimulation of GLP1 secretion by CRE-luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 496.53, ALogP 5.02, HBA 5, HBD 0, PSA 59.73, QED 0.34
Compound (SMILES): CC(=O)NC(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIKey: CBVWEXBYSSNIJH-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 438.45, ALogP 5.01, HBA 4, HBD 1, PSA 59.29, QED 0.48
Compound (SMILES): Cc1cnc(C(C)(Cc2ccccc2)c2ccnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)o1
InChIKey: KOSMUCJDEWFGAX-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 462.48, ALogP 6.26, HBA 5, HBD 0, PSA 56.22, QED 0.31
Compound (SMILES): CC(Cc1ccccc1)(c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12)S(C)(=O)=O
InChIKey: ILEQZAIZTBXKOM-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 459.49, ALogP 4.92, HBA 5, HBD 0, PSA 64.33, QED 0.43
Compound (SMILES): CCOC(=O)[C@](C)(Cc1ccccc1)c1cnnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIKey: KDQVKAHGJRGYKP-HSZRJFAPSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 overexpressed in CHO cells assessed as stimulation of cAMP production by HTRF assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 454.45, ALogP 4.87, HBA 6, HBD 0, PSA 69.38, QED 0.39
Compound (SMILES): CCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(Cl)cc3)ncn12
InChIKey: JKXBJTITQZWKLT-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 419.91, ALogP 5.11, HBA 5, HBD 0, PSA 56.49, QED 0.41
Compound (SMILES): CCOC(=O)C(C)(Cc1ccccc1)c1csc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: BBEDZQIJJGXNCF-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 424.95, ALogP 5.78, HBA 5, HBD 0, PSA 43.6, QED 0.37
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)C1=NC=NC2C1N=CN2c1ccc(OC(F)(F)F)cc1
InChIKey: RHYIQRLLDJSZDP-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 stimulation of cAMP production by HTRF assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 458.44, ALogP 4.03, HBA 7, HBD 0, PSA 75.85, QED 0.59
Compound (SMILES): c1ccc(C2=Nc3ccccc3SC(c3cccs3)C2)cc1
InChIKey: ZTEYFKCVKUXXFR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BCh iodide as substrate preincubated for 15 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 321.47, ALogP 6.11, HBA 3, HBD 0, PSA 12.36, QED 0.55
Compound (SMILES): Cc1ccc(C2CC(c3cccc(O)c3)=Nc3ccccc3S2)c(C)c1
InChIKey: PKSIWYZTULQELZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BCh iodide as substrate preincubated for 15 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 359.49, ALogP 6.37, HBA 3, HBD 1, PSA 32.59, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(C2CC(c3ccccc3O)=Nc3ccccc3S2)cc1
InChIKey: METQHUQODPPTSW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BCh iodide as substrate preincubated for 15 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 376.44, ALogP 5.66, HBA 5, HBD 1, PSA 75.73, QED 0.47
Compound (SMILES): CCSc1ccccc1-c1cnc(-c2ccsc2)[nH]1
InChIKey: UXJIHPBKIQGEND-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BCh iodide as substrate preincubated for 15 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 286.43, ALogP 4.92, HBA 3, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): Cc1cccc(-c2[nH]c(COc3ccccc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: UIFMOLLSWLJTOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 382.43, ALogP 4.07, HBA 6, HBD 1, PSA 80.99, QED 0.5
Compound (SMILES): Cc1cccc(-c2[nH]c(CSc3ccccc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: BBJVIVDHNWVMFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 398.5, ALogP 4.78, HBA 6, HBD 1, PSA 71.76, QED 0.43
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: BAYDLRQIJDJZJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 381.44, ALogP 4.1, HBA 6, HBD 2, PSA 83.79, QED 0.48
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3Cl)nc2-c2ccc3ncnn3c2)n1
InChIKey: BMYPYGNBHKAZIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.89, ALogP 4.76, HBA 6, HBD 2, PSA 83.79, QED 0.43
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3Br)nc2-c2ccc3ncnn3c2)n1
InChIKey: SJOMJTKWXZEYKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.34, ALogP 4.86, HBA 6, HBD 2, PSA 83.79, QED 0.39
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3C)nc2-c2ccc3ncnn3c2)n1
InChIKey: MRKBGLMXPIGFPN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 395.47, ALogP 4.41, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): CCc1ccccc1NCc1nc(-c2ccc3ncnn3c2)c(-c2cccc(C)n2)[nH]1
InChIKey: DFAJKPSCTMTXGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 409.5, ALogP 4.66, HBA 6, HBD 2, PSA 83.79, QED 0.43
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3C(C)C)nc2-c2ccc3ncnn3c2)n1
InChIKey: GSOVXSPCAUCYIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.52, ALogP 5.23, HBA 6, HBD 2, PSA 83.79, QED 0.39
Compound (SMILES): COc1ccccc1NCc1nc(-c2ccc3ncnn3c2)c(-c2cccc(C)n2)[nH]1
InChIKey: ZBIRZMVPLGYXSE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 411.47, ALogP 4.11, HBA 7, HBD 2, PSA 93.02, QED 0.44
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3OC(F)(F)F)nc2-c2ccc3ncnn3c2)n1
InChIKey: KSAJKGGLCQOARZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 465.44, ALogP 5, HBA 7, HBD 2, PSA 93.02, QED 0.37
Compound (SMILES): CSc1ccccc1NCc1nc(-c2ccc3ncnn3c2)c(-c2cccc(C)n2)[nH]1
InChIKey: XCZVLCKUZLMMGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 427.54, ALogP 4.82, HBA 7, HBD 2, PSA 83.79, QED 0.38
Compound (SMILES): C=Cc1ccccc1NCc1nc(-c2ccc3ncnn3c2)c(-c2cccc(C)n2)[nH]1
InChIKey: ZMIRJMCWYXWXDU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 407.48, ALogP 4.74, HBA 6, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3C#N)nc2-c2ccc3ncnn3c2)n1
InChIKey: XXUZULSNABXNTM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 406.45, ALogP 3.97, HBA 7, HBD 2, PSA 107.58, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3C(N)=O)nc2-c2ccc3ncnn3c2)n1
InChIKey: MRFQOICMCDPFOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 424.47, ALogP 3.2, HBA 7, HBD 3, PSA 126.88, QED 0.38
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3NS(C)(=O)=O)nc2-c2ccc3ncnn3c2)n1
InChIKey: INIGXJNIJGECHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 474.55, ALogP 3.47, HBA 8, HBD 3, PSA 129.96, QED 0.33
Compound (SMILES): CC(=O)Nc1ccccc1NCc1nc(-c2ccc3ncnn3c2)c(-c2cccc(C)n2)[nH]1
InChIKey: XPKPYGSHMFOUGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.5, ALogP 4.06, HBA 7, HBD 3, PSA 112.89, QED 0.37
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: COZUKVUBSCQZGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(Cl)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: CEXJBZFYQTYDOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 415.89, ALogP 4.76, HBA 6, HBD 2, PSA 83.79, QED 0.43
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(Br)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: BVTHZDXMHJBZAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 460.34, ALogP 4.86, HBA 6, HBD 2, PSA 83.79, QED 0.39
Compound (SMILES): Cc1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1
InChIKey: VGZURWBDIUDKNM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 395.47, ALogP 4.41, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): CCc1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1
InChIKey: PGRHZTBEICPEBM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 409.5, ALogP 4.66, HBA 6, HBD 2, PSA 83.79, QED 0.43
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(C(C)C)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: UHMNRFDJJZPMTE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 423.52, ALogP 5.23, HBA 6, HBD 2, PSA 83.79, QED 0.39
Compound (SMILES): COc1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1
InChIKey: QCYZWZQAUQXIEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 411.47, ALogP 4.11, HBA 7, HBD 2, PSA 93.02, QED 0.44
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(OC(F)(F)F)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: IMQRUKOBXNFXSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 465.44, ALogP 5, HBA 7, HBD 2, PSA 93.02, QED 0.37
Compound (SMILES): CSc1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1
InChIKey: BRFBWBYMLHDXOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 427.54, ALogP 4.82, HBA 7, HBD 2, PSA 83.79, QED 0.38
Compound (SMILES): C=Cc1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1
InChIKey: SMOMKQGPMBXGNI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 407.48, ALogP 4.74, HBA 6, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: KEADGKSQIBFYEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 406.45, ALogP 3.97, HBA 7, HBD 2, PSA 107.58, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: VYYFIJDUJMKSPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 424.47, ALogP 3.2, HBA 7, HBD 3, PSA 126.88, QED 0.38
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(CC#N)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: ZHNIIDZRMBVNFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 420.48, ALogP 4.17, HBA 7, HBD 2, PSA 107.58, QED 0.43
Compound (SMILES): CC(=O)c1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1
InChIKey: LCPJMXAFVJTRHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 423.48, ALogP 4.3, HBA 7, HBD 2, PSA 100.86, QED 0.39
Compound (SMILES): COC(=O)c1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1
InChIKey: RWCTXBFEMGKAHM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 439.48, ALogP 3.89, HBA 8, HBD 2, PSA 110.09, QED 0.39
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(NS(C)(=O)=O)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: VWPJWDZHEMCUOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 474.55, ALogP 3.47, HBA 8, HBD 3, PSA 129.96, QED 0.33
Compound (SMILES): CC(=O)Nc1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1
InChIKey: ZJHDMVLYQMZNEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.5, ALogP 4.06, HBA 7, HBD 3, PSA 112.89, QED 0.37
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(F)cc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: CQTXNDVEQYBQPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(Cl)cc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: DEZJFFLVFOGZRI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 415.89, ALogP 4.76, HBA 6, HBD 2, PSA 83.79, QED 0.43
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(Br)cc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: LIQLMEMAXFUGAZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.34, ALogP 4.86, HBA 6, HBD 2, PSA 83.79, QED 0.39
Compound (SMILES): Cc1ccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1
InChIKey: AIVRYRUTCDXZNB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 4.41, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(C(C)C)cc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: QXRMTDMQKMDKPR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.52, ALogP 5.23, HBA 6, HBD 2, PSA 83.79, QED 0.39
Compound (SMILES): COc1ccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1
InChIKey: QCRDKNSKMJDRKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 4.11, HBA 7, HBD 2, PSA 93.02, QED 0.44
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(OC(F)(F)F)cc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: WNWVWXWJQFXHKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.44, ALogP 5, HBA 7, HBD 2, PSA 93.02, QED 0.37
Compound (SMILES): CSc1ccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1
InChIKey: WZLHVOLGIMEYJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.54, ALogP 4.82, HBA 7, HBD 2, PSA 83.79, QED 0.38
Compound (SMILES): C=Cc1ccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1
InChIKey: BJFDIYJUPKROCP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.48, ALogP 4.74, HBA 6, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(C#N)cc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: BNSREOCHWQWSGK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 406.45, ALogP 3.97, HBA 7, HBD 2, PSA 107.58, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(C(N)=O)cc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: JRYADAKPPAVHMT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.47, ALogP 3.2, HBA 7, HBD 3, PSA 126.88, QED 0.38
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(CC#N)cc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: KIYHEWNYTKPFKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.48, ALogP 4.17, HBA 7, HBD 2, PSA 107.58, QED 0.43
Compound (SMILES): CC(=O)c1ccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1
InChIKey: QXWGKXZLGSMBSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.48, ALogP 4.3, HBA 7, HBD 2, PSA 100.86, QED 0.39
Compound (SMILES): COC(=O)c1ccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1
InChIKey: ROQACMUXVQNRCG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.48, ALogP 3.89, HBA 8, HBD 2, PSA 110.09, QED 0.39
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(NS(C)(=O)=O)cc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: YHMPCFGVBMBHPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.55, ALogP 3.47, HBA 8, HBD 3, PSA 129.96, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1
InChIKey: UIXBIPMOCYLDGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.5, ALogP 4.06, HBA 7, HBD 3, PSA 112.89, QED 0.37
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(F)c3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: YHUQKNYNUQCOER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 417.42, ALogP 4.38, HBA 6, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(Cl)c3Cl)nc2-c2ccc3ncnn3c2)n1
InChIKey: YPKWYJQKZNMMDE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 450.33, ALogP 5.41, HBA 6, HBD 2, PSA 83.79, QED 0.37
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(C)c3C)nc2-c2ccc3ncnn3c2)n1
InChIKey: POKJJRUSIQONQP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 409.5, ALogP 4.72, HBA 6, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): COc1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1OC
InChIKey: MUTJCXUBGZQQEN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 441.5, ALogP 4.12, HBA 8, HBD 2, PSA 102.25, QED 0.39
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(C#N)c3C#N)nc2-c2ccc3ncnn3c2)n1
InChIKey: MJYZXWGXFVSQDE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 431.46, ALogP 3.85, HBA 8, HBD 2, PSA 131.37, QED 0.43
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(F)c(F)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: KKKXDORGDHNDFG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 417.42, ALogP 4.38, HBA 6, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(Cl)c(Cl)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: PXJFEZUZRQFSMC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 450.33, ALogP 5.41, HBA 6, HBD 2, PSA 83.79, QED 0.37
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(C)c(C)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: SQJHFUVNLSNKRX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 409.5, ALogP 4.72, HBA 6, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): COc1ccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1OC
InChIKey: VMFODMXFJCDEFG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 441.5, ALogP 4.12, HBA 8, HBD 2, PSA 102.25, QED 0.39
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(F)cc(F)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: MFIQSIKORGZOQM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 417.42, ALogP 4.38, HBA 6, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(Cl)cc(Cl)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: VOTWPIRMRSHLOH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 450.33, ALogP 5.41, HBA 6, HBD 2, PSA 83.79, QED 0.37
Compound (SMILES): Cc1cc(C)cc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1
InChIKey: BDKALHLZUBHZCK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 409.5, ALogP 4.72, HBA 6, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): COc1cc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc(OC)c1
InChIKey: BNNWZGOUJUVYIT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 441.5, ALogP 4.12, HBA 8, HBD 2, PSA 102.25, QED 0.39