lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@H](C)C(=O)[O-])cc1)c1nc2ccccc2o1.[Na+]
InChIKey: UHVQDRJUQKVGRM-FSRHSHDFSA-M
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human GAL4-fused PPARdelta ligand binding domain expressed in COS-1 cells after 20 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.54, ALogP 5.7, HBA 5, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@@H](C)C(=O)[O-])cc1)c1nc2ccccc2o1.[Na+]
InChIKey: UHVQDRJUQKVGRM-FYZYNONXSA-M
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human GAL4-fused PPARdelta ligand binding domain expressed in COS-1 cells after 20 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 424.54, ALogP 5.7, HBA 5, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): CCCCCCCN(CCc1ccc(OCC(=O)[O-])cc1)c1nc2ccccc2o1.[Na+]
InChIKey: JLNJTZNPYKJRPB-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human GAL4-fused PPARdelta ligand binding domain expressed in COS-1 cells after 20 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 410.51, ALogP 5.31, HBA 5, HBD 1, PSA 75.8, QED 0.38
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@H](Cc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1.NC1CCCCC1
InChIKey: KQVYIGLKGUWHDO-XXIQNXCHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human GAL4-fused PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 599.82
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QUFQQFYKFBCORO-HOEBCYHMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 804.95, ALogP 4.5, HBA 6, HBD 6, PSA 186.72, QED 0.08
Compound (SMILES): CCCCCCNC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3CC2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: WVNSYHVZQAASSJ-GLHCAIBUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 0.392 nM (pChEMBL 9.40999984741211)
Descriptors: MW 745.92, ALogP 4.36, HBA 6, HBD 5, PSA 170.93, QED 0.09
Compound (SMILES): CCCCCCCCCCNC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3CC2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: WFQWSOUNVMCTDA-JJJXQQJGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 802.03, ALogP 5.92, HBA 6, HBD 5, PSA 170.93, QED 0.06
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IEOKCLLMHXVIJQ-YANNGAQKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membrane after 2 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 842.01, ALogP 5.69, HBA 6, HBD 5, PSA 170.93, QED 0.08
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc(C3CCCCC3)cc2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DSUOWPNLSUAGQP-YANNGAQKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 848.06, ALogP 6.07, HBA 6, HBD 5, PSA 170.93, QED 0.08
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2cccc3ccccc23)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DGMKSIGFUTVKOI-FFBMCEGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 0.533 nM (pChEMBL 9.270000457763672)
Descriptors: MW 815.97, ALogP 5.18, HBA 6, HBD 5, PSA 170.93, QED 0.09
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc3ccccc3c2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CQOAPYWHJVMCBI-FFBMCEGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 815.97, ALogP 5.18, HBA 6, HBD 5, PSA 170.93, QED 0.09
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC4CCN(CCCC(=O)c5ccccc5C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: SMZSZJJPCBPLCN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from EGFP-fused human M1 receptor N-terminal truncated at 17 residues expressed in HEK293 cells assessed as reduction of [3H]NMS dissociation rate after 22 hrs by liquid scintillation counting
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 871.18, ALogP 8.29, HBA 9, HBD 1, PSA 143.07, QED 0.03
Compound (SMILES): CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1.Cl
InChIKey: HJCOVULGUXGGSU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from EGFP-fused human M1 receptor N-terminal truncated at 17 residues expressed in HEK293 cells after 22 hrs by liquid scintillation counting
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 301.47, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Cc1ccccc1C(=O)CCCN1CCC(CCCCCN)CC1
InChIKey: DXPBRIOEFRSDGR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from EGFP-fused human M1 receptor N-terminal truncated at 17 residues expressed in HEK293 cells after 22 hrs by liquid scintillation counting
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 330.52, ALogP 4.19, HBA 3, HBD 1, PSA 46.33, QED 0.52
Compound (SMILES): CC(C)N(Cc1ncc[nH]1)c1cccc(Cl)c1
InChIKey: QGZAJIFGXCMZIC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Agonist activity at rat TAAR1 receptor expressed in HEK293 cells after 30 mins
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 249.75, ALogP 3.48, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccc(Cl)cc1
InChIKey: AOHLEOYTKMSKPD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Agonist activity at rat TAAR1 receptor expressed in HEK293 cells after 30 mins
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 249.75, ALogP 3.48, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccc(Cl)c(Cl)c1
InChIKey: QTQMKNGHALLZKU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 284.19, ALogP 4.13, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1cc(Cl)cc(Cl)c1
InChIKey: KZBNGNUZGDEUKC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 284.19, ALogP 4.13, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccc(F)cc1
InChIKey: VRTRCQWZSDTCHC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 233.29, ALogP 2.96, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): COc1cccc(N(Cc2cnc[nH]2)C(C)C)c1
InChIKey: DCFNZAPUZDWYSA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Agonist activity at rat TAAR1 receptor expressed in HEK293 cells after 30 mins
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 245.33, ALogP 2.83, HBA 3, HBD 1, PSA 41.15, QED 0.88
Compound (SMILES): CN(Cc1cnc[nH]1)c1cccc(Cl)c1
InChIKey: IIUBDHLOHUCRSC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 221.69, ALogP 2.7, HBA 2, HBD 1, PSA 31.92, QED 0.86
Compound (SMILES): CCN(Cc1cnc[nH]1)c1cccc(Cl)c1
InChIKey: ZARRGCILTZSYCE-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 235.72, ALogP 3.09, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): COc1cccc(N(Cc2cnc[nH]2)C(C)C)n1
InChIKey: HXJNMJJXCIYGOW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Agonist activity at rat TAAR1 receptor expressed in HEK293 cells after 30 mins
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 246.31, ALogP 2.23, HBA 4, HBD 1, PSA 54.04, QED 0.88
Compound (SMILES): CCc1cccc(CC)c1Cc1ncc[nH]1
InChIKey: NIRASHDWADNQJU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 214.31, ALogP 3.13, HBA 1, HBD 1, PSA 28.68, QED 0.83
Compound (SMILES): CN(Cc1cnc[nH]1)c1ccccc1
InChIKey: VWXWLDOGZCBVFN-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 187.25, ALogP 2.05, HBA 2, HBD 1, PSA 31.92, QED 0.8
Compound (SMILES): CCN(Cc1cnc[nH]1)c1ccccc1
InChIKey: ZAOIDGNRHJWXTG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 201.27, ALogP 2.44, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccccc1
InChIKey: ZJORNDARWIBRJD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Agonist activity at rat TAAR1 receptor expressed in HEK293 cells after 30 mins
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 215.3, ALogP 2.82, HBA 2, HBD 1, PSA 31.92, QED 0.85
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@]34O[C@@]4(C)CC[C@@H]12
InChIKey: UVJYAKBJSGRTHA-CUZKYEQNSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 17420 nM (pChEMBL 4.760000228881836)
Descriptors: MW 246.31, ALogP 2.37, HBA 3, HBD 0, PSA 38.83, QED 0.28
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 mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 35.48 nM (pChEMBL 7.449999809265137)
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: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki >= 6200 nM (pChEMBL 5.208000183105469)
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: Agonist activity at human mGLuR2 expressed in CHO cell membrane assessed as [32S]GTPgammaS after 30 mins by scintillation counting
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 414.91, ALogP 4.87, HBA 5, HBD 0, PSA 42.66, QED 0.6
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: Agonist activity at human mGLuR2 expressed in CHO cell membrane assessed as [32S]GTPgammaS after 30 mins by scintillation counting
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
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: Agonist activity at human mGLuR2 expressed in CHO cell membrane assessed as [32S]GTPgammaS after 30 mins by scintillation counting
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
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: Agonist activity at human mGLuR2 expressed in CHO cell membrane assessed as [32S]GTPgammaS after 30 mins by scintillation counting
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 432.9, ALogP 5.01, HBA 5, HBD 0, PSA 42.66, QED 0.57
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 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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 320.33, ALogP 0.86, HBA 4, HBD 4, PSA 121.88, QED 0.54
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
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Taiwan/3446/2002(H3N2) 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 = 5.9 nM (pChEMBL 8.229999542236328)
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/Udorn/307/1972 H3N2)
UniProt: P0DOF9
Assay: Inhibition of Influenza A virus A/Udorn/1972(H3N2) 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 = 0.35 nM (pChEMBL 9.460000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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(-c3cncs3)c2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIKey: LZRNDAKXSHXRJN-GOSISDBHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 523.6, ALogP 3.71, HBA 6, HBD 2, PSA 102.15, QED 0.46
Compound (SMILES): Cn1cncc1-c1cccc(C2(NC(=O)C[C@H](N)Cc3ccccc3F)CCS(=O)(=O)CC2)c1
InChIKey: TTWZAAYXZUKVPX-OAQYLSRUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 484.6, ALogP 2.71, HBA 6, HBD 2, PSA 107.08, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nc(-c3ccccc3)cs2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: VAZDHWYBVPKEEP-LJQANCHMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 517.65, ALogP 3.44, HBA 7, HBD 2, PSA 111.38, QED 0.47
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 505.61, ALogP 3.57, HBA 6, HBD 2, PSA 102.15, QED 0.51
Compound (SMILES): Cc1sc(C2(NC(=O)C[C@H](N)Cc3ccccc3F)CCS(=O)(=O)CC2)nc1-c1ccccc1
InChIKey: FKSXZNKCPISBDB-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 440.49, ALogP 2.58, HBA 4, HBD 2, PSA 89.26, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)CN(C)CC2c1cccc(Cl)c1
InChIKey: ZXQHLFVRUPRIEJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
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: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of rat NET
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 40.5 nM (pChEMBL 7.389999866485596)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 806 nM (pChEMBL 6.090000152587891)
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 = 25 nM (pChEMBL 7.599999904632568)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 98.8 nM (pChEMBL 7)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 44.7 nM (pChEMBL 7.349999904632568)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 687 nM (pChEMBL 6.159999847412109)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 178.5 nM (pChEMBL 6.75)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 87.6 nM (pChEMBL 7.059999942779541)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 97.9 nM (pChEMBL 7.010000228881836)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 58.8 nM (pChEMBL 7.230000019073486)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 41.2 nM (pChEMBL 7.380000114440918)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 860.2 nM (pChEMBL 6.070000171661377)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 998.9 nM (pChEMBL 6)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 181.2 nM (pChEMBL 6.739999771118164)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 104.7 nM (pChEMBL 6.980000019073486)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 94.6 nM (pChEMBL 7.019999980926514)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 555.9 nM (pChEMBL 6.25)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 405.1 nM (pChEMBL 6.389999866485596)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 548.8 nM (pChEMBL 6.260000228881836)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 311.2 nM (pChEMBL 6.510000228881836)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 108.3 nM (pChEMBL 6.960000038146973)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 82.5 nM (pChEMBL 7.079999923706055)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 327.8 nM (pChEMBL 6.480000019073486)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 336.8 nM (pChEMBL 6.46999979019165)
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 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
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 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
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 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
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 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
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 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
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 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 388.48, ALogP 2.9, HBA 7, HBD 1, PSA 91.35, QED 0.55