lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIKey: AIEHRBYQUAJZPW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.47, ALogP 3.97, HBA 5, HBD 3, PSA 103.37, QED 0.44
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCN)c4ccc(Cl)cc4)cc3)c12
InChIKey: QUHRFRHRDAUQSR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 420.9, ALogP 4.58, HBA 4, HBD 3, PSA 99.93, QED 0.44
Compound (SMILES): COc1ccc(N(CCN(C)C)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIKey: IFMNGABKTBLAQL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.54, ALogP 4.54, HBA 5, HBD 2, PSA 86.38, QED 0.44
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCN(C)C)c4ccc(Cl)cc4)cc3)c12
InChIKey: WWYAUPBFCWGYGX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.96, ALogP 5.19, HBA 4, HBD 2, PSA 77.15, QED 0.43
Compound (SMILES): Cc1[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccc(Cl)cc4)c(F)c3)c2c1C
InChIKey: MJLIEEBUGOUWCS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 using ATF2 substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.91, ALogP 5.07, HBA 4, HBD 3, PSA 94.14, QED 0.39
Compound (SMILES): Cc1[nH]c2ncnc(-c3ccc(NC(=O)N(CCN)c4ccc(Cl)cc4)c(F)c3)c2c1C
InChIKey: MYINUWNSRFCORJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 using ATF2 substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.92, ALogP 5.03, HBA 4, HBD 3, PSA 99.93, QED 0.39
Compound (SMILES): Cc1[nH]c2ncnc(-c3ccc(NC(=O)N(CCN(C)C)c4ccc(Cl)cc4)c(F)c3)c2c1C
InChIKey: QDUKHGDUOWEEHN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 480.98, ALogP 5.63, HBA 4, HBD 2, PSA 77.15, QED 0.37
Compound (SMILES): COCCN(C(=O)Nc1ccc(-c2ncnc3[nH]c(C)c(C)c23)cc1F)c1ccc(Cl)cc1
InChIKey: OBXKCXDQQXDOSZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.93, ALogP 5.72, HBA 4, HBD 2, PSA 83.14, QED 0.38
Compound (SMILES): CC(C)CNc1nccn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: QTOFVYOMOKYCEQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 349.44, ALogP 3.36, HBA 5, HBD 2, PSA 71.32, QED 0.72
Compound (SMILES): CC(C)Nc1nccn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: AAWLWBPMILFOPZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 335.41, ALogP 3.11, HBA 5, HBD 2, PSA 71.32, QED 0.75
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCc4ccccc4)nccn23)cc1
InChIKey: AISQWISHTMSJFQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.46, ALogP 3.9, HBA 5, HBD 2, PSA 71.32, QED 0.53
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)nccn23)cc1
InChIKey: UIDRJOAJUDGRLX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 391.48, ALogP 3.13, HBA 6, HBD 2, PSA 80.55, QED 0.67
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCc4cccs4)nccn23)cc1
InChIKey: YUHKXKGPLTYXSO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 389.48, ALogP 3.96, HBA 6, HBD 2, PSA 71.32, QED 0.52
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)nc(-c4ccccc4)cn23)cc1
InChIKey: NEKRJWRVUAHIFG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 467.57, ALogP 4.79, HBA 6, HBD 2, PSA 80.55, QED 0.41
Compound (SMILES): N#Cc1ccc(-c2cn3c(-c4ccc(C(=O)NC5CC5)cc4)cnc3c(NCC3CCOCC3)n2)cc1
InChIKey: JINYSAXSJDFQNT-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 492.58, ALogP 4.67, HBA 7, HBD 2, PSA 104.34, QED 0.39
Compound (SMILES): N#Cc1ccc(-c2cc(NCC3CCOCC3)c3ncc(-c4ccc(C(=O)NC5CC5)cc4)n3n2)cc1
InChIKey: OXNZJMIWECQWDQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 492.58, ALogP 4.67, HBA 7, HBD 2, PSA 104.34, QED 0.39
Compound (SMILES): N#Cc1ccc(-c2cc(NCC3CCOCC3)c3ncc(-c4ccc(C(=O)NC5CC5)cc4)n3n2)c(N)c1
InChIKey: WLCKQTMAURNBGU-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 507.6, ALogP 4.25, HBA 8, HBD 3, PSA 130.36, QED 0.32
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(OC4CCCCC4)nn23)cc1
InChIKey: RBAVSBFLKYEEFX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 489.62, ALogP 4.84, HBA 7, HBD 2, PSA 89.78, QED 0.47
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Oc4ccccc4)nn23)cc1
InChIKey: BGJIRNOWWHDNHP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 483.57, ALogP 4.92, HBA 7, HBD 2, PSA 89.78, QED 0.37
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Oc4ccc(F)cc4)nn23)cc1
InChIKey: RFMRNASXGCKQJG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 501.56, ALogP 5.06, HBA 7, HBD 2, PSA 89.78, QED 0.35
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Oc4ccccc4F)nn23)cc1
InChIKey: NDUHFMWXJWOROS-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 501.56, ALogP 5.06, HBA 7, HBD 2, PSA 89.78, QED 0.35
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Oc4ccccc4O)nn23)cc1
InChIKey: UWDDQSLWJFYWBY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 499.57, ALogP 4.62, HBA 8, HBD 3, PSA 110.01, QED 0.32
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Nc4ccccc4)nn23)cc1
InChIKey: WBPMPCBHWGNBBF-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 482.59, ALogP 4.87, HBA 7, HBD 3, PSA 92.58, QED 0.33
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(NC4CCCCC4)nn23)cc1
InChIKey: ZOSFYOBMRYUXAN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 488.64, ALogP 4.87, HBA 7, HBD 3, PSA 92.58, QED 0.42
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(NC4CCCC4)nn23)cc1
InChIKey: RWSWRJHBXGSURV-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 474.61, ALogP 4.48, HBA 7, HBD 3, PSA 92.58, QED 0.45
Compound (SMILES): CC(C)Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(C(=O)NC4CC4)cc3)n2n1
InChIKey: MBAODXXZPSUOLY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 448.57, ALogP 3.95, HBA 7, HBD 3, PSA 92.58, QED 0.48
Compound (SMILES): CC(C)(C)Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(C(=O)NC4CC4)cc3)n2n1
InChIKey: OODRYGCKJBNEQH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 462.6, ALogP 4.34, HBA 7, HBD 3, PSA 92.58, QED 0.48
Compound (SMILES): CC(C)(Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(C(=O)NC4CC4)cc3)n2n1)C(F)(F)F
InChIKey: LVBWRNKEBGYENR-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 516.57, ALogP 4.88, HBA 7, HBD 3, PSA 92.58, QED 0.4
Compound (SMILES): COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O
InChIKey: CYADPSMQNARVII-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.36, ALogP 1.66, HBA 6, HBD 2, PSA 107.2, QED 0.87
Compound (SMILES): CCC(CC)[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: QOSWTKQCJJCHLE-RWCIVJTCSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.65, ALogP 4.14, HBA 4, HBD 2, PSA 104.86, QED 0.52
Compound (SMILES): CCC(CC)[C@H](C(N)=O)[C@@H](CC(C)(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: GKQMFTFKNTUDIV-RWCIVJTCSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 504.68, ALogP 4.53, HBA 4, HBD 2, PSA 104.86, QED 0.52
Compound (SMILES): CCC(CC)[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: BJFMDMZPJSKEEF-JLRUASKGSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 530.59, ALogP 4.44, HBA 4, HBD 2, PSA 104.86, QED 0.47
Compound (SMILES): CCC[C@H](C(N)=O)[C@@H](CC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: OTUPLGMOMNWEEM-AQOAWAETSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 488.51, ALogP 3.41, HBA 4, HBD 2, PSA 104.86, QED 0.59
Compound (SMILES): NC(=O)[C@@H](c1ncon1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: DVPMRDQLGGNJPW-LDBYXDLTSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 514.46, ALogP 2.53, HBA 7, HBD 3, PSA 152.57, QED 0.42
Compound (SMILES): NC(=O)[C@@H](c1cocn1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: RMRHTXFKXWUOFV-ZWDAVXSWSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 513.48, ALogP 3.13, HBA 6, HBD 3, PSA 139.68, QED 0.42
Compound (SMILES): NC(=O)[C@@H](c1cnoc1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: HPYFEYKGJCBKKX-ZWCUEREDSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 513.48, ALogP 3.13, HBA 6, HBD 3, PSA 139.68, QED 0.42
Compound (SMILES): Cc1nc([C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)no1
InChIKey: WGYNBTCNYOMMNG-HFJQGTKSSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 542.52, ALogP 2.86, HBA 7, HBD 2, PSA 143.78, QED 0.45
Compound (SMILES): Cc1cc([C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)no1
InChIKey: DYNTZUXZTDSIOF-MEKIYTOJSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 541.53, ALogP 3.47, HBA 6, HBD 2, PSA 130.89, QED 0.45
Compound (SMILES): Cc1nocc1[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: XHVDMEMANOFVOM-MEKIYTOJSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 541.53, ALogP 3.47, HBA 6, HBD 2, PSA 130.89, QED 0.45
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: DPJSWEWXBIYMHC-VIICAESSSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 536.55, ALogP 4.17, HBA 4, HBD 2, PSA 104.86, QED 0.45
Compound (SMILES): Cc1cccc([C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: CRNVUALZNXEPSA-RWCIVJTCSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 550.58, ALogP 4.48, HBA 4, HBD 2, PSA 104.86, QED 0.43
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2cccc(C(F)(F)F)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: SMTPPNKOJYQIIG-VIICAESSSA-N
Target: Neurogenic locus notch homolog protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM47
Assay: Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 604.55, ALogP 5.19, HBA 4, HBD 2, PSA 104.86, QED 0.35
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2cccc(OC(F)(F)F)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: DGNPZFFWUMSXJB-VIICAESSSA-N
Target: Neurogenic locus notch homolog protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM47
Assay: Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 620.55, ALogP 5.07, HBA 5, HBD 2, PSA 114.09, QED 0.33
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2cccc(S(C)(=O)=O)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: HXCKIUGDVKDKET-RWCIVJTCSA-N
Target: Neurogenic locus notch homolog protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM47
Assay: Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 2241 nM (pChEMBL 5.650000095367432)
Descriptors: MW 614.65, ALogP 3.57, HBA 6, HBD 2, PSA 139, QED 0.38
Compound (SMILES): COc1ccc([C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIKey: MCIWNCZITHCVOD-RWCIVJTCSA-N
Target: Neurogenic locus notch homolog protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM47
Assay: Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 566.58, ALogP 4.18, HBA 5, HBD 2, PSA 114.09, QED 0.4
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2ccc(F)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: CMVFMWZCQMQNSS-VIICAESSSA-N
Target: Neurogenic locus notch homolog protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM47
Assay: Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 554.54, ALogP 4.31, HBA 4, HBD 2, PSA 104.86, QED 0.41
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2ccc(F)c(F)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: AXDPFPZUTDRTAU-FRPAHBMMSA-N
Target: Neurogenic locus notch homolog protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM47
Assay: Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 572.53, ALogP 4.45, HBA 4, HBD 2, PSA 104.86, QED 0.39
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2ccc(F)cc2F)N=C(c2ccccc2)c2ccccc21
InChIKey: XMSPXAZZQLYGPP-UVWWXKGLSA-N
Target: Neurogenic locus notch homolog protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM47
Assay: Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 572.53, ALogP 4.45, HBA 4, HBD 2, PSA 104.86, QED 0.39
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2cc(F)cc(F)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: SXLRLXYEBHFPKN-VIICAESSSA-N
Target: Neurogenic locus notch homolog protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM47
Assay: Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 572.53, ALogP 4.45, HBA 4, HBD 2, PSA 104.86, QED 0.39
Compound (SMILES): C(#Cc1ncn2c1COc1ccccc1-2)c1ccccc1
InChIKey: GZHRZQIKHYTBFX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incubated for 30 mins prior to L-AP4 induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 272.31, ALogP 3.16, HBA 3, HBD 0, PSA 27.05, QED 0.59
Compound (SMILES): Cc1ccccc1C#Cc1ncn2c1COc1ccccc1-2
InChIKey: LEARICPHDKPGQE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incubated for 30 mins prior to L-AP4 induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.33, ALogP 3.47, HBA 3, HBD 0, PSA 27.05, QED 0.59
Compound (SMILES): Cc1cccc(C#Cc2ncn3c2COc2ccccc2-3)c1
InChIKey: GEFDSAOHFGLQEZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incubated for 30 mins prior to L-AP4 induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 286.33, ALogP 3.47, HBA 3, HBD 0, PSA 27.05, QED 0.59
Compound (SMILES): Cc1ccc(C#Cc2ncn3c2COc2ccccc2-3)cc1
InChIKey: KYFAZBYUDNHGIY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incubated for 30 mins prior to L-AP4 induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 286.33, ALogP 3.47, HBA 3, HBD 0, PSA 27.05, QED 0.59
Compound (SMILES): Cc1cccc(C#Cc2ncn3c2COc2ccccc2-3)n1
InChIKey: IBORFUNCHTVTCD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incubated for 30 mins prior to L-AP4 induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 287.32, ALogP 2.87, HBA 4, HBD 0, PSA 39.94, QED 0.6
Compound (SMILES): C(#Cc1ncn2c1COc1ccccc1-2)c1cccnc1
InChIKey: AEPFXRGRJZMVIF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incubated for 30 mins prior to L-AP4 induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 273.3, ALogP 2.56, HBA 4, HBD 0, PSA 39.94, QED 0.59
Compound (SMILES): Cc1cc(C#Cc2ncn3c2COc2ccccc2-3)ccn1
InChIKey: WCTCMHZWHMFZFN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incubated for 30 mins prior to L-AP4 induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 287.32, ALogP 2.87, HBA 4, HBD 0, PSA 39.94, QED 0.6
Compound (SMILES): Cc1nc(C#Cc2ccccc2)c2n1-c1ccccc1OC2
InChIKey: IKSIFHQALKJIHI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incubated for 30 mins prior to L-AP4 induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 286.33, ALogP 3.47, HBA 3, HBD 0, PSA 27.05, QED 0.59
Compound (SMILES): Cc1cc(C#Cc2cn(-c3ccccc3)c(C)n2)ccn1
InChIKey: IPOQOYGPOKMCMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incubated for 30 mins prior to L-AP4 induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 273.34, ALogP 3.28, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): Cc1cc(C#Cc2cn(-c3cccc(C#N)c3)c(C)n2)ccn1
InChIKey: LZGSRVSDTBYYNK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incubated for 30 mins prior to L-AP4 induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 298.35, ALogP 3.16, HBA 4, HBD 0, PSA 54.5, QED 0.65
Compound (SMILES): Cc1cc(C#Cc2cn(-c3ccc(C#N)cc3)c(C)n2)ccn1
InChIKey: OILWBSOAXIAPNC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incubated for 30 mins prior to L-AP4 induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 298.35, ALogP 3.16, HBA 4, HBD 0, PSA 54.5, QED 0.65
Compound (SMILES): Cc1cc(C#Cc2cn(-c3cccc(S(C)(=O)=O)c3)c(C)n2)ccn1
InChIKey: HENDGWHFXCIEEB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incubated for 30 mins prior to L-AP4 induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 351.43, ALogP 2.69, HBA 5, HBD 0, PSA 64.85, QED 0.67
Compound (SMILES): Cc1cc(C#Cc2cn(-c3ccc(S(C)(=O)=O)cc3)c(C)n2)ccn1
InChIKey: MKNCSYQJMXUAJB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incubated for 30 mins prior to L-AP4 induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 351.43, ALogP 2.69, HBA 5, HBD 0, PSA 64.85, QED 0.67
Compound (SMILES): Cc1cc(C#Cc2cn(-c3cccc(F)c3)c(C)n2)ccn1
InChIKey: JNWKHYISHLNUOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incubated for 30 mins prior to L-AP4 induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 291.33, ALogP 3.42, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): Cc1cc(C#Cc2cn(-c3ccc(F)cc3F)c(C)n2)ccn1
InChIKey: XCQHKCHLKVPNJP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incubated for 30 mins prior to L-AP4 induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 309.32, ALogP 3.56, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): CN1Cc2c(C#Cc3ccccc3)ncn2-c2cccc(Cl)c2C1=O
InChIKey: KDMMIKQMHNBKAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incubated for 30 mins prior to L-AP4 induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 347.81, ALogP 3.51, HBA 3, HBD 0, PSA 38.13, QED 0.58
Compound (SMILES): Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1
InChIKey: GOHCTCOGYKAJLZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incubated for 30 mins prior to L-AP4 induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 391.78, ALogP 4.84, HBA 4, HBD 0, PSA 39.94, QED 0.46
Compound (SMILES): Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1F
InChIKey: OHTNGFRHJDYZSO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incubated for 30 mins prior to L-AP4 induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 343.76, ALogP 4.22, HBA 3, HBD 0, PSA 30.71, QED 0.49
Compound (SMILES): CN1Cc2c(C#Cc3ccccc3)ncn2-c2ccc(F)cc2C1=O
InChIKey: LMXUGQJMQSMLIQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incubated for 30 mins prior to L-AP4 induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 331.35, ALogP 3, HBA 3, HBD 0, PSA 38.13, QED 0.59
Compound (SMILES): Fc1ccc2c(c1)-c1ncnn1Cc1c(C#Cc3ccccc3)ncn1-2
InChIKey: KIVQXKXZISOGBE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incubated for 30 mins prior to L-AP4 induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 341.35, ALogP 3.03, HBA 5, HBD 0, PSA 48.53, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: HXWLNPUQPASIHW-OOXKGWPCSA-N
Target: Growth/differentiation factor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O14793
Assay: Binding affinity to recombinant myostatin (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 2956.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: ACSVDFNDDUIRPE-RHCMGCFZSA-N
Target: Growth/differentiation factor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O14793
Assay: Inhibition of recombinant myostatin (unknown origin) expressed in HEK293 cells after 4 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 2885.47
Compound (SMILES): CSc1cccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)c1
InChIKey: UNCZUEUPSJKHGB-UHFFFAOYSA-N
Target: Pantothenate kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ23
Assay: Inhibition of purified human Pank2 using d-[1-14C]pantothenate as substrate after 10 mins by radiochemical enzyme assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 391.5, ALogP 4.19, HBA 6, HBD 1, PSA 72.18, QED 0.52
Compound (SMILES): CSc1ccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)cc1
InChIKey: BWKRMXNVIGQEBD-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 10510 nM (pChEMBL 4.980000019073486)
Descriptors: MW 391.5, ALogP 4.19, HBA 6, HBD 1, PSA 72.18, QED 0.52
Compound (SMILES): Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)Nc1ccccc1
InChIKey: PNJFFNSNXGGCFS-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 345.41, ALogP 3.47, HBA 5, HBD 1, PSA 72.18, QED 0.61
Compound (SMILES): Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)N(C)c1ccccc1
InChIKey: PIKAQKWIUYGGHX-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 359.43, ALogP 3.49, HBA 5, HBD 0, PSA 63.39, QED 0.56
Compound (SMILES): Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)NC1CCCCC1
InChIKey: CELWNXUSVKNTKW-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 351.45, ALogP 3.28, HBA 5, HBD 1, PSA 72.18, QED 0.78
Compound (SMILES): Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)NCC1CCCCC1
InChIKey: BTHVWDITNOOQHD-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 40890 nM (pChEMBL 4.389999866485596)
Descriptors: MW 365.48, ALogP 3.52, HBA 5, HBD 1, PSA 72.18, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)c1
InChIKey: BBORRCNMRYBTEK-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 359.43, ALogP 3.77, HBA 5, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)cc1
InChIKey: IMMZPPYSPLUKQG-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 25560 nM (pChEMBL 4.590000152587891)
Descriptors: MW 359.43, ALogP 3.77, HBA 5, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)Nc1ccc(F)cc1
InChIKey: XCHXRRCPVRCAQH-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 363.4, ALogP 3.6, HBA 5, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)Nc1cccc(F)c1
InChIKey: KPXWSWUCPABRIS-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 363.4, ALogP 3.6, HBA 5, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)Nc1ccccc1F
InChIKey: DRDDXWWETZGQET-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 13640 nM (pChEMBL 4.869999885559082)
Descriptors: MW 363.4, ALogP 3.6, HBA 5, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): Cn1cc2c(C(N)=O)nc(N)nc2n1
InChIKey: QQMHEWIMZJDRPV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 192.18, ALogP -0.96, HBA 6, HBD 2, PSA 112.71, QED 0.6
Compound (SMILES): CC(C)n1cc2c(C(N)=O)nc(N)nc2n1
InChIKey: RAVXYIJUKCPXFE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 220.24, ALogP 0.09, HBA 6, HBD 2, PSA 112.71, QED 0.74
Compound (SMILES): CC(C)(C)Cn1cc2c(C(N)=O)nc(N)nc2n1
InChIKey: YGMQDUZRDGVRKY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells by Top Count analysis
Measurement: Ki > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 248.29, ALogP 0.55, HBA 6, HBD 2, PSA 112.71, QED 0.81
Compound (SMILES): NC(=O)c1nc(N)nc2nn(CCc3ccccc3)cc12
InChIKey: XHQCEONSIXZRNZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.31, ALogP 0.75, HBA 6, HBD 2, PSA 112.71, QED 0.73
Compound (SMILES): CCOC(=O)c1nc(N)nc2nn(C)cc12
InChIKey: NZZYUVRHXWKSFB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 221.22, ALogP 0.12, HBA 7, HBD 1, PSA 95.92, QED 0.72
Compound (SMILES): CCOC(=O)c1nc(N)nc2nn(C(C)C)cc12
InChIKey: BCFHRMXGMCOZQX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 249.27, ALogP 1.17, HBA 7, HBD 1, PSA 95.92, QED 0.82
Compound (SMILES): CCOC(=O)c1nc(N)nc2nn(CC(C)(C)C)cc12
InChIKey: XHQGCSWKZBZAKF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.33, ALogP 1.63, HBA 7, HBD 1, PSA 95.92, QED 0.86
Compound (SMILES): CCOC(=O)c1nc(N)nc2nn(CCc3ccccc3)cc12
InChIKey: RQLOGUYSNDTKSC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 311.35, ALogP 1.83, HBA 7, HBD 1, PSA 95.92, QED 0.72
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccccc2)nc2nn(C)cc12
InChIKey: KDWOXEFIHWAUCY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 325.33, ALogP 1.79, HBA 7, HBD 1, PSA 99, QED 0.73
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc2nn(C)cc12
InChIKey: DHKBACQAIALRLB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 343.32, ALogP 1.93, HBA 7, HBD 1, PSA 99, QED 0.73
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C(F)(F)F)cc2)nc2nn(C)cc12
InChIKey: CTTSAMREDVDOSI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells by Top Count analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 393.33, ALogP 2.81, HBA 7, HBD 1, PSA 99, QED 0.68
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C)cc2)nc2nn(C)cc12
InChIKey: VUAMPWLAFDHKGW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 339.36, ALogP 2.1, HBA 7, HBD 1, PSA 99, QED 0.73
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccccc2)nc2nn(C(C)C)cc12
InChIKey: GLPSECISKLWDKC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 353.38, ALogP 2.84, HBA 7, HBD 1, PSA 99, QED 0.71
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc2nn(C(C)C)cc12
InChIKey: ZXGTVMAAMPCTLC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 371.37, ALogP 2.98, HBA 7, HBD 1, PSA 99, QED 0.69
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C(F)(F)F)cc2)nc2nn(C(C)C)cc12
InChIKey: DAPFYERABRZDPB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells by Top Count analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 421.38, ALogP 3.86, HBA 7, HBD 1, PSA 99, QED 0.63
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C)cc2)nc2nn(C(C)C)cc12
InChIKey: AISSNBLVMLYLSU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 367.41, ALogP 3.14, HBA 7, HBD 1, PSA 99, QED 0.7
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc2nn(CC(C)(C)C)cc12
InChIKey: AOHCYMLALZJVBO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 399.43, ALogP 3.44, HBA 7, HBD 1, PSA 99, QED 0.66
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccccc2)nc2nn(CCc3ccccc3)cc12
InChIKey: ZMXALNKHFSUKBU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 415.45, ALogP 3.5, HBA 7, HBD 1, PSA 99, QED 0.46