lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3ccccc3)cc2-c2ccc3ncnn3c2)n1
InChIKey: LASDRZSKVSSTHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38-alpha expressed in Escherichia coli using ATF2 as substrate by radioisotope-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.45, ALogP 3.6, HBA 7, HBD 1, PSA 90, QED 0.48
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3ccccc3F)cc2-c2ccc3ncnn3c2)n1
InChIKey: CBMSONXQCKJZMA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38-alpha expressed in Escherichia coli using ATF2 as substrate by radioisotope-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.44, ALogP 3.74, HBA 7, HBD 1, PSA 90, QED 0.46
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: GELDVSOPZYZMDP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST-fused recombinant human ALK5 expressed in baculovirus-infected insect Sf9 cells using casein as substrate by radioisotope-based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 434.46, ALogP 3.47, HBA 8, HBD 1, PSA 113.79, QED 0.45
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3cccc(C(N)=O)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: UHUSHIOIJAXDND-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST-fused recombinant human ALK5 expressed in baculovirus-infected insect Sf9 cells using casein as substrate by radioisotope-based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 452.48, ALogP 2.7, HBA 8, HBD 2, PSA 133.09, QED 0.41
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3ccccc3F)cc2-c2ccc3ncnn3c2)n1
InChIKey: OLPZCEMLNOKNSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38-alpha expressed in Escherichia coli using ATF2 as substrate by radioisotope-based assay
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 443.51, ALogP 4.54, HBA 7, HBD 1, PSA 72.93, QED 0.4
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: HMSOXHQGIBFTQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38-alpha expressed in Escherichia coli using ATF2 as substrate by radioisotope-based assay
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 450.53, ALogP 4.27, HBA 8, HBD 1, PSA 96.72, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2ccco2)=CC1c1ccc(C)cc1
InChIKey: IKKJCCCVAMWPPE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 323.39, ALogP 4.15, HBA 4, HBD 1, PSA 51.47, QED 0.86
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2nc(CCOCc3ccc(F)cc3)cs2)n(-c2ccc(CC(=O)O)cc2)n1
InChIKey: LVQACGVZQVZERP-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 551.64, ALogP 5.8, HBA 7, HBD 3, PSA 118.37, QED 0.21
Compound (SMILES): CCOCCNc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)c1
InChIKey: GITDAMOZKGMYFL-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 600.76, ALogP 6.13, HBA 8, HBD 3, PSA 101.91, QED 0.17
Compound (SMILES): CCC(=O)Nc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)c1
InChIKey: MTZXACFSSRTFNH-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 584.72, ALogP 6.03, HBA 7, HBD 3, PSA 109.75, QED 0.22
Compound (SMILES): O=C(Nc1ccc(OCCN2CCOCC2)c2ccccc12)c1cc(F)cc(N2CCOCC2)c1
InChIKey: SEPXXPRIUVSBJV-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 479.55, ALogP 3.78, HBA 6, HBD 1, PSA 63.27, QED 0.56
Compound (SMILES): CSc1ccc(-c2nc3cnccn3c2NC2CCCCC2)cc1
InChIKey: HQUJMXZSWOIGFN-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 338.48, ALogP 4.86, HBA 5, HBD 1, PSA 42.22, QED 0.69
Compound (SMILES): COc1ccccc1NC(=O)c1sc2nc(C)c(C(=O)Nc3ccc(C)cc3C)c(-c3ccc(NC(C)=O)cc3)c2c1N
InChIKey: PIGPQQPVHZXNKR-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 593.71, ALogP 6.94, HBA 7, HBD 4, PSA 135.44, QED 0.16
Compound (SMILES): CCCS(=O)(=O)N1CC=C(c2ccc3c(c2)CC(C2CCN(Cc4ccccc4)CC2)O3)CC1
InChIKey: VYSGCRDWVFIYTA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing Flp-In-T-Rex assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 480.67, ALogP 4.73, HBA 4, HBD 0, PSA 49.85, QED 0.57
Compound (SMILES): CCCS(=O)(=O)N1CC=C(c2ccc3c(c2)CC(C2CCN(C(=O)OC(C)C)CC2)O3)CC1
InChIKey: IASOXBUPYJVERA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing Flp-In-T-Rex assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 476.64, ALogP 4.08, HBA 5, HBD 0, PSA 76.15, QED 0.62
Compound (SMILES): CCCS(=O)(=O)N1CC=C(c2ccc3c(c2)CC(C2CCN(S(=O)(=O)CCC)CC2)O3)CC1
InChIKey: ZPBFFPBCFJFRPJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing Flp-In-T-Rex assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 1003 nM (pChEMBL 6)
Descriptors: MW 496.7, ALogP 3.27, HBA 5, HBD 0, PSA 83.99, QED 0.55
Compound (SMILES): CCCS(=O)(=O)N1CC=C(c2ccc3c(c2)CC(C2CCN(C(=O)OC4CCCCC4)CC2)O3)CC1
InChIKey: QGMBKENQJILTEB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing Flp-In-T-Rex assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 516.7, ALogP 5, HBA 5, HBD 0, PSA 76.15, QED 0.53
Compound (SMILES): CCCS(=O)(=O)N1CC=C(c2ccc3c(c2)CC(C2CCN(c4ncc(Cl)cn4)CC2)O3)CC1
InChIKey: XDKCOMGVQZUKBN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing Flp-In-T-Rex assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 503.07, ALogP 4.18, HBA 6, HBD 0, PSA 75.63, QED 0.59
Compound (SMILES): CCCS(=O)(=O)N1CC=C(c2ccc3c(c2)CC(C2CCN(c4ncc(C(F)(F)F)cn4)CC2)O3)CC1
InChIKey: OJQMXDUETVOTAM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing Flp-In-T-Rex assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 536.62, ALogP 4.54, HBA 6, HBD 0, PSA 75.63, QED 0.54
Compound (SMILES): CCCS(=O)(=O)N1CC=C(c2ccc3c(c2)CC(C2CCN(c4ncc(C5CC5)cn4)CC2)O3)CC1
InChIKey: QZSGQPLGMORIGT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing Flp-In-T-Rex assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 508.69, ALogP 4.4, HBA 6, HBD 0, PSA 75.63, QED 0.55
Compound (SMILES): CCCS(=O)(=O)N1CC=C(c2ccc3c(c2)CC(C2CCN(c4ccc(C(F)(F)F)cn4)CC2)O3)CC1
InChIKey: DQXXSMOSTVQXSK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing Flp-In-T-Rex assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 535.63, ALogP 5.15, HBA 5, HBD 0, PSA 62.74, QED 0.51
Compound (SMILES): CCCc1cnc(N2CCC(C3Cc4cc(C5=CCN(S(=O)(=O)CCC)CC5)ccc4O3)CC2)nc1
InChIKey: JZSHQAUXPDNFHH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing Flp-In-T-Rex assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 510.7, ALogP 4.48, HBA 6, HBD 0, PSA 75.63, QED 0.52
Compound (SMILES): CCCc1cnc(N2CCC(C3Cc4cc(-c5ccc(S(C)(=O)=O)cc5F)ccc4O3)CC2)nc1
InChIKey: MDCOIDBGBQWHFK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing Flp-In-T-Rex assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 495.62, ALogP 4.86, HBA 6, HBD 0, PSA 72.39, QED 0.49
Compound (SMILES): CCCc1cnc(N2CCC(C3Cc4cc(N5CCN(S(=O)(=O)CCC)CC5)ccc4O3)CC2)nc1
InChIKey: ZOWRPEAJYNOQHD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing Flp-In-T-Rex assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 513.71, ALogP 3.51, HBA 7, HBD 0, PSA 78.87, QED 0.53
Compound (SMILES): CCCc1cnc(N2CCC(C3Cc4cc(C5CCN(S(=O)(=O)CCC)CC5)ccc4O3)CC2)nc1
InChIKey: VUSKVLRLUSEHMP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing Flp-In-T-Rex assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 512.72, ALogP 4.57, HBA 6, HBD 0, PSA 75.63, QED 0.52
Compound (SMILES): CCCc1cnc(N2CCC(C3Cc4c(ccc(C5=CCN(S(=O)(=O)CCC)CC5)c4F)O3)CC2)nc1
InChIKey: PTPNJFIDUNZFMA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing Flp-In-T-Rex assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 528.69, ALogP 4.62, HBA 6, HBD 0, PSA 75.63, QED 0.5
Compound (SMILES): CCCc1cnc(N2CCC(C3Cc4cc(C5=CCN(S(=O)(=O)CCC)CC5)cc(F)c4O3)CC2)nc1
InChIKey: MRVUVKYVTCMVPN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing Flp-In-T-Rex assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 528.69, ALogP 4.62, HBA 6, HBD 0, PSA 75.63, QED 0.5
Compound (SMILES): CCCc1cnc(N2CCC(C3Cc4c(F)c(C5=CCN(S(=O)(=O)CCC)CC5)cc(F)c4O3)CC2)nc1
InChIKey: JIPNDUPRBGRSEZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing Flp-In-T-Rex assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 546.68, ALogP 4.76, HBA 6, HBD 0, PSA 75.63, QED 0.48
Compound (SMILES): CCCc1cnc(N2CCC(C3(C)Cc4cc(C5=CCN(S(=O)(=O)CCC)CC5)ccc4O3)CC2)nc1
InChIKey: IUUFBIKIBRLDFT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing Flp-In-T-Rex assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 524.73, ALogP 4.87, HBA 6, HBD 0, PSA 75.63, QED 0.49
Compound (SMILES): CCCc1cnc(N2CCC(C3Cc4cc(C5=CCN(S(=O)(=O)CCCO)CC5)cc(F)c4O3)CC2)nc1
InChIKey: UOHKDTYTDYSZSF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing Flp-In-T-Rex assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 544.69, ALogP 3.59, HBA 7, HBD 1, PSA 95.86, QED 0.52
Compound (SMILES): CCCc1cnc(N2CCC(C3Cc4cc(C5=CCN(S(=O)(=O)CCCCO)CC5)cc(F)c4O3)CC2)nc1
InChIKey: XHSHAXCLOWPGEZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing Flp-In-T-Rex assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 558.72, ALogP 3.98, HBA 7, HBD 1, PSA 95.86, QED 0.44
Compound (SMILES): CCCc1cnc(N2CCC(C3Cc4c(F)c(C5=CCN(S(=O)(=O)CCCO)CC5)cc(F)c4O3)CC2)nc1
InChIKey: ZVYNOWNEQAVZAL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing Flp-In-T-Rex assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 562.68, ALogP 3.73, HBA 7, HBD 1, PSA 95.86, QED 0.5
Compound (SMILES): CCCc1cnc(N2CCC(C3Cc4c(F)c(C5=CCN(S(=O)(=O)CCC(C)(C)O)CC5)cc(F)c4O3)CC2)nc1
InChIKey: RLNJMHMBIJOATD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing Flp-In-T-Rex assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 590.74, ALogP 4.51, HBA 7, HBD 1, PSA 95.86, QED 0.46
Compound (SMILES): CCCc1cnc(N2CCC(C3(C)Cc4cc(C5=CCN(S(=O)(=O)CCCO)CC5)ccc4O3)CC2)nc1
InChIKey: PHOISNUGBIDGLQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing Flp-In-T-Rex assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 540.73, ALogP 3.84, HBA 7, HBD 1, PSA 95.86, QED 0.52
Compound (SMILES): CCCc1cnc(N2CCC(C3(C)Cc4cc(C5=CCN(S(=O)(=O)CCCCO)CC5)ccc4O3)CC2)nc1
InChIKey: UGCOTKWHZOAJOP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-expressing Flp-In-T-Rex assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 554.76, ALogP 4.23, HBA 7, HBD 1, PSA 95.86, QED 0.44
Compound (SMILES): O=C(NC[C@H](O)CO)c1ncncc1Nc1ccc(I)cc1F
InChIKey: UDNBJJYTYGBAIK-VIFPVBQESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 432.19, ALogP 1.05, HBA 6, HBD 4, PSA 107.37, QED 0.51
Compound (SMILES): O=C(NC[C@@H](O)CO)c1ncncc1Nc1ccc(I)cc1F
InChIKey: UDNBJJYTYGBAIK-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.19, ALogP 1.05, HBA 6, HBD 4, PSA 107.37, QED 0.51
Compound (SMILES): O=C(NCCO)c1ncncc1Nc1ccc(I)cc1F
InChIKey: URAXWUIKOKKDBK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.17, ALogP 1.69, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): O=C(NCCCO)c1ncncc1Nc1ccc(I)cc1F
InChIKey: UJOHMVNVNZUHCV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 416.19, ALogP 2.08, HBA 5, HBD 3, PSA 87.14, QED 0.5
Compound (SMILES): O=C(NOCCO)c1ncncc1Nc1ccc(I)cc1F
InChIKey: FFDZLMHYFUQZSC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 513.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 418.17, ALogP 1.62, HBA 6, HBD 3, PSA 96.37, QED 0.38
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ncncc1Nc1ccc(I)cc1F
InChIKey: MIYWBGNFRMYPAU-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 448.19, ALogP 0.98, HBA 7, HBD 4, PSA 116.6, QED 0.37
Compound (SMILES): O=C(NOC[C@@H](O)CO)c1ncncc1Nc1ccc(I)cc1F
InChIKey: MIYWBGNFRMYPAU-VIFPVBQESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 448.19, ALogP 0.98, HBA 7, HBD 4, PSA 116.6, QED 0.37
Compound (SMILES): O=C(NC(CO)CO)c1ncncc1Nc1ccc(I)cc1F
InChIKey: MDDNDJOIPTWYHD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 432.19, ALogP 1.05, HBA 6, HBD 4, PSA 107.37, QED 0.51
Compound (SMILES): Cc1ncc(Nc2ccc(I)cc2F)c(C(=O)NC[C@H](O)CO)n1
InChIKey: OGVOOJOLLOWNCI-JTQLQIEISA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 138.5 nM (pChEMBL 6.860000133514404)
Descriptors: MW 446.22, ALogP 1.36, HBA 6, HBD 4, PSA 107.37, QED 0.5
Compound (SMILES): Cc1ncc(Nc2ccc(I)cc2F)c(C(=O)NC[C@@H](O)CO)n1
InChIKey: OGVOOJOLLOWNCI-SNVBAGLBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.22, ALogP 1.36, HBA 6, HBD 4, PSA 107.37, QED 0.5
Compound (SMILES): O=C(NC[C@H](O)CO)c1nc(Cl)ncc1Nc1ccc(I)cc1F
InChIKey: CDGIQRUGHAEJFI-QMMMGPOBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 466.64, ALogP 1.7, HBA 6, HBD 4, PSA 107.37, QED 0.38
Compound (SMILES): Cc1ncnc(C(=O)NC[C@H](O)CO)c1Nc1ccc(I)cc1F
InChIKey: SGXVOUXRHHAVAA-JTQLQIEISA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 446.22, ALogP 1.36, HBA 6, HBD 4, PSA 107.37, QED 0.5
Compound (SMILES): Cc1ncc(Nc2ccc(I)cc2F)c(C(=O)N[C@@H]2CCC[C@@H](O)[C@H]2O)n1
InChIKey: SXSCQJPLJJVMHC-UNEWFSDZSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 486.29, ALogP 2.28, HBA 6, HBD 4, PSA 107.37, QED 0.49
Compound (SMILES): O=C(NC[C@H](O)CO)c1ncncc1Nc1ccccc1F
InChIKey: NHENPLJFOBYPLE-VIFPVBQESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 306.3, ALogP 0.44, HBA 6, HBD 4, PSA 107.37, QED 0.62
Compound (SMILES): O=c1c2c(Nc3ccc(I)cc3F)cncc2ncn1C[C@H](O)CO
InChIKey: UNDDRDUPXYCODB-JTQLQIEISA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 456.21, ALogP 1.63, HBA 7, HBD 3, PSA 100.27, QED 0.51
Compound (SMILES): O=c1c2c(Nc3ccc(I)cc3F)cncc2ncn1C[C@@H](O)CO
InChIKey: UNDDRDUPXYCODB-SNVBAGLBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 456.21, ALogP 1.63, HBA 7, HBD 3, PSA 100.27, QED 0.51
Compound (SMILES): O=c1c2c(Nc3ccc(I)cc3F)cnc(Cl)c2ncn1C[C@H](O)CO
InChIKey: JZZCGVSELPRDFD-VIFPVBQESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 490.66, ALogP 2.29, HBA 7, HBD 3, PSA 100.27, QED 0.37
Compound (SMILES): Cc1ncc2ncn(C[C@H](O)CO)c(=O)c2c1Nc1ccc(I)cc1F
InChIKey: LXTBIVHVQWCVQI-NSHDSACASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 470.24, ALogP 1.94, HBA 7, HBD 3, PSA 100.27, QED 0.49
Compound (SMILES): O=c1c2c(Nc3ccc(I)cc3F)cncc2cnn1C[C@H](O)CO
InChIKey: MXABEVYDQHVOES-NSHDSACASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 456.21, ALogP 1.63, HBA 7, HBD 3, PSA 100.27, QED 0.51
Compound (SMILES): Cc1nn(C[C@H](O)CO)c(=O)c2c(Nc3ccc(I)cc3F)cncc12
InChIKey: ZMQBHUBJRQGSDG-NSHDSACASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 470.24, ALogP 1.94, HBA 7, HBD 3, PSA 100.27, QED 0.49
Compound (SMILES): Cc1nn(C[C@@H](O)CO)c(=O)c2c(Nc3ccc(I)cc3F)cncc12
InChIKey: ZMQBHUBJRQGSDG-LLVKDONJSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 470.24, ALogP 1.94, HBA 7, HBD 3, PSA 100.27, QED 0.49
Compound (SMILES): O=c1c2c(Nc3ccc(I)cc3F)cncc2c(I)nn1C[C@H](O)CO
InChIKey: KLNWBXDQUJUTJY-VIFPVBQESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 582.11, ALogP 2.24, HBA 7, HBD 3, PSA 100.27, QED 0.4
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CCc2ccccc2)c(C)c1
InChIKey: XAVRWCLQCAJIGR-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 331.48, ALogP 3.91, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)COc2c(C)cccc2C)c(C)c1
InChIKey: CHVNKCYZSYBIBF-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 361.51, ALogP 3.97, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)COc2cccc3cnccc23)c(C)c1
InChIKey: OCRMAGPEGNZOMP-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 384.5, ALogP 3.91, HBA 4, HBD 1, PSA 68.29, QED 0.7
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)COc2cccc3ncccc23)c(C)c1
InChIKey: ICYUTXXGSIPDTN-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 384.5, ALogP 3.91, HBA 4, HBD 1, PSA 68.29, QED 0.7
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)COc2cccc3[nH]ccc23)c(C)c1
InChIKey: NTISAFDHJRPFCN-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 372.49, ALogP 3.84, HBA 3, HBD 2, PSA 71.19, QED 0.69
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3[nH]ncc23)c(C)c1
InChIKey: NSSNFTZCXTZOJA-HNNXBMFYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 372.49, ALogP 3.27, HBA 4, HBD 3, PSA 86.88, QED 0.62
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3ncccc23)c(C)c1
InChIKey: LJZPOWGCPYWKLA-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 383.52, ALogP 3.94, HBA 4, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2ccc3ncccc3c2)c(C)c1
InChIKey: DLVHAIMLPICGDT-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.52, ALogP 3.94, HBA 4, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2ccc3cnccc3c2)c(C)c1
InChIKey: ZYIMYYKOYBKFMG-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.52, ALogP 3.94, HBA 4, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2ccc(C)c3ncccc23)c(C)c1
InChIKey: ZVJNKNVFIGJJKR-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.54, ALogP 4.25, HBA 4, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3nc(C)ccc23)c(C)c1
InChIKey: KMTXECNIIFSCRN-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 397.54, ALogP 4.25, HBA 4, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](C)COc2cccc3ncccc23)c(C)c1
InChIKey: DFMPRPALEBOAEP-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.47, ALogP 3.6, HBA 4, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): C[C@@H](COc1cccc2ncccc12)NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIKey: SCKSPPPQUIFEJM-NSHDSACASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 445.76, ALogP 4.94, HBA 4, HBD 1, PSA 68.29, QED 0.58
Compound (SMILES): O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1cccc(Cl)c1)c1cccc2c1OCCO2
InChIKey: MZZPDGXVJTVQEK-FPLPWBNLSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 455.85, ALogP 4.24, HBA 8, HBD 0, PSA 105.72, QED 0.3
Compound (SMILES): O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1ccc(Cl)cc1)c1cccc2c1OCCO2
InChIKey: IUIAIUAAGTXYOP-TWGQIWQCSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method
Measurement: IC50 = 18420 nM (pChEMBL 4.739999771118164)
Descriptors: MW 455.85, ALogP 4.24, HBA 8, HBD 0, PSA 105.72, QED 0.3
Compound (SMILES): O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1ccccc1Br)c1cccc2c1OCCO2
InChIKey: AOFKBOPAMXIJKQ-HJWRWDBZSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method
Measurement: IC50 = 12430 nM (pChEMBL 4.909999847412109)
Descriptors: MW 500.31, ALogP 4.35, HBA 8, HBD 0, PSA 105.72, QED 0.27
Compound (SMILES): O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1cccc(Br)c1)c1cccc2c1OCCO2
InChIKey: ARFVJANLSOXNHJ-FPLPWBNLSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method
Measurement: IC50 = 10340 nM (pChEMBL 4.989999771118164)
Descriptors: MW 500.31, ALogP 4.35, HBA 8, HBD 0, PSA 105.72, QED 0.27
Compound (SMILES): O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1ccc(Br)cc1)c1cccc2c1OCCO2
InChIKey: OYWCQDXVTYJQKO-TWGQIWQCSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 500.31, ALogP 4.35, HBA 8, HBD 0, PSA 105.72, QED 0.27
Compound (SMILES): O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1ccccc1F)c1cccc2c1OCCO2
InChIKey: RUNBGSDFAASQCI-HJWRWDBZSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 439.4, ALogP 3.73, HBA 8, HBD 0, PSA 105.72, QED 0.31
Compound (SMILES): O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1cccc(F)c1)c1cccc2c1OCCO2
InChIKey: DSYQEJUCTCOXLZ-FPLPWBNLSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 439.4, ALogP 3.73, HBA 8, HBD 0, PSA 105.72, QED 0.31
Compound (SMILES): O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1ccc(F)cc1)c1cccc2c1OCCO2
InChIKey: QPKQHVKVLLIEEQ-TWGQIWQCSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method
Measurement: IC50 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.4, ALogP 3.73, HBA 8, HBD 0, PSA 105.72, QED 0.31
Compound (SMILES): Cc1ccccc1/C=C\c1ncc([N+](=O)[O-])n1CCOC(=O)c1cccc2c1OCCO2
InChIKey: HPPPEULSECGMNA-KTKRTIGZSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method
Measurement: IC50 = 23540 nM (pChEMBL 4.630000114440918)
Descriptors: MW 435.44, ALogP 3.9, HBA 8, HBD 0, PSA 105.72, QED 0.31
Compound (SMILES): Cc1cccc(/C=C\c2ncc([N+](=O)[O-])n2CCOC(=O)c2cccc3c2OCCO3)c1
InChIKey: OZZSCROGSWHASK-HJWRWDBZSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method
Measurement: IC50 = 16210 nM (pChEMBL 4.789999961853027)
Descriptors: MW 435.44, ALogP 3.9, HBA 8, HBD 0, PSA 105.72, QED 0.31
Compound (SMILES): Cc1ccc(/C=C\c2ncc([N+](=O)[O-])n2CCOC(=O)c2cccc3c2OCCO3)cc1
InChIKey: OHGXWDSTWBHOAK-KTKRTIGZSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method
Measurement: IC50 = 26540 nM (pChEMBL 4.579999923706055)
Descriptors: MW 435.44, ALogP 3.9, HBA 8, HBD 0, PSA 105.72, QED 0.31
Compound (SMILES): COc1ccccc1/C=C\c1ncc([N+](=O)[O-])n1CCOC(=O)c1cccc2c1OCCO2
InChIKey: WFMPMQMVBCTDNS-KTKRTIGZSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method
Measurement: IC50 = 30070 nM (pChEMBL 4.519999980926514)
Descriptors: MW 451.44, ALogP 3.6, HBA 9, HBD 0, PSA 114.95, QED 0.29
Compound (SMILES): COc1cccc(/C=C\c2ncc([N+](=O)[O-])n2CCOC(=O)c2cccc3c2OCCO3)c1
InChIKey: HMBRHTYEQJAROZ-HJWRWDBZSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method
Measurement: IC50 = 24430 nM (pChEMBL 4.610000133514404)
Descriptors: MW 451.44, ALogP 3.6, HBA 9, HBD 0, PSA 114.95, QED 0.29
Compound (SMILES): COc1ccc(/C=C\c2ncc([N+](=O)[O-])n2CCOC(=O)c2cccc3c2OCCO3)cc1
InChIKey: JDBKQNVIJNLFSF-YFHOEESVSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method
Measurement: IC50 = 28670 nM (pChEMBL 4.539999961853027)
Descriptors: MW 451.44, ALogP 3.6, HBA 9, HBD 0, PSA 114.95, QED 0.29
Compound (SMILES): O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1c(F)cccc1Cl)c1cccc2c1OCCO2
InChIKey: SQOFOXGLQDLORS-FPLPWBNLSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 473.84, ALogP 4.38, HBA 8, HBD 0, PSA 105.72, QED 0.28
Compound (SMILES): O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1cccc2ccccc12)c1cccc2c1OCCO2
InChIKey: BFLIYLBHNPHPPH-QXMHVHEDSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 471.47, ALogP 4.74, HBA 8, HBD 0, PSA 105.72, QED 0.22
Compound (SMILES): O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1ccccc1)c1cccc2c1OCCO2
InChIKey: XYPXASTXMCNXRC-KTKRTIGZSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method
Measurement: IC50 = 20560 nM (pChEMBL 4.690000057220459)
Descriptors: MW 421.41, ALogP 3.59, HBA 8, HBD 0, PSA 105.72, QED 0.33
Compound (SMILES): CCCCCC(=O)O[C@@H]1C=C2COC(=O)C2(O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIKey: ROECGAWNHRGIRN-RILOYPOQSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of Stat1 (unknown origin)-induced human CXCL10 (972 bp) promoter activity expressed in TNF-alpha/IFN-gamma/IL-1beta-stimulated human DLD1 cells after 24 hrs by luciferase reporter assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 364.48, ALogP 3.54, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): CCCCCC(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)[C@H](O)CCC(C)(C)[C@H]12
InChIKey: AKSMCYXVBDZJRK-QOGIMEQTSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of Stat1 (unknown origin)-induced human CXCL10 (972 bp) promoter activity expressed in TNF-alpha/IFN-gamma/IL-1beta-stimulated human DLD1 cells after 24 hrs by luciferase reporter assay
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 380.48, ALogP 2.51, HBA 6, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)c1cc2ccccc2oc1=O
InChIKey: DJKXRXIFWJQHTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cell microsomes assessed as p-tyramine conversion to resorufin and H2O2 after 15 mins by fluorimetric assay
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 279.3, ALogP 3.35, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): COc1ccccc1NC(=O)c1cc2ccccc2oc1=O
InChIKey: LLOQGIRQUOAOCK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cell microsomes assessed as p-tyramine conversion to resorufin and H2O2 after 15 mins by fluorimetric assay
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.29, ALogP 3.05, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc2cc(Br)cc(Br)c2oc1=O
InChIKey: JTUWLJUHILAUBB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cell microsomes assessed as p-tyramine conversion to resorufin and H2O2 after 15 mins by fluorimetric assay
Measurement: IC50 = 32440 nM (pChEMBL 4.489999771118164)
Descriptors: MW 474.15, ALogP 2.77, HBA 5, HBD 1, PSA 71.78, QED 0.53
Compound (SMILES): Cc1ccccc1NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIKey: JKNDSUFKVDNADD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cell microsomes assessed as p-tyramine conversion to resorufin and H2O2 after 15 mins by fluorimetric assay
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 437.09, ALogP 4.88, HBA 3, HBD 1, PSA 59.31, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIKey: SAUCAQHEIVUATB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cell microsomes assessed as p-tyramine conversion to resorufin and H2O2 after 15 mins by fluorimetric assay
Measurement: IC50 = 20170 nM (pChEMBL 4.699999809265137)
Descriptors: MW 453.09, ALogP 4.58, HBA 4, HBD 1, PSA 68.54, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)c1
InChIKey: NCXOMBJUACKHHU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cell microsomes assessed as p-tyramine conversion to resorufin and H2O2 after 15 mins by fluorimetric assay
Measurement: IC50 = 21550 nM (pChEMBL 4.670000076293945)
Descriptors: MW 437.09, ALogP 4.88, HBA 3, HBD 1, PSA 59.31, QED 0.58
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc2cc(Br)cc(Br)c2oc1=O
InChIKey: ADKSOBAJEMCMRG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cell microsomes assessed as p-tyramine conversion to resorufin and H2O2 after 15 mins by fluorimetric assay
Measurement: IC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 491.06, ALogP 5.59, HBA 3, HBD 1, PSA 59.31, QED 0.48
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: JDELIZJINUNKNL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cell microsomes assessed as p-tyramine conversion to resorufin and H2O2 after 15 mins by fluorimetric assay
Measurement: IC50 = 46070 nM (pChEMBL 4.340000152587891)
Descriptors: MW 361.35, ALogP 1.15, HBA 7, HBD 1, PSA 114.92, QED 0.36
Compound (SMILES): Cc1ccccc1NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: JRIYADOIEMOODQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cell microsomes assessed as p-tyramine conversion to resorufin and H2O2 after 15 mins by fluorimetric assay
Measurement: IC50 = 29420 nM (pChEMBL 4.53000020980835)
Descriptors: MW 324.29, ALogP 3.26, HBA 5, HBD 1, PSA 102.45, QED 0.45
Compound (SMILES): COc1ccccc1NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: AUAFLPLDIXTQII-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cell microsomes assessed as p-tyramine conversion to resorufin and H2O2 after 15 mins by fluorimetric assay
Measurement: IC50 = 50030 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.29, ALogP 2.96, HBA 6, HBD 1, PSA 111.68, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)c1
InChIKey: ZMPAJQFBLHHVAL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cell microsomes assessed as p-tyramine conversion to resorufin and H2O2 after 15 mins by fluorimetric assay
Measurement: IC50 = 39110 nM (pChEMBL 4.409999847412109)
Descriptors: MW 324.29, ALogP 3.26, HBA 5, HBD 1, PSA 102.45, QED 0.45
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: POVJWOJAUQFYHL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cell microsomes assessed as p-tyramine conversion to resorufin and H2O2 after 15 mins by fluorimetric assay
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 378.26, ALogP 3.97, HBA 5, HBD 1, PSA 102.45, QED 0.42
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)c1cc2ccccc2oc1=O
InChIKey: KRTYKJZNFGMMCT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cell microsomes assessed as p-tyramine conversion to resorufin and H2O2 after 15 mins by fluorimetric assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.49, ALogP 5.4, HBA 3, HBD 0, PSA 50.52, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIKey: YQHUCPNDZXMPSL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cell microsomes assessed as p-tyramine conversion to resorufin and H2O2 after 15 mins by fluorimetric assay
Measurement: IC50 = 31450 nM (pChEMBL 4.5)
Descriptors: MW 403.07, ALogP 3.85, HBA 3, HBD 1, PSA 59.31, QED 0.74
Compound (SMILES): CCC(C)NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: RZJKXCKANIANFB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cell microsomes assessed as p-tyramine conversion to resorufin and H2O2 after 15 mins by fluorimetric assay
Measurement: IC50 = 37530 nM (pChEMBL 4.429999828338623)
Descriptors: MW 290.28, ALogP 2.23, HBA 5, HBD 1, PSA 102.45, QED 0.53
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1O
InChIKey: SHVRAFGUKKOKIO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 250.28, ALogP 2.09, HBA 6, HBD 1, PSA 72.31, QED 0.84
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1OC
InChIKey: FOBYNWXOELESCJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 264.31, ALogP 2.39, HBA 6, HBD 0, PSA 61.31, QED 0.79
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1N
InChIKey: NKKCZHRZSZAGPT-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 249.29, ALogP 1.96, HBA 6, HBD 1, PSA 78.1, QED 0.84
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1NC
InChIKey: NJSOSCMVUBKBNW-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 263.32, ALogP 2.42, HBA 6, HBD 1, PSA 64.11, QED 0.86
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1NCc1ccccc1
InChIKey: XRSWSSNZQYDRPA-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 339.42, ALogP 3.99, HBA 6, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1N(C)C
InChIKey: SAUBSLDUTDQGFT-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 277.35, ALogP 2.45, HBA 6, HBD 0, PSA 55.32, QED 0.8