lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(F)cccc1C1CCN(c2ccn3c(CC(F)(F)F)nnc3c2C#N)CC1
InChIKey: KIKMVMBYJOLYAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGLuR2 expressed in CHO cell membrane assessed as [32S]GTPgammaS after 30 mins by scintillation counting
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 433.41, ALogP 4.24, HBA 6, HBD 0, PSA 66.45, QED 0.58
Compound (SMILES): COc1ccc(F)cc1C1CCN(c2ccn3c(CC(F)(F)F)nnc3c2Cl)CC1
InChIKey: ZAHRLTQFDAVZMQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGLuR2 expressed in CHO cell membrane assessed as [32S]GTPgammaS after 30 mins by scintillation counting
Measurement: EC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 442.84, ALogP 5.02, HBA 5, HBD 0, PSA 42.66, QED 0.53
Compound (SMILES): COc1ccccc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIKey: ICUSIXLCKGVCSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGLuR2 expressed in CHO cell membrane assessed as [32S]GTPgammaS after 30 mins by scintillation counting
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.92, ALogP 4.73, HBA 5, HBD 0, PSA 42.66, QED 0.62
Compound (SMILES): COc1ccc(F)cc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIKey: TWDISXDNMABOAR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT
Measurement: Ki = 5005 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.91, ALogP 4.87, HBA 5, HBD 0, PSA 42.66, QED 0.6
Compound (SMILES): COc1cccc(F)c1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIKey: PUHYFBVVUMFVNP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]JNJ-40068782 from human mGLuR2 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 414.91, ALogP 4.87, HBA 5, HBD 0, PSA 42.66, QED 0.6
Compound (SMILES): COc1c(F)cccc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIKey: QTWUWSMYXSGDDN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGLuR2 expressed in CHO cell membrane assessed as [32S]GTPgammaS after 30 mins by scintillation counting
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 414.91, ALogP 4.87, HBA 5, HBD 0, PSA 42.66, QED 0.6
Compound (SMILES): COc1c(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)ccc(F)c1F
InChIKey: XDZFHMNHWHUANI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGLuR2 expressed in CHO cell membrane assessed as [32S]GTPgammaS after 30 mins by scintillation counting
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 432.9, ALogP 5.01, HBA 5, HBD 0, PSA 42.66, QED 0.57
Compound (SMILES): COc1c(F)ccc(F)c1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIKey: OXFCYNMUHYQEJB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]JNJ-40068782 from human mGLuR2 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: IC50 = 9.23 nM (pChEMBL 8.039999961853027)
Descriptors: MW 432.9, ALogP 5.01, HBA 5, HBD 0, PSA 42.66, QED 0.57
Compound (SMILES): COc1ccc(F)c(F)c1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIKey: JCAXAUNEKJYCFA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]JNJ-40068782 from human mGLuR2 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 432.9, ALogP 5.01, HBA 5, HBD 0, PSA 42.66, QED 0.57
Compound (SMILES): COc1cc(F)cc(F)c1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIKey: XLLJAPMXDNKGQJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]JNJ-40068782 from human mGLuR2 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 432.9, ALogP 5.01, HBA 5, HBD 0, PSA 42.66, QED 0.57
Compound (SMILES): COc1c(F)cccc1C1CCN(c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1
InChIKey: SUIITPIUKORVAN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGLuR2 expressed in CHO cell membrane assessed as [32S]GTPgammaS after 30 mins by scintillation counting
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 448.46, ALogP 5.23, HBA 5, HBD 0, PSA 42.66, QED 0.5
Compound (SMILES): COc1c(F)ccc(F)c1C1CCN(c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1
InChIKey: AREDGFWKVCUPTH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGLuR2 expressed in CHO cell membrane assessed as [32S]GTPgammaS after 30 mins by scintillation counting
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 466.45, ALogP 5.37, HBA 5, HBD 0, PSA 42.66, QED 0.47
Compound (SMILES): CCC(CC)O[C@@H]1C=C(P(=O)(O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: MSIIIHISTLWEPM-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of oseltamivir-resistant Influenza A virus A/WSN/1933/H275Y(H1N1) neuraminidase in virus-infected allantoic fluid using 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate incubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 993 nM (pChEMBL 6)
Descriptors: MW 320.33, ALogP 0.86, HBA 4, HBD 4, PSA 121.88, QED 0.54
Compound (SMILES): CCOP(=O)(OCC)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: ZAYKIPSMJBFAQH-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of wild type Influenza A virus A/WSN/1933(H1N1) neuraminidase in virus-infected allantoic fluid using 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate incubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 376.43, ALogP 2.95, HBA 6, HBD 2, PSA 99.88, QED 0.57
Compound (SMILES): CCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: MAKSKQQRSUORDZ-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of oseltamivir-resistant Influenza A virus A/WSN/1933/H275Y(H1N1) neuraminidase in virus-infected allantoic fluid using 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate incubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 1679 nM (pChEMBL 5.78000020980835)
Descriptors: MW 348.38, ALogP 1.9, HBA 5, HBD 3, PSA 110.88, QED 0.58
Compound (SMILES): CCC(CC)O[C@@H]1C=C(P(=O)(O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: NLOONHWUUBBYCD-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of oseltamivir-resistant Influenza A virus A/WSN/1933/H275Y(H1N1) neuraminidase in virus-infected allantoic fluid using 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate incubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 362.37, ALogP 0.38, HBA 4, HBD 6, PSA 157.76, QED 0.22
Compound (SMILES): N[C@@H](CC(=O)NC1(c2cccc(-n3ccnc3)c2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIKey: RHBXPICEDSBUNF-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.55, ALogP 2.77, HBA 6, HBD 2, PSA 107.08, QED 0.48
Compound (SMILES): N[C@@H](CC(=O)NC1(c2cccc(-c3ccncc3)c2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: ZFXAUJOJAPHVOV-HSZRJFAPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 481.59, ALogP 3.37, HBA 5, HBD 2, PSA 102.15, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)NC1(c2cccc(-c3nccs3)c2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: JQUNNDDARUODTO-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 487.62, ALogP 3.43, HBA 6, HBD 2, PSA 102.15, QED 0.53
Compound (SMILES): N[C@@H](CC(=O)NC1(c2cccc(-c3cncs3)c2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: SDVCLTQXYGIVBM-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 487.62, ALogP 3.43, HBA 6, HBD 2, PSA 102.15, QED 0.53
Compound (SMILES): N[C@@H](CC(=O)NC1(c2cccc(-c3cncs3)c2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIKey: LZRNDAKXSHXRJN-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 523.6, ALogP 3.71, HBA 6, HBD 2, PSA 102.15, QED 0.46
Compound (SMILES): N[C@@H](CC(=O)NC1(c2cccc(-c3cn[nH]c3)c2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: TZNADSCVLBHVIX-OAQYLSRUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 470.57, ALogP 2.7, HBA 5, HBD 3, PSA 117.94, QED 0.49
Compound (SMILES): Cn1cncc1-c1cccc(C2(NC(=O)C[C@H](N)Cc3ccccc3F)CCS(=O)(=O)CC2)c1
InChIKey: TTWZAAYXZUKVPX-OAQYLSRUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 484.6, ALogP 2.71, HBA 6, HBD 2, PSA 107.08, QED 0.54
Compound (SMILES): Cc1ncc(-c2cccc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)c2)s1
InChIKey: VQFZOFFVLWCBRG-OAQYLSRUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 501.65, ALogP 3.74, HBA 6, HBD 2, PSA 102.15, QED 0.51
Compound (SMILES): N[C@@H](CC(=O)NC1(c2cccc(-c3cnc(C4CCCCN4)s3)c2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: DWQJEWLSPWZWQN-XQZUBTRRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 570.76, ALogP 4.24, HBA 7, HBD 3, PSA 114.18, QED 0.37
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nc(-c3ccccc3)cs2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: VAZDHWYBVPKEEP-LJQANCHMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 487.62, ALogP 3.43, HBA 6, HBD 2, PSA 102.15, QED 0.53
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nc(-c3ccccc3)cs2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIKey: MIJUFTJHNXQCQF-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 523.6, ALogP 3.71, HBA 6, HBD 2, PSA 102.15, QED 0.46
Compound (SMILES): COc1cccc(-c2csc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)n2)c1
InChIKey: YVAQZUSFWDKBNA-LJQANCHMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 517.65, ALogP 3.44, HBA 7, HBD 2, PSA 111.38, QED 0.47
Compound (SMILES): COc1ccc(-c2csc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)n2)cc1
InChIKey: GHKNTZCUCMEENV-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 517.65, ALogP 3.44, HBA 7, HBD 2, PSA 111.38, QED 0.47
Compound (SMILES): COc1ccccc1-c1csc(C2(NC(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CCS(=O)(=O)CC2)n1
InChIKey: JATBVVRDZQODAG-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 553.63, ALogP 3.72, HBA 7, HBD 2, PSA 111.38, QED 0.41
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nc(-c3ccc(Cl)cc3)cs2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIKey: IYQMGDNPAJQZDV-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 558.05, ALogP 4.36, HBA 6, HBD 2, PSA 102.15, QED 0.42
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nc(-c3ccc(C(F)(F)F)cc3)cs2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIKey: OBYVRFQQTRYHEE-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 591.6, ALogP 4.73, HBA 6, HBD 2, PSA 102.15, QED 0.31
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nc(-c3cccc(C(F)(F)F)c3)cs2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIKey: CGCFLKOYTMKPKC-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 591.6, ALogP 4.73, HBA 6, HBD 2, PSA 102.15, QED 0.31
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nc(-c3ccc(F)cc3)cs2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: DINSMNCBXHZOQU-LJQANCHMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 505.61, ALogP 3.57, HBA 6, HBD 2, PSA 102.15, QED 0.51
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nnc(-c3ccccc3)o2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIKey: DTKUIRHPKZVISZ-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 508.52, ALogP 2.63, HBA 7, HBD 2, PSA 128.18, QED 0.47
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nnc(-c3cccc(F)c3)o2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIKey: RCQKKAVUHIDOSU-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 526.51, ALogP 2.77, HBA 7, HBD 2, PSA 128.18, QED 0.36
Compound (SMILES): COc1cccc(-c2nnc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCS(=O)(=O)CC3)o2)c1
InChIKey: LUJUVXYDOJRBAL-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 538.55, ALogP 2.64, HBA 8, HBD 2, PSA 137.41, QED 0.42
Compound (SMILES): Cn1cc(-c2ccccc2)nc1C1(NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CCS(=O)(=O)CC1
InChIKey: UAWBGHBZTCSWGQ-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 520.58, ALogP 2.98, HBA 6, HBD 2, PSA 107.08, QED 0.47
Compound (SMILES): Cc1sc(C2(NC(=O)C[C@H](N)Cc3ccccc3F)CCS(=O)(=O)CC2)nc1-c1ccccc1
InChIKey: FKSXZNKCPISBDB-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 501.65, ALogP 3.74, HBA 6, HBD 2, PSA 102.15, QED 0.51
Compound (SMILES): N[C@@H](CC(=O)NC1(c2ccccc2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIKey: XQHUNZLJGVLJKJ-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 440.49, ALogP 2.58, HBA 4, HBD 2, PSA 89.26, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)CSc2nncnc2-c2ccccc2Cl)c([N+](=O)[O-])c1
InChIKey: JNIVZUVALOZOPT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as biotin-dUTP incorporation into enzyme using poly(rC)-oligo(dG) as template primer by colorimetric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 415.86, ALogP 4.14, HBA 7, HBD 1, PSA 110.91, QED 0.37
Compound (SMILES): O=C(CSc1nncnc1-c1ccccc1Cl)Nc1ccccc1[N+](=O)[O-]
InChIKey: RSZYARGFPJSBQO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as biotin-dUTP incorporation into enzyme using poly(rC)-oligo(dG) as template primer by colorimetric analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 401.84, ALogP 3.83, HBA 7, HBD 1, PSA 110.91, QED 0.38
Compound (SMILES): Cc1ccc2c(c1)CN(C)CC2c1cccc(Cl)c1
InChIKey: ZXQHLFVRUPRIEJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 271.79, ALogP 4.23, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)CN(C)CC2c1cc(F)cc(F)c1
InChIKey: TWJQHLGFNXDIDH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 2149 nM (pChEMBL 5.670000076293945)
Descriptors: MW 273.33, ALogP 3.85, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)CN(C)C[C@H]2c1ccc(F)cc1
InChIKey: APTVKHQLUJFYAC-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 255.34, ALogP 3.71, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)CN(C)CC2c1ccc(Cl)cc1
InChIKey: NNPFARQTHIIRJL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 271.79, ALogP 4.23, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)CN(C)C[C@H]2c1cccc(F)c1
InChIKey: QREUWDKINMWLMS-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 255.34, ALogP 3.71, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1cccc2c1CN(C)CC2c1ccccc1
InChIKey: SUYOCKAQLJWIGF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 237.35, ALogP 3.57, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): COc1cccc2c1CN(C)CC2c1ccccc1
InChIKey: OBCHZURPAABPDI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 4224 nM (pChEMBL 5.369999885559082)
Descriptors: MW 253.34, ALogP 3.27, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN1Cc2c(O)cccc2C(c2ccccc2)C1
InChIKey: AUOGWJKRNSZLMZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 239.32, ALogP 2.97, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CN1Cc2ccccc2C(c2ccccc2)C1
InChIKey: NNVATDBGKYTMIL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 223.32, ALogP 3.26, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)CN(C)CC2c1ccccc1
InChIKey: HEKXQZYFIMYCKA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 237.35, ALogP 3.57, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCc1ccc2c(c1)CN(C)CC2c1ccccc1
InChIKey: PPWGBAKMSRMGKP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 251.37, ALogP 3.83, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CN(C)CC2c1ccccc1
InChIKey: DBOZEPCLJKANCL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 253.34, ALogP 3.27, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCOc1ccc2c(c1)CN(C)CC2c1ccccc1
InChIKey: PUZGOXIAHPOFIX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 267.37, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)C(c1ccccc1)CN(C)C2
InChIKey: ZBINDVNASLJSJF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 237.35, ALogP 3.57, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C(c1ccccc1)CN(C)C2
InChIKey: QNWBLRHWGDFQHE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 253.34, ALogP 3.27, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1cccc2c1C(c1ccccc1)CN(C)C2
InChIKey: PUACBDCIAIMRLD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 237.35, ALogP 3.57, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CN1Cc2ccccc2C(c2ccc(Cl)cc2)C1
InChIKey: UIVAIANIXTWVHO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 1776 nM (pChEMBL 5.75)
Descriptors: MW 257.76, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1Cc2ccccc2C(c2ccc(F)c(F)c2)C1
InChIKey: SPUPMMOBNUTZEB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 259.3, ALogP 3.54, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CN1Cc2ccccc2C(c2ccc(Cl)c(F)c2)C1
InChIKey: FZJAPDJONFNIEV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 275.75, ALogP 4.06, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1ccc(C2CN(C)Cc3ccccc32)cc1F
InChIKey: LZYIBOJIMRPXNJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 255.34, ALogP 3.71, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1cc(C2CN(C)Cc3ccccc32)ccc1F
InChIKey: OBNBMYWZKYYXNS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 255.34, ALogP 3.71, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1cccc2c1CN(C)CC2c1ccc(F)c(F)c1
InChIKey: RUBLHLUAVCRNAN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 273.33, ALogP 3.85, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1ccc(C2CN(C)Cc3c(C)cccc32)cc1
InChIKey: DQNPRNKGUDQMJY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 251.37, ALogP 3.88, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1Cc2cc(F)ccc2C(c2ccccc2)C1
InChIKey: LULUPYXXDWTNNO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 241.31, ALogP 3.4, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1ccc2c(c1)CN(C)CC2c1ccc(F)c(F)c1
InChIKey: KNAQCUBNCHCAPI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 289.32, ALogP 3.55, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): COc1ccc2c(c1)CN(C)CC2c1cccc(C)c1
InChIKey: KYUYTLMYZDCTDV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 267.37, ALogP 3.58, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COc1ccc2c(c1)CN(C)CC2c1ccc(C)c(F)c1
InChIKey: HYXFPJJRAOYSTI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 285.36, ALogP 3.72, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CN1Cc2cc(O)ccc2C(c2ccc(F)c(F)c2)C1
InChIKey: WBMAKFNAAWXWBA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 275.3, ALogP 3.25, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1ccc(C2CN(C)Cc3cc(C)ccc32)cc1
InChIKey: LJEZBJASWTZZEM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 251.37, ALogP 3.88, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)CN(C)CC2c1ccc(F)c(F)c1
InChIKey: WUPUWAHXLJUMFK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 273.33, ALogP 3.85, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCC[N+](C)(C)Cc2ccc(Cl)cc2)cc1
InChIKey: HKRMWBKEZJIJNK-LJAQVGFWSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 756.5 nM (pChEMBL 6.119999885559082)
Descriptors: MW 596.15, ALogP 5.13, HBA 5, HBD 4, PSA 116.76, QED 0.12
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(C)(C)C[N+](C)(C)Cc2ccc(Cl)cc2)cc1
InChIKey: NBHKBEGQNUWGRE-PMERELPUSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 624.2, ALogP 5.76, HBA 5, HBD 4, PSA 116.76, QED 0.14
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](C)(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: ZQHBXNYECHRJKJ-NDEPHWFRSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 603.7, ALogP 3.91, HBA 7, HBD 3, PSA 126.43, QED 0.25
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](C)(CC3CCCCC3)CC2)cc1
InChIKey: VJTPWZBBLMLRGU-LJAQVGFWSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2497.4 nM (pChEMBL 5.599999904632568)
Descriptors: MW 565.74, ALogP 4.56, HBA 5, HBD 3, PSA 107.97, QED 0.31
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](Cc3ccc(Cl)cc3)(C(C)C)CC2)cc1
InChIKey: HDUFNCWFVWHJPJ-HKBQPEDESA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 893.5 nM (pChEMBL 6.050000190734863)
Descriptors: MW 622.19, ALogP 5.61, HBA 5, HBD 3, PSA 107.97, QED 0.2
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](Cc3ccc(Cl)cc3)(CC3CCCCC3)CC2)cc1
InChIKey: WSIWFXPEBHBVCW-DHUJRADRSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 676.28, ALogP 6.78, HBA 5, HBD 3, PSA 107.97, QED 0.15
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](Cc3ccc(Cl)cc3)(CC3CCc4ccccc4C3)CC2)cc1
InChIKey: QAZOBYCWYDQBSG-REEGWEMXSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 462.4 nM (pChEMBL 6.329999923706055)
Descriptors: MW 724.32, ALogP 7.01, HBA 5, HBD 3, PSA 107.97, QED 0.11
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](C)(CCc3ccccc3)CC2)cc1
InChIKey: ZXGVHVOAWOFUSH-PMERELPUSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1352.3 nM (pChEMBL 5.869999885559082)
Descriptors: MW 573.71, ALogP 4.22, HBA 5, HBD 3, PSA 107.97, QED 0.25
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)Cc2n(C)cc[n+]2C)cc1
InChIKey: XSRZYTWQASJNFR-QHCPKHFHSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 508.6, ALogP 2.51, HBA 6, HBD 3, PSA 116.78, QED 0.3
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)Cc2n(C)cc[n+]2Cc2ccc(Cl)cc2)cc1
InChIKey: RYMFOAUAWBJIBB-LJAQVGFWSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 619.14, ALogP 4.68, HBA 6, HBD 3, PSA 116.78, QED 0.17
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCc2n(Cc3ccc(Cl)cc3)cc[n+]2Cc2ccc(Cl)cc2)cc1
InChIKey: IDQDYULTECQGBI-UMSFTDKQSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 327.2 nM (pChEMBL 6.489999771118164)
Descriptors: MW 715.66, ALogP 6.5, HBA 6, HBD 4, PSA 125.57, QED 0.08
Compound (SMILES): Cc1csc2n(C)c(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC(C)C)cc3)c[n+]12
InChIKey: KCLCTPSCFVOYGG-DEOSSOPVSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 550.66, ALogP 3.45, HBA 7, HBD 4, PSA 125.79, QED 0.19
Compound (SMILES): Cc1csc2n(Cc3ccc(Cl)cc3)c(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC(C)C)cc3)c[n+]12
InChIKey: XCBLMGUSEAEAND-PMERELPUSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 661.2, ALogP 5.62, HBA 7, HBD 4, PSA 125.79, QED 0.11
Compound (SMILES): Cc1c[n+]2cc(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC(C)C)cc3)n(C)c2s1
InChIKey: YFPYHKSOTMFYSY-DEOSSOPVSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 550.66, ALogP 3.45, HBA 7, HBD 4, PSA 125.79, QED 0.19
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]([N+](C)(C)Cc3ccc(Cl)cc3)C2)cc1
InChIKey: IRQNZOGGZGSWQD-SMCANUKXSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1115.3 nM (pChEMBL 5.949999809265137)
Descriptors: MW 622.19, ALogP 5.61, HBA 5, HBD 3, PSA 107.97, QED 0.2
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC([N+]3(Cc4ccc(Cl)cc4)CCCC3)CC2)cc1
InChIKey: LFSUTWJOQHTMTB-XIFFEERXSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 881.5 nM (pChEMBL 6.050000190734863)
Descriptors: MW 648.22, ALogP 6.15, HBA 5, HBD 3, PSA 107.97, QED 0.18
Compound (SMILES): CC[N+]1(C2CCN(C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC(C)C)cc3)CC2)CCCC1
InChIKey: IKQNEBWRSMWPOA-NDEPHWFRSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 551.71, ALogP 4.31, HBA 5, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)cc1
InChIKey: AWAIMVZXXQUWMW-UMSFTDKQSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 378.6 nM (pChEMBL 6.420000076293945)
Descriptors: MW 692.66, ALogP 6.96, HBA 5, HBD 4, PSA 116.76, QED 0.08
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(C)Cc2ccc(Cl)cc2)cc1
InChIKey: QUPJVYNMOIZXHG-NDEPHWFRSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1429.2 nM (pChEMBL 5.840000152587891)
Descriptors: MW 582.12, ALogP 4.74, HBA 5, HBD 4, PSA 116.76, QED 0.18
Compound (SMILES): CC[N+](CC)(CCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Nc1ccc(C(=O)OC(C)C)cc1)Cc1ccc(Cl)cc1
InChIKey: VIXVIRHYJPIXPC-PMERELPUSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 584.3 nM (pChEMBL 6.230000019073486)
Descriptors: MW 610.18, ALogP 5.52, HBA 5, HBD 4, PSA 116.76, QED 0.14
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(Cc2ccc3ccccc3c2)Cc2ccc3ccccc3c2)cc1
InChIKey: CCMKPZZOFUAWCG-WBCKFURZSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 948.4 nM (pChEMBL 6.019999980926514)
Descriptors: MW 723.89, ALogP 7.96, HBA 5, HBD 4, PSA 116.76, QED 0.07
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: NTXIFNZVYVWYBG-JBVCSEDXSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 591.77, ALogP 4.85, HBA 5, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+]2(Cc3ccc(Cl)cc3)CCCC2)cc1
InChIKey: XBJVFFSOHGDXIL-PMERELPUSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 417.9 nM (pChEMBL 6.380000114440918)
Descriptors: MW 608.16, ALogP 5.27, HBA 5, HBD 4, PSA 116.76, QED 0.17
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+]2(Cc3ccc(Cl)cc3)CCCCC2)cc1
InChIKey: ZCGQKZSNOODCBF-HKBQPEDESA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 198.8 nM (pChEMBL 6.699999809265137)
Descriptors: MW 622.19, ALogP 5.66, HBA 5, HBD 4, PSA 116.76, QED 0.15
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+]2(C)CCCCCC2)cc1
InChIKey: OGASJMHZEUYYQJ-SANMLTNESA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 525.67, ALogP 3.83, HBA 5, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(C(C)C)C(C)C)cc1
InChIKey: CFOKNQFWJGSGNX-SANMLTNESA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 527.69, ALogP 4.07, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): N#CCCN1CCC(n2c(C3CCC3)nc3cnc4[nH]ccc4c32)CC1
InChIKey: OCIRMEXSJHOKRZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 348.45, ALogP 3.73, HBA 5, HBD 1, PSA 73.53, QED 0.78
Compound (SMILES): N#CCCN1CCC(n2c(CC3CCCC3)nc3cnc4[nH]ccc4c32)CC1
InChIKey: UBZUEMPLVWIZSF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.51, ALogP 4.2, HBA 5, HBD 1, PSA 73.53, QED 0.72
Compound (SMILES): N#CCCN1CCC(n2c(CC3CCCO3)nc3cnc4[nH]ccc4c32)CC1
InChIKey: WKQIRKOOEYBXBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.48, ALogP 3.18, HBA 6, HBD 1, PSA 82.76, QED 0.74
Compound (SMILES): N#CCCN1CCC(n2c(CCC3CCCO3)nc3cnc4[nH]ccc4c32)CC1
InChIKey: IDDHWYDNSZAERL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 392.51, ALogP 3.57, HBA 6, HBD 1, PSA 82.76, QED 0.69
Compound (SMILES): N#CCCN1CCC(n2c(CC3CCOCC3)nc3cnc4[nH]ccc4c32)CC1
InChIKey: IHGDOACPUGCURU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 392.51, ALogP 3.43, HBA 6, HBD 1, PSA 82.76, QED 0.72
Compound (SMILES): Cn1ccnc1CCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: KXHHHVBBNMUUHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 402.51, ALogP 2.98, HBA 7, HBD 1, PSA 91.35, QED 0.54
Compound (SMILES): N#CCCN1CCC(n2c(CCn3cccn3)nc3cnc4[nH]ccc4c32)CC1
InChIKey: NAZZHHIADOHDRQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 388.48, ALogP 2.9, HBA 7, HBD 1, PSA 91.35, QED 0.55
Compound (SMILES): Cn1ccc(CCc2nc3cnc4[nH]ccc4c3n2C2CCN(CCC#N)CC2)n1
InChIKey: FZAQNNWDACGYDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 402.51, ALogP 2.98, HBA 7, HBD 1, PSA 91.35, QED 0.54
Compound (SMILES): CC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: UTZZUPODPHWAMC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 > 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 365.44, ALogP 2.1, HBA 6, HBD 2, PSA 102.63, QED 0.72
Compound (SMILES): CCOC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: KBCYHNNFEYIPGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 395.47, ALogP 2.71, HBA 7, HBD 2, PSA 111.86, QED 0.66
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: YIOKZYGRSNWOOM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 401.5, ALogP 1.51, HBA 7, HBD 2, PSA 119.7, QED 0.65
Compound (SMILES): CC(C)CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: MWDRVQPRAPNFKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 443.58, ALogP 2.54, HBA 7, HBD 2, PSA 119.7, QED 0.55
Compound (SMILES): CC(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: HSLAVUBHRFFYBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 > 6500 nM (pChEMBL 5.186999797821045)
Descriptors: MW 379.47, ALogP 2.14, HBA 6, HBD 2, PSA 102.63, QED 0.68