lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MBBCVAKAJPKAKM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 693.73, ALogP 8.38, HBA 3, HBD 2, PSA 61.44, QED 0.13
Compound (SMILES): COc1ccc(NC(=O)O[C@H]2CCC[C@H]([C@H](N)C(=O)N3CCSC3)C2)cc1
InChIKey: ZOJNVHBDZGHINU-JQFCIGGWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.51, ALogP 2.66, HBA 6, HBD 2, PSA 93.89, QED 0.8
Compound (SMILES): O=C(Nc1cc2c3ccccc3nc-2c[nH]1)c1ccc(Cl)cc1
InChIKey: DZILTKYFDUFABI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its activity to inhibit the binding of [125I]gastrin to gastric glands (gastrin) in guinea pig
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.77, ALogP 4.57, HBA 2, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccc1
InChIKey: QOMMMTAFQPGRCW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 291.44, ALogP 4.75, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(C1=C(CCN(C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: KLYUNLYWGBECRC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 320.48, ALogP 4.93, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): N#C/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: HYAFBXKOQCJRPC-XPAPMPCCSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibition of class A beta-lactamase derived from Staphylococcus aureus strain PC1
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 357.35, ALogP 0.48, HBA 6, HBD 1, PSA 128.43, QED 0.47
Compound (SMILES): Cn1c(C(=O)Nc2cc3c4ccccc4nc-3c[nH]2)cc2ccccc21
InChIKey: NPCSZXQVECDWLA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its activity to inhibit the binding of [125I]gastrin to gastric glands (gastrin) in guinea pig
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.39, ALogP 4.41, HBA 3, HBD 2, PSA 62.71, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)C(C(C)c1ccccn1)=C(CCN(C)C)C2
InChIKey: NGALRHXIDGBNKZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.45, ALogP 4.46, HBA 2, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Cl)c(Cl)c1)N2
InChIKey: JFUNLJPTPCQLIR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q9GJT6
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus monkey caudate-putamen
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 314.21, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC(C1=C(CCN(C)C)Cc2ccc(F)cc21)c1ccccn1
InChIKey: FTTBANDCEOHFPG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 310.42, ALogP 4.29, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)O[C@H]2CCC[C@H]([C@H](N)C(=O)N3CCCC3)C2)cc1
InChIKey: DEGPKUSVWAXQCQ-WBAXXEDZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.47, ALogP 2.75, HBA 5, HBD 2, PSA 93.89, QED 0.83
Compound (SMILES): C#CCN(Cc1ccc2ncnc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: AOGOUTMDEVCZHA-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against thymidylate synthase
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 462.46, ALogP 2.02, HBA 7, HBD 4, PSA 152.95, QED 0.33
Compound (SMILES): CC(C)N(Cc1ccncc1)C(=O)Cc1c(-c2ccccc2)n(C)c2ccccc12
InChIKey: LZUIFBUKSHGFTB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ-2 farnesylation in PSN-1 cells with 100 nM GGT1
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.52, ALogP 5.22, HBA 3, HBD 0, PSA 38.13, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cc2c3ccccc3nc-2c[nH]1
InChIKey: GQGZOEJMQCPFFD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its activity to inhibit the binding of [125I]gastrin to gastric glands (gastrin) in guinea pig
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.78, ALogP 4.97, HBA 2, HBD 3, PSA 69.81, QED 0.48
Compound (SMILES): CN1C(=O)C(NC(=O)Cc2c[nH]c3ccccc23)N=C(c2ccccc2)c2ccccc21
InChIKey: STGKTNCRMXDYKG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its activity to inhibit the binding of [125I]gastrin to gastric glands (gastrin) in guinea pig
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 422.49, ALogP 3.67, HBA 3, HBD 2, PSA 77.56, QED 0.53
Compound (SMILES): O=C(CCc1ccccc1)Nc1cc2c3ccccc3nc-2c[nH]1
InChIKey: YMLDLTUPVJYZBM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its activity to inhibit the binding of [125I]gastrin to gastric glands (gastrin) in guinea pig
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 315.38, ALogP 4.24, HBA 2, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)Nc1cc2c3ccccc3nc-2c[nH]1
InChIKey: DXAKISVFEXBSCX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its activity to inhibit the binding of [125I]gastrin to gastric glands (gastrin) in guinea pig
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.39, ALogP 4.33, HBA 2, HBD 3, PSA 73.57, QED 0.46
Compound (SMILES): O=C([O-])C1=C(/C=C/c2cccc[n+]2[O-])CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: IKWNNZADKBHHIC-JERYIOBISA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibition of class A beta-lactamase derived from Staphylococcus aureus strain PC1
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 425.42, ALogP 0.75, HBA 6, HBD 1, PSA 131.58, QED 0.33
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc2c3ccccc3nc-2c[nH]1
InChIKey: MBQIJKSJKHLOFQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its activity to inhibit the binding of [125I]gastrin to gastric glands (gastrin) in guinea pig
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.35, ALogP 3.85, HBA 2, HBD 2, PSA 57.78, QED 0.6
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](O)C1
InChIKey: RLRUUKVEWCZURX-AEJSXWLSSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolyl endopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 212.29, ALogP 0.1, HBA 3, HBD 2, PSA 66.56, QED 0.68
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@H](OC(=O)Nc2ccc(I)cc2)C1
InChIKey: KDGSVHGIVBVYFE-WQVCFCJDSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 457.31, ALogP 2.96, HBA 4, HBD 2, PSA 84.66, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)N[C@@H]2CC[C@@H]([C@H](N)C(=O)N3CCCC3)C2)cc1
InChIKey: SCJLBSUVLVWJKA-CPUCHLNUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.56, ALogP 0.49, HBA 6, HBD 2, PSA 126.64, QED 0.68
Compound (SMILES): COCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: RLIJZHBLLTYTKC-AVHZNCSWSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibition of class A beta-lactamase derived from Staphylococcus aureus strain PC1
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.35, ALogP 0.05, HBA 6, HBD 1, PSA 113.87, QED 0.6
Compound (SMILES): N#CCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: BLVBGYMVOISSKK-AJULUCINSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibition of class A beta-lactamase derived from Staphylococcus aureus strain PC1
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.34, ALogP 0.31, HBA 6, HBD 1, PSA 128.43, QED 0.62
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](OC(=O)Nc2ccc(I)cc2)C1
InChIKey: KDGSVHGIVBVYFE-MAZHCROVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 457.31, ALogP 2.96, HBA 4, HBD 2, PSA 84.66, QED 0.68
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](NC(=O)c2cccc3ccccc23)C1
InChIKey: WLQMEUCBATXXEH-QKLQHJQFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 365.48, ALogP 2.69, HBA 3, HBD 2, PSA 75.43, QED 0.87
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](NC(=O)Nc2cccc3ccccc23)C1
InChIKey: LRINXVSRRIIMQL-QKLQHJQFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 380.49, ALogP 3.08, HBA 3, HBD 3, PSA 87.46, QED 0.76
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](OC(=O)Nc2ccccc2-c2ccccc2)C1
InChIKey: KKAICEQDZJLWSM-JQVVWYNYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 407.51, ALogP 4.02, HBA 4, HBD 2, PSA 84.66, QED 0.78
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@@H](OC(=O)Nc2ccc(Cl)c(Cl)c2)C1
InChIKey: MAGGGHDMIBZVRG-NVBFEUDRSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 418.35, ALogP 3.57, HBA 5, HBD 2, PSA 84.66, QED 0.78
Compound (SMILES): CC(COC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O)CC(C)(C)C
InChIKey: HVEMMWIZVGSFPL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR(epidermal growth factor receptor) autophosphorylation in ER22 cell membranes
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.48, ALogP 4.64, HBA 6, HBD 4, PSA 99.02, QED 0.41
Compound (SMILES): Cc1cc(C(C)C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: YZJRNWALSIWXSK-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 361.53, ALogP 3.42, HBA 2, HBD 1, PSA 64.04, QED 0.8
Compound (SMILES): Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: LRDMJDYQKSQVTK-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 333.48, ALogP 2.6, HBA 2, HBD 1, PSA 64.04, QED 0.85
Compound (SMILES): Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HWOLFDQFMBYCDZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant carbonic anhydrase 5b after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 305.42, ALogP 1.79, HBA 2, HBD 1, PSA 64.04, QED 0.88
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)C1
InChIKey: UNPAMBCPZOAJLB-XEZPLFJOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 483.53, ALogP 1.38, HBA 6, HBD 2, PSA 126.64, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CC[C@H]([C@H](N)C(=O)N3CCCC3)C2)cc1
InChIKey: SCJLBSUVLVWJKA-ZQIUZPCESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.56, ALogP 0.49, HBA 6, HBD 2, PSA 126.64, QED 0.68
Compound (SMILES): CCC[C@H]1CN(Cc2ccccc2)C[C@@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC
InChIKey: FPHFICIJDHPAHE-OALUTQOASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine D3 receptor by [3H]spiperone displacement.
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 429.99, ALogP 4.67, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: QXGXNYQUGYTYEY-HAFAKCMCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 772, ALogP 4.98, HBA 7, HBD 6, PSA 174.96, QED 0.09
Compound (SMILES): NS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: RAXPQAODVUNKFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by 4-nitrophenyl acetate hydrolysis
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 217.21, ALogP 0.21, HBA 4, HBD 2, PSA 115.33, QED 0.56
Compound (SMILES): CC(C)C(=O)c1ccc(O)c(O)c1
InChIKey: VDQLKIBLTMPAHI-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 180.2, ALogP 1.94, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): C[C@H]1C2C(=O)c3ccc(O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: HQBZLVPZOGIAIQ-GQWBRKQSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Incorporation of [35S]GTP-gamma-S, into CHO membranes expressing human Opioid receptor kappa 1
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 285.39, ALogP 2.97, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(Nc4ccccc4)cc31)[C@@H]2C
InChIKey: YCJIZJTVBUVHIS-DQNHKJGCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Incorporation of [35S]GTP-gamma-S, into CHO membranes expressing human Opioid receptor kappa 1
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 374.53, ALogP 5.39, HBA 3, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(N)cc31)[C@@H]2C
InChIKey: VPXQAIQQOWVVPG-BKBNBNODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 298.43, ALogP 3.23, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): O=C1/C(=C/c2cccnc2)CCc2ccccc21
InChIKey: FQGOMCZTOHRVAC-GXDHUFHOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@H](CC(=O)O)[C@@H](C(C)CCCCC#N)CC[C@]12C
InChIKey: HBOGBIAZEPOTOR-ICCWTQBXSA-N
Target: Cell division control protein 45 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: O75419
Assay: Inhibitory activity tested against human cell division cycle 45-like 2
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 417.68, ALogP 7.7, HBA 2, HBD 1, PSA 61.09, QED 0.33
Compound (SMILES): O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: OUBCNLGXQFSTLU-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of 4-hydroxyphenylpyruvate dioxygenase of purified pig liver by enol-borate method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 329.23, ALogP 2.73, HBA 5, HBD 0, PSA 94.35, QED 0.37
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4cccnc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: OHSQUTOUXRPUSB-GDTQQENISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Incorporation of [35S]GTP-gamma-S, into CHO membranes expressing human Opioid receptor kappa 1
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 347.51, ALogP 4.76, HBA 3, HBD 1, PSA 28.16, QED 0.86
Compound (SMILES): COc1cc(NC(C)=O)c(Cl)cc1C(=O)NC[C@H]1CCN(Cc2ccccc2)C1
InChIKey: FUZBDAGWGHASHR-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine D3 receptor by [3H]spiperone displacement.
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 415.92, ALogP 3.56, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@H]2CCN(Cc3ccccc3)C2)cc1Cl
InChIKey: QBCMSAVCLXLVLP-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine D3 receptor by [3H]spiperone displacement.
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): COc1cc(C(=O)/C=C/c2cc(O)c(O)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIKey: DRUCSFHPUMZHFZ-SNAWJCMRSA-N
Target: Aromatic-L-amino-acid decarboxylase (SINGLE PROTEIN), Sus scrofa
UniProt: P80041
Assay: Inhibitory activity against the dopamine decarboxylase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.33, ALogP 2.93, HBA 8, HBD 2, PSA 128.36, QED 0.25
Compound (SMILES): NS(=O)(=O)NCc1ccccc1
InChIKey: SYKLNLIUTCAYCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 186.24, ALogP -0.02, HBA 2, HBD 2, PSA 72.19, QED 0.7
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: GOWRJXXUELPHCD-VOTSOKGWSA-N
Target: Aromatic-L-amino-acid decarboxylase (SINGLE PROTEIN), Sus scrofa
UniProt: P80041
Assay: Inhibitory activity against the dopamine decarboxylase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.25, ALogP 2.9, HBA 5, HBD 2, PSA 100.67, QED 0.3
Compound (SMILES): COc1cc(N(C)C(C)=O)c(Cl)cc1C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: PCPQHGBAGOWPLH-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine D3 receptor by [3H]spiperone displacement.
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 429.95, ALogP 3.58, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): CCC[C@@H]1CN(Cc2ccccc2)C[C@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC
InChIKey: FPHFICIJDHPAHE-RTBURBONSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine D3 receptor by [3H]spiperone displacement.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 429.99, ALogP 4.67, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(O)cc1)cn2C1CCC1
InChIKey: KAUYVUREAPHUSF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 280.33, ALogP 3.11, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2C1CCC1
InChIKey: OVPLBDSXFCRGJY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGF-R) tyrosine kinase activity 
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 264.33, ALogP 3.41, HBA 4, HBD 1, PSA 56.73, QED 0.77
Compound (SMILES): NC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)C1
InChIKey: UUEYTEZBJWMVIQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor (EGF-R) in a cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.4, ALogP 1.12, HBA 7, HBD 3, PSA 123.29, QED 0.65
Compound (SMILES): COC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)C1
InChIKey: NMCRRFLWJZUPRE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor (EGF-R) in a cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 1.81, HBA 8, HBD 2, PSA 106.5, QED 0.68
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CUGYBEVFMLOOBH-DVNBGNEZSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition constant against DNA polymerase alpha non competitively on dNTP substrate
Measurement: Ki = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 446.72, ALogP 7.58, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): c1ccc(C2=NCC[C@H](CN3CCN(c4ccccc4)CC3)N2)cc1
InChIKey: BJWYIHWMKMZYRS-LJQANCHMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro ability to displace [3H]spiperone from cloned human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 334.47, ALogP 2.62, HBA 4, HBD 1, PSA 30.87, QED 0.93
Compound (SMILES): COc1ccc(Br)cc1C1=NCC[C@H](CN2CCN(c3ccccc3)CC2)N1
InChIKey: RVBVZFLMCDGFOZ-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity to displace [3H]spiperone from the cloned human dopamine receptor D3 in CHO cells
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 443.39, ALogP 3.39, HBA 5, HBD 1, PSA 40.1, QED 0.77
Compound (SMILES): COc1cccc(-c2cn(C3CCCC3)c3ncnc(N)c23)c1
InChIKey: JOEZGPVMIDNCJZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 308.39, ALogP 3.8, HBA 5, HBD 1, PSA 65.96, QED 0.8
Compound (SMILES): COc1ccc(-c2cn(C3CCCC3)c3ncnc(N)c23)cc1
InChIKey: BRUSFAZPHIPJRR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 308.39, ALogP 3.8, HBA 5, HBD 1, PSA 65.96, QED 0.8
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O
InChIKey: DDFLFKTXUWPNMV-VZZOBAOTSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human N-terminal 6xhis-tagged ARTD6 (873 to 1161) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 537.54, ALogP -1.95, HBA 12, HBD 5, PSA 201.06, QED 0.24
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(O)cc1)cn2C1CCCC1
InChIKey: PXGNDOOTUBVRMA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): C[C@H]1C2Cc3cc4cc[nH]c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FNKKDOCWGPFFMB-RIHNOLBDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 294.44, ALogP 4.1, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): O=C(O)c1ccc2nc3cc(O)ccc3c(=O)n2c1
InChIKey: UXWVQJJCKMIRCB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase in Orange A column at day 2
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 256.22, ALogP 1.25, HBA 5, HBD 2, PSA 91.9, QED 0.64
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCC1
InChIKey: ZUMNLSFJINJANM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 280.33, ALogP 3.11, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): CCOC(=O)C(=O)Nc1cc([N+](=O)[O-])cc(C(=O)O)c1O
InChIKey: USQZSSSTHDORLX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase in Orange A column at day 2
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 298.21, ALogP 0.5, HBA 7, HBD 3, PSA 156.07, QED 0.24
Compound (SMILES): O=C1C[C@@H](CN2CCN(c3ccccc3)CC2)N=C(c2ccccc2)N1
InChIKey: DKXYPAWNMBQJBN-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity to displace [3H]spiperone from the cloned human dopamine receptor D3 in CHO cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.45, ALogP 2.14, HBA 4, HBD 1, PSA 47.94, QED 0.92
Compound (SMILES): O=C1C[C@H](CN2CCN(c3ccccc3)CC2)N=C(c2ccccc2)N1
InChIKey: DKXYPAWNMBQJBN-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity to displace [3H]spiperone from the cloned human dopamine receptor D3 in CHO cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 348.45, ALogP 2.14, HBA 4, HBD 1, PSA 47.94, QED 0.92
Compound (SMILES): C[C@H]1C2C(=O)c3ccc(N)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: NVNLCWUDSURWQS-GQWBRKQSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Incorporation of [35S]GTP-gamma-S, into CHO membranes expressing human Opioid receptor kappa 1
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 284.4, ALogP 2.84, HBA 3, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): COc1ccc(Br)cc1C1=NCC[C@@H](CN2CCN(c3ccccc3)CC2)N1
InChIKey: RVBVZFLMCDGFOZ-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity to displace [3H]spiperone from the cloned human dopamine receptor D3 in CHO cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 443.39, ALogP 3.39, HBA 5, HBD 1, PSA 40.1, QED 0.77
Compound (SMILES): COC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIKey: HKBVCGJVIFGBEX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor (EGF-R) in a cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 2.2, HBA 8, HBD 2, PSA 106.5, QED 0.67
Compound (SMILES): c1ccc(C2=NCC[C@@H](CN3CCN(c4ccccc4)CC3)N2)cc1
InChIKey: BJWYIHWMKMZYRS-IBGZPJMESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity to displace [3H]spiperone from the cloned human dopamine receptor D3 in CHO cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 334.47, ALogP 2.62, HBA 4, HBD 1, PSA 30.87, QED 0.93
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)c1ccccc1
InChIKey: RYNRWNJFDSYFLB-TUCRWICHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for the inhibition of [3H]pCCK-8 binding to Cholecystokinin type A receptor in pancreatic membranes of guinea-pig
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 748.84, ALogP 3.79, HBA 7, HBD 7, PSA 221.81, QED 0.08
Compound (SMILES): COc1cccc(-c2cn(C3CCC3)c3ncnc(N)c23)c1
InChIKey: SMFAJPHTYQUDOC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 294.36, ALogP 3.41, HBA 5, HBD 1, PSA 65.96, QED 0.8
Compound (SMILES): COc1cccc(-c2cn(C3CCN(CCN(C)CCO)CC3)c3ncnc(N)c23)c1
InChIKey: FWVUUGWQEZWWHV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required for inhibition of epidermal growth factor receptor (EGF-R) by tyrosine kinase enzyme activity
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 424.55, ALogP 2.25, HBA 8, HBD 2, PSA 92.67, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1
InChIKey: GWEHVDNNLFDJLR-UHFFFAOYSA-N
Target: Epoxide hydrolase B (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P95276
Assay: Inhibition of Mycobacterium tuberculosis recombinant EphB expressed in Escherichia coli BL21 using CMNPC as substrate after 30 mins by fluorescent assay relative to control
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 212.25, ALogP 3.33, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): c1ccc(C2=NC[C@H](N3CCN(c4ccccc4)CC3)CCN2)cc1
InChIKey: JCXPHDPIKCCHEL-HXUWFJFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity to displace [3H]spiperone from the cloned human dopamine receptor D3 in CHO cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 334.47, ALogP 2.62, HBA 4, HBD 1, PSA 30.87, QED 0.94
Compound (SMILES): c1ccc(C2=NC[C@@H](N3CCN(c4ccccc4)CC3)CCN2)cc1
InChIKey: JCXPHDPIKCCHEL-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity to displace [3H]spiperone from the cloned human dopamine receptor D3 in CHO cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 334.47, ALogP 2.62, HBA 4, HBD 1, PSA 30.87, QED 0.94
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2C1CCCC1
InChIKey: SFSJABJVSLHBAD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 278.36, ALogP 3.8, HBA 4, HBD 1, PSA 56.73, QED 0.78
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1
InChIKey: AFVGAHBUCVDPPI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Tested in vitro for inhibition of serine/threonine kinase Cdc2
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 286.34, ALogP 3.67, HBA 4, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): NC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: AYZRGGQVSAUKFY-UCKVGDSYSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of GC1 extended spectrum class C beta-lactamase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 375.36, ALogP -0.56, HBA 6, HBD 2, PSA 147.73, QED 0.53
Compound (SMILES): Fc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
InChIKey: YBSDQTBCNYWBMX-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21643
Assay: Inhibition of TDO2 in rat liver homogenate assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 1 hr
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): COCCN(C)CCN1CCC(n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: HNYSHAGTWNOVGB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor (EGF-R) in a cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.58, ALogP 2.9, HBA 8, HBD 1, PSA 81.67, QED 0.55
Compound (SMILES): CC1OC(O)C(O)C(O)C1Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: YAWOKJUAVYWGTC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase in Sepharose 4B column at time 1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.38, ALogP 0.49, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): O=C(O)C1=CC(=O)C2C=CC(O)=CC2O1
InChIKey: WTSKOSDWKCOHNR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase in Orange A column at at day 2
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 208.17, ALogP 0.55, HBA 4, HBD 2, PSA 83.83, QED 0.66
Compound (SMILES): O=C(COc1ccccc1)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: NPKWPVABGVXDJL-HVHKRRFMSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of GC1 extended spectrum class C beta-lactamase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 470.46, ALogP 1.02, HBA 8, HBD 1, PSA 140.17, QED 0.36
Compound (SMILES): COC(=O)/C(Cl)=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: VQXPONQVEDYNSI-RIRREUGNSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of GC1 extended spectrum class C beta-lactamase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 424.82, ALogP 0.7, HBA 7, HBD 1, PSA 130.94, QED 0.42
Compound (SMILES): COC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: HVNWTMBXOVRMNI-PSFKVMHNSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of GC1 extended spectrum class C beta-lactamase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 390.37, ALogP 0.13, HBA 7, HBD 1, PSA 130.94, QED 0.44
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)NCCc1ccccc1
InChIKey: DSQQKIGZFLQMRG-FDXDWZSASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro binding affinity against Cholecystokinin type B receptor in guinea pig brain membranes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1049.21
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): O=C([O-])C1=C(/C=C/[N+](=O)[O-])CS(=O)(=O)C2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: ZEFMTJOVLZMJNJ-XPHUSYRCSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of GC1 extended spectrum class C beta-lactamase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.33, ALogP 0.19, HBA 7, HBD 1, PSA 147.78, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccncc2)c1
InChIKey: CBYUOCRHQUTHHO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.27, ALogP 3.03, HBA 2, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): N=C(N)N1CCc2ccccc2C1
InChIKey: JWPGJSVJDAJRLW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 175.24, ALogP 0.94, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): COCCNCCN1CCC(n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: UFLGKZDFVFEGCP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor (EGF-R) in a cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.55, ALogP 2.56, HBA 8, HBD 2, PSA 90.46, QED 0.51
Compound (SMILES): CN(C)C(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIKey: HUZDGCVNDDSQGA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required for inhibition of epidermal growth factor receptor (EGF-R) by tyrosine kinase enzyme activity
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 394.48, ALogP 2.11, HBA 7, HBD 2, PSA 100.51, QED 0.7
Compound (SMILES): COc1cccc(-c2cn(C3CCN(CC(N)=O)CC3)c3ncnc(N)c23)c1
InChIKey: ZWOJEBVNAWIFMO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.45, ALogP 1.81, HBA 7, HBD 2, PSA 112.29, QED 0.7
Compound (SMILES): COC(=O)CN1CCC(n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: IQMVMHITWPJRIL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.46, ALogP 2.5, HBA 8, HBD 1, PSA 95.5, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCN(CCO)CC1
InChIKey: WJSCDYSIDGEWEB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor (EGF-R) in a cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.43, ALogP 2.02, HBA 7, HBD 3, PSA 100.43, QED 0.66
Compound (SMILES): NC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIKey: CHWHVQUNCYDPDK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor (EGF-R) in a cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.43, ALogP 1.51, HBA 7, HBD 3, PSA 123.29, QED 0.64
Compound (SMILES): Nc1ccncc1N
InChIKey: OYTKINVCDFNREN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 109.13, ALogP 0.25, HBA 3, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): COc1cccc(-c2cn(C3CCN(CCO)CC3)c3ncnc(N)c23)c1
InChIKey: OVTSFQUFYKJILE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor (EGF-R) in a cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 2.32, HBA 7, HBD 2, PSA 89.43, QED 0.72
Compound (SMILES): COc1cccc(-c2cn(C3CCN(CC(=O)N(C)C)CC3)c3ncnc(N)c23)c1
InChIKey: TUXRFGDOGJUGFD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required for inhibition of epidermal growth factor receptor (EGF-R) by tyrosine kinase enzyme activity
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 408.51, ALogP 2.41, HBA 7, HBD 1, PSA 89.51, QED 0.7
Compound (SMILES): NC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: XSEYUQUDEYQLNQ-WIMVAJRLSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of GC1 extended spectrum class C beta-lactamase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 379.35, ALogP -0.5, HBA 7, HBD 2, PSA 156.96, QED 0.52
Compound (SMILES): C=C1C(/C=C/C(=O)OC)=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S1(=O)=O.[Na+]
InChIKey: KJELRFZEVAMJQE-GCFYWEILSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of GC1 extended spectrum class C beta-lactamase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 402.38, ALogP 0.64, HBA 7, HBD 1, PSA 130.94, QED 0.44
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CCC1O2
InChIKey: PFFMWFZKIJIGTL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q9GJT6
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus monkey caudate-putamen
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 313.18, ALogP 3.87, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCNC1
InChIKey: JXOIAMLUKJBNFR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor (EGF-R) in a cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.35, ALogP 1.92, HBA 6, HBD 3, PSA 88.99, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)C1
InChIKey: DDCRNOXQNBDLGB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor (EGF-R) in a cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 3.57, HBA 7, HBD 2, PSA 106.5, QED 0.69
Compound (SMILES): CC(C1=C(CCN(C(C)C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: HBRHULDGKNIFGB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 348.53, ALogP 5.7, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): CC(C1=C(CCN2CCOCC2)Cc2ccccc21)c1ccccn1
InChIKey: YMVKVHVILBKUBG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 334.46, ALogP 3.92, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): CC(C1=C(CCN2CCCC2)Cc2ccccc21)c1ccccn1
InChIKey: RZZNAYPGBUQODF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 318.46, ALogP 4.68, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): CC(C)C[C@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: WSJWUIDLGZAXID-ZBFHGGJFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.46, ALogP 1.86, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MBBCVAKAJPKAKM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 1757.5 nM (pChEMBL 5.75)
Descriptors: MW 693.73, ALogP 8.38, HBA 3, HBD 2, PSA 61.44, QED 0.13
Compound (SMILES): CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccc1
InChIKey: QOMMMTAFQPGRCW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 291.44, ALogP 4.75, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(C1=C(CCN(C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: KLYUNLYWGBECRC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 320.48, ALogP 4.93, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): N#C/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: HYAFBXKOQCJRPC-XPAPMPCCSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: The compound was evaluated for inhibition against the GC1 extended spectrum Class C beta-lactamase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 357.35, ALogP 0.48, HBA 6, HBD 1, PSA 128.43, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)C(C(C)c1ccccn1)=C(CCN(C)C)C2
InChIKey: NGALRHXIDGBNKZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 306.45, ALogP 4.46, HBA 2, HBD 0, PSA 16.13, QED 0.81