lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1csc(Cc2c[nH]cn2)c1C.Cl
InChIKey: GZZNAWUGVJREAO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 192.29, ALogP 2.68, HBA 2, HBD 1, PSA 28.68, QED 0.78
Compound (SMILES): Cc1ccc(Cc2c[nH]cn2)s1.Cl
InChIKey: ATVBNDBYIJZBDX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 178.26, ALogP 2.37, HBA 2, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): Cc1ccsc1Cc1c[nH]cn1.Cl
InChIKey: CFGCTAFNKAIFIZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 178.26, ALogP 2.37, HBA 2, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): Cl.c1csc(Cc2c[nH]cn2)c1
InChIKey: KYFBBRSBINZMEG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 164.23, ALogP 2.06, HBA 2, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Brc1ccsc1Cc1c[nH]cn1.Cl
InChIKey: CYCSRYMQDJPPPP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 243.13, ALogP 2.82, HBA 2, HBD 1, PSA 28.68, QED 0.86
Compound (SMILES): Cl.c1ccc2sc(Cc3c[nH]cn3)cc2c1
InChIKey: HHXSEYOQHGRHLQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 214.29, ALogP 3.22, HBA 2, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): Brc1csc(Cc2c[nH]cn2)c1.Cl
InChIKey: QANSZURCNUYTNN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22086
Assay: In vitro binding affinity against alpha-2C adrenergic receptor of male Wistar rat
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 243.13, ALogP 2.82, HBA 2, HBD 1, PSA 28.68, QED 0.86
Compound (SMILES): Brc1csc(Cc2c[nH]cn2)c1Br.Cl
InChIKey: XNMBACTYPDPZEE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 322.02, ALogP 3.59, HBA 2, HBD 1, PSA 28.68, QED 0.9
Compound (SMILES): Cl.c1nc(Cc2cc3c(s2)CCCC3)c[nH]1
InChIKey: NJQXHOLOWIMQGX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 218.32, ALogP 2.94, HBA 2, HBD 1, PSA 28.68, QED 0.82
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](O)[C@H](N)CCCCN.Cl.Cl
InChIKey: GLZQKMHLAWEASY-YUFDCCDASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15684
Assay: Compound was evaluated for its inhibitory potency against purified membrane bound rat brain Aminopeptidase M using [3H]Leu-enkephalin as substrate
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 376.46, ALogP 0.19, HBA 6, HBD 5, PSA 143.46, QED 0.3
Compound (SMILES): Cl.Cl.Fc1ccc(C2CC(N3CCN(C/C=C/c4ccccc4)CC3)c3cc(F)ccc32)cc1
InChIKey: JTPPARCIMAJCLR-RDRKJGRWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Effect on synaptosomal uptake inhibition of Dopamine transporter
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 430.54, ALogP 5.87, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): Cl.Cl.O[C@@H]1CCN(Cc2ccccc2F)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: SWZSMKRZXAIDDB-TVLOEWINSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 368.5, ALogP 3.64, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(N2CC[C@@H](O)[C@H](N3CCC(c4ccccc4)CC3)C2)cc1
InChIKey: NUCMOZMWMASRLQ-HLUKFBSCSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 381.48, ALogP 3.41, HBA 5, HBD 1, PSA 69.85, QED 0.65
Compound (SMILES): Cl.O=C(c1ccccc1)N1CC[C@@H](N2CCC(c3ccccc3)CC2)[C@H](O)C1
InChIKey: BXUREDYKENNOGJ-HLUKFBSCSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 364.49, ALogP 3.14, HBA 3, HBD 1, PSA 43.78, QED 0.91
Compound (SMILES): Cl.O=C(c1ccccc1)N1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)CC2)C1
InChIKey: YGPBFDUDHDGNNO-HLUKFBSCSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 364.49, ALogP 3.14, HBA 3, HBD 1, PSA 43.78, QED 0.91
Compound (SMILES): Cl.Cl.O[C@@H]1CNCC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: NHJDKGSFLQGDTL-UWGSCQAASA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.38, ALogP 1.59, HBA 3, HBD 2, PSA 35.5, QED 0.85
Compound (SMILES): Cl.Cl.O[C@@H]1CCN(Cc2ccccc2)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: AAVGRLPHHMEEKP-TVLOEWINSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.51, ALogP 3.5, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): Cl.Cl.OCCCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: XLUYOXXDJBXFIO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Effect on synaptosomal uptake inhibition of Dopamine transporter
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 386.49, ALogP 3.93, HBA 3, HBD 1, PSA 26.71, QED 0.76
Compound (SMILES): COc1ccc(C2CCN(CCCCc3ccccc3)CC2)cc1.Cl
InChIKey: ZIVPPZVHTNOLCK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]-raclopride binding at Dopamine receptor D2 in rat brain membranes.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 323.48, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): Cl.Cl.O[C@@H]1CN(Cc2ccccc2Br)CC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: SWOBPXJSPPAVDG-TVLOEWINSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 429.4, ALogP 4.26, HBA 3, HBD 1, PSA 26.71, QED 0.79
Compound (SMILES): Cl.O=C(c1ccc(I)cc1)N1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)CC2)C1
InChIKey: FQHWWOCDOZDJCD-HLUKFBSCSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 490.39, ALogP 3.75, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): Cl.O=C(c1ccccc1I)N1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)CC2)C1
InChIKey: HBFWIEGQTRBKIU-HLUKFBSCSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 490.39, ALogP 3.75, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): Cc1ccc(CN2CC[C@@H](O)[C@H](N3CCC(c4ccccc4)CC3)C2)cc1.Cl.Cl
InChIKey: NYJVSZZREVKCQK-NILKIKDOSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 364.53, ALogP 3.81, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): Cl.O=C(c1cccc(I)c1)N1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)CC2)C1
InChIKey: JXYXGUASEXOXSU-HLUKFBSCSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 490.39, ALogP 3.75, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): Cc1cccc(CN2CC[C@@H](O)[C@H](N3CCC(c4ccccc4)CC3)C2)c1.Cl.Cl
InChIKey: KMPCDBOJAAOZDA-NILKIKDOSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 364.53, ALogP 3.81, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): Cc1ccccc1CN1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)CC2)C1.Cl.Cl
InChIKey: MUSUKXVGUMSMFT-NILKIKDOSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.53, ALogP 3.81, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): Cl.Cl.O[C@@H]1CCN(Cc2cccc(Br)c2)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: NJLKBJBHKJVUFA-TVLOEWINSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 429.4, ALogP 4.26, HBA 3, HBD 1, PSA 26.71, QED 0.79
Compound (SMILES): Cl.Cl.O[C@@H]1CN(Cc2ccccc2)CC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: QCWFKMYUXHBRDA-TVLOEWINSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 350.51, ALogP 3.5, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): Cl.Cl.O[C@@H]1CN(Cc2ccc(Br)cc2)CC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: BCFFIKQVAUUBRG-TVLOEWINSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 429.4, ALogP 4.26, HBA 3, HBD 1, PSA 26.71, QED 0.79
Compound (SMILES): Cl.Cl.O[C@@H]1CCN(Cc2ccccc2Br)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: IWFHWRINUPAGMB-TVLOEWINSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 429.4, ALogP 4.26, HBA 3, HBD 1, PSA 26.71, QED 0.79
Compound (SMILES): Cl.Cl.O[C@@H]1CCN(Cc2cccc(F)c2)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: BFOKSIMQPCXAAV-TVLOEWINSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 368.5, ALogP 3.64, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)O)nc2-3)cc1OC1CCCC1.Cl
InChIKey: IEYVFYZFKMJPLX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 397.48, ALogP 2.97, HBA 8, HBD 2, PSA 108.31, QED 0.66
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1cccc(C#Cc2cccnc2)c1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C.Cl
InChIKey: JYHBIGDEKGRNMF-CYDNWXJGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 703.84, ALogP 3.83, HBA 8, HBD 5, PSA 153.12, QED 0.12
Compound (SMILES): CCCN1Cc2ccccc2C2c3cc(O)c(O)cc3OCC21.Cl
InChIKey: JJVMZJUGBIGJRB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1-like receptor in porcine striata homogenate
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 311.38, ALogP 3.22, HBA 4, HBD 2, PSA 52.93, QED 0.84
Compound (SMILES): Cl.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCNc1ccccc1-3
InChIKey: WKPFTTRWUKUWFJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA polymerase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 360.46, ALogP 5.48, HBA 3, HBD 2, PSA 54.26, QED 0.64
Compound (SMILES): Cl.Cl.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCN1CCCCC1)c1ccccc1-3
InChIKey: WVFFWVNVIMFHED-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA polymerase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 471.65, ALogP 6.36, HBA 4, HBD 1, PSA 48.71, QED 0.47
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OC.Cl
InChIKey: MRJSJRJCZKKXJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of [125I]4-(3-iodoanilino)-6,7-dimethoxyquinazoline from EGFR tyrosine kinase in human A431 cell membranes
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 299.31, ALogP 3.53, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): CCOc1cc2ncnc(Nc3cc(F)cc(C(F)(F)F)c3)c2cc1OCC.Cl
InChIKey: KAYIYWSLCUKKOW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of [125I]4-(3-iodoanilino)-6,7-dimethoxyquinazoline from EGFR tyrosine kinase in human A431 cell membranes
Measurement: IC50 = 8.95 nM (pChEMBL 8.050000190734863)
Descriptors: MW 395.36, ALogP 5.33, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): COc1cc2ncnc(Nc3cc(F)cc(C(F)(F)F)c3)c2cc1OC.Cl
InChIKey: AEWJTGHUFCBOAK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of [125I]4-(3-iodoanilino)-6,7-dimethoxyquinazoline from EGFR tyrosine kinase in human A431 cell membranes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.3, ALogP 4.55, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): CCOc1cc2ncnc(NCc3ccc(F)cc3)c2cc1OCC.Cl
InChIKey: YNGFFHNVBVXSPX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of [125I]4-(3-iodoanilino)-6,7-dimethoxyquinazoline from EGFR tyrosine kinase in human A431 cell membranes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 341.39, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.7
Compound (SMILES): COc1cc2ncnc(NCc3ccc(F)cc3)c2cc1OC.Cl
InChIKey: GTMCNGDBIPZTGE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of [125I]4-(3-iodoanilino)-6,7-dimethoxyquinazoline from EGFR tyrosine kinase in human A431 cell membranes
Measurement: IC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 313.33, ALogP 3.4, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): CCOc1cc2ncnc(Nc3ccccc3F)c2cc1OCC.Cl
InChIKey: CBEBWRHOWHNYSI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of [125I]4-(3-iodoanilino)-6,7-dimethoxyquinazoline from EGFR tyrosine kinase in human A431 cell membranes
Measurement: IC50 = 9.31 nM (pChEMBL 8.029999732971191)
Descriptors: MW 327.36, ALogP 4.31, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OCC.Cl
InChIKey: SZJGPFJURVKYBW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of [125I]4-(3-iodoanilino)-6,7-dimethoxyquinazoline from EGFR tyrosine kinase in human A431 cell membranes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 327.36, ALogP 4.31, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): CO[C@@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1.Cl
InChIKey: WDSMSCHEQIXUJD-UDHFTORSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 245.37, ALogP 3.04, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN(C)CC[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@@]31C.Cl
InChIKey: XFGQMOJIYGGEOW-RPNFFJKYSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 263.47, ALogP 4.43, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2ccccc2OC)CC1.Cl
InChIKey: MDNQMZQXRHYHBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain 5HT1A receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 470.57, ALogP 1.44, HBA 10, HBD 0, PSA 86.76, QED 0.44
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: AQVOYEKSNXXHIW-AEFICSSHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): Cl.O=C1NCCc2[nH]c(-c3ccncn3)cc21
InChIKey: KHWDEZGSIXUONI-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 214.23, ALogP 0.76, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)CCN1CCCCC1)C(=O)Nc1cnc2ccccc2c1.Cl.Cl
InChIKey: BSSVEZVFYPIDQV-ASMAMLKCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 452.6, ALogP 4.07, HBA 5, HBD 2, PSA 91.4, QED 0.47
Compound (SMILES): Cc1c(C(=O)C2C(C)(C)C2(C)C)c2ccccc2n1CCN1CCOCC1.Cl
InChIKey: BMGYPKGUPADDSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 368.52, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.74
Compound (SMILES): COCC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.Cl
InChIKey: FQPCQVMXIOVFGD-IYPAPVHQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 257.31, ALogP 0.46, HBA 4, HBD 1, PSA 65.36, QED 0.78
Compound (SMILES): CNCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1.Cl
InChIKey: KMLOQJPCJKPNQP-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 452.54, ALogP 3.06, HBA 5, HBD 4, PSA 116.4, QED 0.29
Compound (SMILES): Cl.Cl.O=C1N=C(NC2CCCCC2)C2(CCNCC2)N1c1cccc(F)c1
InChIKey: XFPSLVLPVPXAMH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.43, ALogP 3.21, HBA 3, HBD 2, PSA 56.73, QED 0.87
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1.Cl
InChIKey: INLLMTGMGIGLRA-LXCLTORNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 1312 nM (pChEMBL 5.880000114440918)
Descriptors: MW 480.61, ALogP 5.31, HBA 4, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): CNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1.Cl
InChIKey: GTCGYEBNZCSLMK-JTHROIFXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 2099 nM (pChEMBL 5.679999828338623)
Descriptors: MW 466.59, ALogP 4.96, HBA 4, HBD 3, PSA 73.47, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1.Cl
InChIKey: OLPYKCSGNWNJNZ-LXCLTORNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 466.59, ALogP 5.56, HBA 4, HBD 3, PSA 73.47, QED 0.42
Compound (SMILES): CC[N+](CC)(CC)CCOc1cc(OCC[N+](CC)(CC)CC)c(C(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc1OCC[N+](CC)(CC)CC.Cl.[Br-].[Br-].[Br-]
InChIKey: UTRHBCJTDKKYBG-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus Acetylcholinesterase
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 863.27, ALogP 8.31, HBA 7, HBD 3, PSA 110.81, QED 0.04
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(C(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc1.Cl.[Br-]
InChIKey: QTEPNTMUOBAANA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica Acetylcholinesterase
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 574.79, ALogP 5.8, HBA 5, HBD 3, PSA 92.35, QED 0.11
Compound (SMILES): CC[N+](CC)(CC)CCOc1cc(OCC[N+](CC)(CC)CC)cc(C(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)c1.Cl.[Br-].[Br-]
InChIKey: VPCABIGJOLMKNO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus Acetylcholinesterase
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 719.03, ALogP 7.06, HBA 6, HBD 3, PSA 101.58, QED 0.06
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)NCCc2ccccc2)cc1)COc1ccccc1
InChIKey: UUSMRDPDASXAOR-JIDHJSLPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 449.62, ALogP 3.79, HBA 4, HBD 4, PSA 65.55, QED 0.25
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)NC2CCCCC2)cc1)COc1ccccc1
InChIKey: ZBKWDRFPPGDEGA-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 427.61, ALogP 3.88, HBA 4, HBD 4, PSA 65.55, QED 0.34
Compound (SMILES): Cl.O=[N+]([O-])c1cccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)c1
InChIKey: AIYZNELMECAIHC-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 466.56, ALogP 3.98, HBA 6, HBD 4, PSA 108.69, QED 0.15
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1
InChIKey: VRLQSDSKVPDQKT-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 466.56, ALogP 3.98, HBA 6, HBD 4, PSA 108.69, QED 0.15
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1
InChIKey: OTTKOPRYHISQCE-BOXHHOBZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 500.65, ALogP 2.71, HBA 6, HBD 5, PSA 125.71, QED 0.2
Compound (SMILES): Cl.O=C(Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1)Oc1ccccc1
InChIKey: LEJIWXLFJUJEEP-BOXHHOBZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 406.48, ALogP 3.87, HBA 5, HBD 3, PSA 79.82, QED 0.45
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccccc2)cc1)COc1ccccc1
InChIKey: IVKSXSKSQTVMQR-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 421.57, ALogP 4.07, HBA 4, HBD 4, PSA 65.55, QED 0.29
Compound (SMILES): Cl.O=[N+]([O-])c1ccccc1NC(=S)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: SKYFPGPCAYZMNK-BDQAORGHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 466.56, ALogP 3.98, HBA 6, HBD 4, PSA 108.69, QED 0.15
Compound (SMILES): COc1ccccc1NC(=S)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1.Cl
InChIKey: VCSHPGFEXOTTDX-BOXHHOBZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 451.59, ALogP 4.08, HBA 5, HBD 4, PSA 74.78, QED 0.26
Compound (SMILES): COc1cccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)c1.Cl
InChIKey: GDWOBMZVSVAZQR-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 451.59, ALogP 4.08, HBA 5, HBD 4, PSA 74.78, QED 0.26
Compound (SMILES): Cl.O=C(Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1)c1ccccc1
InChIKey: IAVNJUYGRPZKCF-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 390.48, ALogP 3.51, HBA 4, HBD 3, PSA 70.59, QED 0.46
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(Br)cc2)cc1)COc1ccccc1
InChIKey: YSIZCQWAOAZASM-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 500.46, ALogP 4.83, HBA 4, HBD 4, PSA 65.55, QED 0.24
Compound (SMILES): COC(=O)c1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1.Cl
InChIKey: IIEZUVNUABVUBS-BQAIUKQQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 479.6, ALogP 3.85, HBA 6, HBD 4, PSA 91.85, QED 0.19
Compound (SMILES): Cc1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1.Cl
InChIKey: WYASXBOLSBAFGX-BQAIUKQQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 435.59, ALogP 4.38, HBA 4, HBD 4, PSA 65.55, QED 0.28
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(F)cc2)cc1)COc1ccccc1
InChIKey: ONHDRGDOMWFVEB-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 439.56, ALogP 4.21, HBA 4, HBD 4, PSA 65.55, QED 0.28
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(I)cc2)cc1)COc1ccccc1
InChIKey: ICKUXTSXEHWQSP-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 547.46, ALogP 4.67, HBA 4, HBD 4, PSA 65.55, QED 0.17
Compound (SMILES): Cl.O=S(=O)(Nc1ccccc1)c1ccc(CCNC[C@@H](O)COc2ccccc2)cc1
InChIKey: HFGKUUIDPMFEBL-ZMBIFBSDSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.54, ALogP 3.06, HBA 5, HBD 3, PSA 87.66, QED 0.41
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(Nc2ccccc2)cc1)COc1ccccc1
InChIKey: JDDBFLDPVCNEHW-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 362.47, ALogP 4, HBA 4, HBD 3, PSA 53.52, QED 0.48
Compound (SMILES): Cl.N#C/N=C(\Nc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: GVOAACZHWDLLIX-BQAIUKQQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 429.52, ALogP 3.62, HBA 5, HBD 4, PSA 101.7, QED 0.17
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)NCc2ccccc2)cc1)COc1ccccc1
InChIKey: ASBNHDIFMTVLGP-BQAIUKQQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 435.59, ALogP 3.75, HBA 4, HBD 4, PSA 65.55, QED 0.27
Compound (SMILES): COc1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1.Cl
InChIKey: ZFEXWHMXROQZCT-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.59, ALogP 4.08, HBA 5, HBD 4, PSA 74.78, QED 0.26
Compound (SMILES): CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(C#N)c1.Cl
InChIKey: IFWPZKFWNGLFCD-UFTMZEDQSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human calcium receptor expressed in HEK293 4.0-7 cells assessed as inhibition of intracellular calcium release by FLIPR assay
Measurement: IC50 = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 474.6, ALogP 4.56, HBA 6, HBD 2, PSA 91.58, QED 0.37
Compound (SMILES): CO/N=c1\ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.Cl
InChIKey: BVTIAMPBWIRHKX-BKZSBQMKSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 433.2, ALogP -2.52, HBA 11, HBD 6, PSA 222.36, QED 0.19
Compound (SMILES): CCN(CC)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1.Cl
InChIKey: FEQXTCXKVFPREY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 394.48, ALogP 1.85, HBA 8, HBD 1, PSA 105.54, QED 0.7
Compound (SMILES): Cl.O=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIKey: RUFCUNSVBIYRLT-CPLNNKCJSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 430.51, ALogP 1.09, HBA 6, HBD 3, PSA 111.21, QED 0.49
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1.Cl
InChIKey: SLOKNOUVIOWJAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 587.69, ALogP 2.24, HBA 10, HBD 2, PSA 128.29, QED 0.44
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1.Cl
InChIKey: AMUDGJNCWOTGGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 589.7, ALogP 2.49, HBA 10, HBD 2, PSA 128.29, QED 0.38
Compound (SMILES): Cl.N=C(N)c1cc2cc(-c3ccccc3)ccc2s1
InChIKey: ZYTSIJJTCUCVMV-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 252.34, ALogP 3.85, HBA 2, HBD 2, PSA 49.87, QED 0.53
Compound (SMILES): C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cccc([N+](=O)[O-])c4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.Cl.[I-].[I-].[I-]
InChIKey: XMQKXUJQCFEACJ-GVHKZQBISA-L
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Apparent telomerase inhibition by G-quadruplex mechanism
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 707.82, ALogP 7.71, HBA 4, HBD 2, PSA 112.14, QED 0.11
Compound (SMILES): C[n+]1ccc(-c2c3nc(c(-c4cccc([N+](=O)[O-])c4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cccc([N+](=O)[O-])c4)c4nc2C=C4)C=C3)cc1.Cl.[I-].[I-]
InChIKey: DQRPSOCXZSUKDL-MPOGNFLQSA-M
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Apparent telomerase inhibition by G-quadruplex mechanism
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 736.79, ALogP 8.79, HBA 6, HBD 2, PSA 151.4, QED 0.1
Compound (SMILES): Cl.O=S(=O)(Nc1ccncc1NC1CCCCC1)C(F)(F)F
InChIKey: ZLKXJTFNFOFRKW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 323.34, ALogP 3.09, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CS(=O)(=O)Nc1ccncc1NC1CCCCC1.Cl.O
InChIKey: USNOEMGNPRZBTH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 269.37, ALogP 2.2, HBA 4, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): CS(=O)(=O)Nc1ccncc1NC1CCCCCC1.Cl
InChIKey: UMNWCBZVLJKUJR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 283.4, ALogP 2.59, HBA 4, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): Cl.O=C(c1ccccc1)C1(c2ccccc2)CCN([C@@H]2CCCC[C@H]2O)CC1
InChIKey: IUDIOUAOBWWKLA-HLUKFBSCSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 363.5, ALogP 4.21, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): Cl.O=C(c1ccccc1)C1(c2ccccc2)CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: JIYGUFFEEXISBD-JUJAXGASSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 411.55, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.65
Compound (SMILES): Cl.O=C(c1ccc(F)cc1)C1(c2ccccc2)CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: JSIJSBDNCJVEBZ-JUJAXGASSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 429.54, ALogP 4.57, HBA 3, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): Cl.O=C(Cc1ccccc1)C1(c2ccccc2)CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: SQGZVMSLHYMSQP-CNZCJKERSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 425.57, ALogP 4.36, HBA 3, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): Cl.O=C(c1ccccc1)C1CCN([C@@H]2CCCC[C@H]2O)CC1
InChIKey: FQFVRIJFPPCLRT-GBNZRNLASA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 287.4, ALogP 2.88, HBA 3, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): Cl.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CCCC[C@H]2O)CC1
InChIKey: XKKLPTKVUHGIPN-GBNZRNLASA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 305.39, ALogP 3.02, HBA 3, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): Cl.O=C(c1ccc(Br)cc1)C1CCN([C@@H]2CCCC[C@H]2O)CC1
InChIKey: HMFMEQUORHBVTC-GBNZRNLASA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 366.3, ALogP 3.65, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): Cl.O=C(c1cccs1)C1CCN([C@@H]2CCCC[C@H]2O)CC1
InChIKey: RKRFWGYOMXMHFB-DTPOWOMPSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 293.43, ALogP 2.95, HBA 4, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): Cl.O=C(c1ccc(Br)s1)C1CCN([C@@H]2CCCC[C@H]2O)CC1
InChIKey: VRMXTXRYQWTFOX-OJERSXHUSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 372.33, ALogP 3.71, HBA 4, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): Cl.O=C(c1ccc(I)s1)C1CCN([C@@H]2CCCC[C@H]2O)CC1
InChIKey: GNUBDPXWBORSEG-OJERSXHUSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 419.33, ALogP 3.55, HBA 4, HBD 1, PSA 40.54, QED 0.6
Compound (SMILES): Cl.O=C(c1cccs1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: BOSWYWAWQMNQAG-JAXOOIEVSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 341.48, ALogP 3.17, HBA 4, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): Cl.O=C(c1ccc(Br)s1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: YALMHIXOMICQMN-GBNZRNLASA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 420.37, ALogP 3.93, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): Cl.O=C(c1ccc(I)s1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: MLPZSOFNZUBQOM-GBNZRNLASA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 467.37, ALogP 3.78, HBA 4, HBD 1, PSA 40.54, QED 0.55
Compound (SMILES): Cl.Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3ccc(F)cc3)CC1)[C@H](O)C2
InChIKey: NVWOJLZQGXGMFO-MUCZFFFMSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 368.45, ALogP 2.83, HBA 4, HBD 2, PSA 66.56, QED 0.65
Compound (SMILES): Cl.Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3ccc(Br)cc3)CC1)[C@H](O)C2
InChIKey: MAIPMNZOAYZWFK-MUCZFFFMSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 429.36, ALogP 3.45, HBA 4, HBD 2, PSA 66.56, QED 0.58
Compound (SMILES): Cl.Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3cccs3)CC1)[C@H](O)C2
InChIKey: XUHWMHARVSZRSD-JAXOOIEVSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 356.49, ALogP 2.75, HBA 5, HBD 2, PSA 66.56, QED 0.66
Compound (SMILES): Cl.Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3ccc(Br)s3)CC1)[C@H](O)C2
InChIKey: OQAFJWWCZFDIHH-GBNZRNLASA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 435.39, ALogP 3.52, HBA 5, HBD 2, PSA 66.56, QED 0.57
Compound (SMILES): Cl.Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(C(=O)c3ccc(F)cc3)CC1)C2
InChIKey: XFCOBRUDFMAZSA-MUCZFFFMSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 368.45, ALogP 2.83, HBA 4, HBD 2, PSA 66.56, QED 0.65
Compound (SMILES): Cl.Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(C(=O)c3cccs3)CC1)C2
InChIKey: IJRBKEFCCMRBTN-JAXOOIEVSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 356.49, ALogP 2.75, HBA 5, HBD 2, PSA 66.56, QED 0.66
Compound (SMILES): Cl.Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(C(=O)c3ccc(Br)s3)CC1)C2
InChIKey: BNULDVOBADSTNI-GBNZRNLASA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 435.39, ALogP 3.52, HBA 5, HBD 2, PSA 66.56, QED 0.57
Compound (SMILES): Cl.O=C(C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1)N1CCCCC1
InChIKey: AGFBAKUPGLJNNC-GZJHNZOKSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 342.48, ALogP 2.24, HBA 3, HBD 1, PSA 43.78, QED 0.9