lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1c2c(nc3cc(Cl)ccc13)C1CCC2C1
InChIKey: SSQDPTTWVYJYFB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of acetylcholinesterase (AChE) in electric eel (type V-S) by modified radiometric assay
Measurement: IC50 = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 244.72, ALogP 3.84, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc(C)cc3)CC1)C2
InChIKey: XKRGRLGLKJEACL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 393.53, ALogP 4.67, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(CC3CCCCC3)CC1)C2
InChIKey: BRSFFGZGURCVGX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AchE (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 385.55, ALogP 4.74, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(=O)O
InChIKey: YECRHLDUXBKSFB-TUSQITKMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors mouse forebrain membranes (CCK-B)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 518.61, ALogP 2.8, HBA 4, HBD 4, PSA 131.6, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(=O)O
InChIKey: YAZSUPVBBKIOLR-TUSQITKMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors mouse forebrain membranes (CCK-B)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 518.61, ALogP 2.65, HBA 4, HBD 4, PSA 131.6, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc([N+](=O)[O-])cc3)CC1)C2
InChIKey: ACJJKDSOGZQROR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.5, ALogP 4.27, HBA 6, HBD 0, PSA 81.91, QED 0.49
Compound (SMILES): c1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: XATKRQREMKIRLA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 224.26, ALogP 3.14, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CNC(=O)CCC(=O)O)Cc1ccccc1
InChIKey: HAQJDPAHYIINDW-KMDPWDFKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 628.77, ALogP 4.73, HBA 5, HBD 5, PSA 149.62, QED 0.18
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CC3(CCC(C)CC3)SSC[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: DRVKOPFAKWINRR-OUUGMKFNSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity of compound towards Vasopressin receptor by binding [3H]LVP to dog renal medullary preparation.
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1093.39
Compound (SMILES): O[C@@H]1c2cc(OCc3ccc4ccccc4n3)ccc2OC[C@H]1Cc1cccnc1
InChIKey: HEVNATFMGRLJPZ-CLOONOSVSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro inhibitory activity against human neutrophil leukotriene B4 (LTB4)
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.46, ALogP 4.49, HBA 5, HBD 1, PSA 64.47, QED 0.54
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2)cc(C)c1CC(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: JXUBHIQHTFPUFA-WZOMIXFGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane delta opioid receptor
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 505.63, ALogP 4.15, HBA 4, HBD 3, PSA 93.45, QED 0.32
Compound (SMILES): N[C@H](C1CCCCCCC1)[C@H](O)C(=O)NOc1ccccc1
InChIKey: HLBAWLVLHPUIKR-CVEARBPZSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.41, ALogP 2.15, HBA 4, HBD 3, PSA 84.58, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2CCC[C@H]([C@H](N)C(=O)N3CCSC3)C2)cc1
InChIKey: ZOJNVHBDZGHINU-XKQJLSEDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 393.51, ALogP 2.66, HBA 6, HBD 2, PSA 93.89, QED 0.8
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QAVPCTWLRGQUHF-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 423.6, ALogP 4.78, HBA 2, HBD 1, PSA 64.04, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cccc([N+](=O)[O-])c3)CC1)C2
InChIKey: SQRIUXQNIAMKTL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 424.5, ALogP 4.27, HBA 6, HBD 0, PSA 81.91, QED 0.49
Compound (SMILES): COc1cc(N(C)C(=O)Cc2cccc(-n3c(=O)c4c(C)onc4c4c(Cl)cccc43)c2)cc(OC)c1OC
InChIKey: AFRUTEYMLMTACQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 548, ALogP 5.33, HBA 8, HBD 0, PSA 96.03, QED 0.27
Compound (SMILES): NCC1C2CCC(CC2)C1c1ccc(Cl)c(Cl)c1
InChIKey: UXZPRAPQLZIHRH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 284.23, ALogP 4.47, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1)NCCCc1ccccc1
InChIKey: ZYLSXMNICMPEBG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type B receptor of mouse cerebral cortex
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 660.86, ALogP 6.5, HBA 4, HBD 4, PSA 112.32, QED 0.12
Compound (SMILES): O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1)NCCc1ccc(O)cc1
InChIKey: CIFWKDWGIILVDN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type B receptor of mouse cerebral cortex
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 662.83, ALogP 5.81, HBA 5, HBD 5, PSA 132.55, QED 0.12
Compound (SMILES): O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccc(O)cc1)NCCc1ccccc1
InChIKey: ZCTOAJMZLOKBBY-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type B receptor of mouse cerebral cortex
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 662.83, ALogP 5.81, HBA 5, HBD 5, PSA 132.55, QED 0.12
Compound (SMILES): O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1)NCCc1ccc(OS(=O)(=O)O)cc1
InChIKey: SBGBBQVVEULHEA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type B receptor of mouse cerebral cortex
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 742.9, ALogP 5.29, HBA 7, HBD 5, PSA 175.92, QED 0.1
Compound (SMILES): Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RNBFPORIKIJFAT-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 415.54, ALogP 4.31, HBA 2, HBD 1, PSA 64.04, QED 0.49
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(CCC)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NVJVQNCOSVUXHR-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 409.58, ALogP 4.24, HBA 2, HBD 1, PSA 64.04, QED 0.57
Compound (SMILES): O=C(Nc1cccc2ccccc12)NC1CCc2ccccc2N(CC(=O)N2CCCC2)C1=O
InChIKey: DAHZFFGRUGCMMZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cortex.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 456.55, ALogP 3.93, HBA 3, HBD 2, PSA 81.75, QED 0.62
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(CCC)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RWPTZJBBNLZYHU-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 423.6, ALogP 4.44, HBA 2, HBD 1, PSA 64.04, QED 0.52
Compound (SMILES): Nc1nc(-c2ccc(CCCCN3CCN(c4ccccc4)CC3)cc2)cs1
InChIKey: AABXSESJRGKXGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 392.57, ALogP 4.54, HBA 5, HBD 1, PSA 45.39, QED 0.6
Compound (SMILES): CC(=O)NCc1ccc(CN2CCN(c3ccc(F)cc3F)CC2)cc1
InChIKey: FQNKXHSTVKSMDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.42, ALogP 2.92, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COc1ccc(N2CCN(Cc3ccc(CNC(C)=O)cc3)CC2)cc1
InChIKey: DQXHFJPTTIOPNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.47, ALogP 2.65, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FOQQNKBLFUZJJR-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 = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 457.62, ALogP 5.15, HBA 2, HBD 1, PSA 64.04, QED 0.37
Compound (SMILES): CC(=O)NCc1ccc(CCCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: DLRMISVWHXXKOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 365.52, ALogP 3.47, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ULUIAMYYYYIMAD-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 443.59, ALogP 4.76, HBA 2, HBD 1, PSA 64.04, QED 0.42
Compound (SMILES): Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JEKKSQOGTUVPET-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 429.57, ALogP 4.51, HBA 2, HBD 1, PSA 64.04, QED 0.46
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PJVCGTUTUNUFQL-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 = 1483 nM (pChEMBL 5.829999923706055)
Descriptors: MW 429.57, ALogP 4.9, HBA 2, HBD 1, PSA 64.04, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(=O)O
InChIKey: QKEXHCTVRMIPST-JSRHHAARSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors mouse forebrain membranes (CCK-B)
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 647.77, ALogP 3.55, HBA 6, HBD 5, PSA 169.93, QED 0.2
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CNC(=O)CCC(=O)O)Cc1ccccc1
InChIKey: HAQJDPAHYIINDW-YUUWEXFGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 628.77, ALogP 4.73, HBA 5, HBD 5, PSA 149.62, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Cc2ccccc2)NC(=O)[C@H]1CC(=O)O
InChIKey: QKEXHCTVRMIPST-HSNHEXMOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors mouse forebrain membranes (CCK-B)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 647.77, ALogP 3.55, HBA 6, HBD 5, PSA 169.93, QED 0.2
Compound (SMILES): NCC1C2CCC(CC2)C1c1ccc(Cl)cc1
InChIKey: YBVKBRKRBSXLIO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 249.78, ALogP 3.82, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): NCC1C2CCC(CC2)C1c1cccc(Cl)c1
InChIKey: JRNZMQHRXKVRNL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 249.78, ALogP 3.82, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RZPAXNJLEKLXNO-GFKLAVDKSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at full length human LXRbeta transfected in HEK293T cells co-expressing ABCA1 assessed as increase in luciferase activity measured after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IOWMKBFJCNLRTC-XWXSNNQWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 25-[3H]hydroxycholesterol from GST-tagged ROR gamma ligand binding domain (unknown origin) expressed in Escherichia coli BL21 gold (DE3) cells by radioligand competition assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HEMYOQBEIRZBJR-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 409.58, ALogP 4.58, HBA 2, HBD 1, PSA 64.04, QED 0.61
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FZUHWMXZVUYJAT-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 381.52, ALogP 3.46, HBA 2, HBD 1, PSA 64.04, QED 0.66
Compound (SMILES): COc1cccc(NC(=O)NC2CCc3ccccc3N(CC(=O)O)C2=O)c1
InChIKey: LDKASJPGQAISEW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cortex.
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 383.4, ALogP 2.25, HBA 4, HBD 3, PSA 107.97, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)NC2CCc3ccccc3N(CC(=O)OC(C)(C)C)C2=O)c1
InChIKey: ZZVYLCABWVCVEG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cortex.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 439.51, ALogP 3.51, HBA 5, HBD 2, PSA 96.97, QED 0.7
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C
InChIKey: VHVQYLMFXQIOOO-PHMRRKFASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro biological activity by electrically induced smooth muscle contractions in guinea pig ileum (Opioid receptor mu 1); inhibitory concentration was evaluated
Measurement: IC50 = 6705 nM (pChEMBL 5.170000076293945)
Descriptors: MW 810.95, ALogP -0.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): Cc1cccc(C)c1C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C
InChIKey: VHVQYLMFXQIOOO-FZSYDCBLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 using [3H]DT in rat brain synaptosomes was determined
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 810.95, ALogP -0.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HBAPATPSOGLABQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 353.47, ALogP 2.95, HBA 2, HBD 1, PSA 64.04, QED 0.73
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: VCDKIELWHUCPCQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 395.55, ALogP 3.66, HBA 2, HBD 1, PSA 64.04, QED 0.62
Compound (SMILES): Cc1cc(C)[n+](-c2ccc(S(N)(=O)=O)cc2)c(C)c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JCIGNHJHHPGLNA-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 291.4, ALogP 1.84, HBA 2, HBD 1, PSA 64.04, QED 0.86
Compound (SMILES): CCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RDKBBYBAYHQZBE-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.54, ALogP 4.51, HBA 2, HBD 1, PSA 64.04, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(=O)O
InChIKey: LEADELFIIAEUSL-WVADOKLZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors mouse forebrain membranes (CCK-B)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 547.66, ALogP 1.98, HBA 5, HBD 5, PSA 157.62, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1CC(=O)N[C@H](Cc2ccccc2)C1
InChIKey: NKQUZOWPOCJXRE-KGPYPHOUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors mouse forebrain membranes (CCK-B)
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 589.74, ALogP 3.7, HBA 5, HBD 4, PSA 132.63, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2
InChIKey: LPMOTUSFDTTWJL-UDWIEESQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin)
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 377.48, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): C=CCN1Cc2cccc3[nH]c(=O)n(c23)C[C@@H]1C
InChIKey: OYQVBYVHKBMZGU-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 70145.53 nM (pChEMBL 4.150000095367432)
Descriptors: MW 243.31, ALogP 1.72, HBA 3, HBD 1, PSA 41.03, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1ccccc1)C(=O)N1CC(=O)N[C@@H](Cc2ccccc2)C1
InChIKey: ZVRFDDIXIMHJLH-DJHGZAOCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors mouse forebrain membranes (CCK-B)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 619.77, ALogP 4.01, HBA 4, HBD 4, PSA 123.4, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XIFDALVNAPTWTQ-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 463.58, ALogP 5.61, HBA 2, HBD 1, PSA 64.04, QED 0.34
Compound (SMILES): CC(C)(C)c1nc2ccccc2[nH]1
InChIKey: ZQWHWRQRGKZTSE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 174.25, ALogP 2.86, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): NCC1C2CCC(CC2)C1c1ccccc1
InChIKey: QBYWIIUIGGPZJX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 215.34, ALogP 3.17, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): CC1(COS(N)(=O)=O)CCCCC1
InChIKey: PUXYLNCDPIKLRE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 207.29, ALogP 1.18, HBA 3, HBD 1, PSA 69.39, QED 0.76
Compound (SMILES): CN(C)CC1C2CCC(C2)C1c1ccccc1
InChIKey: KHJQHGAUNZLOFM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 229.37, ALogP 3.38, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccc(N2CCCCC2)cc1)Cc1ccccc1
InChIKey: FSRHVGXBAZIREQ-CDZUIXILSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 556.75, ALogP 6.16, HBA 5, HBD 3, PSA 82.7, QED 0.24
Compound (SMILES): CN1CC[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIKey: GMHADIRIDUBUJL-ZIUUJSQJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against cathepsin D
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 638.81, ALogP 2.87, HBA 7, HBD 5, PSA 165.75, QED 0.23
Compound (SMILES): CN1CCN(C(=O)CN2C(=O)C(NC(=O)Nc3cccc4ccccc34)CCc3ccccc32)CC1
InChIKey: NOWQBQBDJXCZIK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cortex.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 485.59, ALogP 3.08, HBA 4, HBD 2, PSA 84.99, QED 0.59
Compound (SMILES): Cc1cc(C(C)C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IMZYJGAJTJVXOB-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 347.5, ALogP 3.23, HBA 2, HBD 1, PSA 64.04, QED 0.84
Compound (SMILES): Cc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PGSAJTVUXUIELS-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 319.45, ALogP 2.41, HBA 2, HBD 1, PSA 64.04, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cccc(C)c3)CC1)C2
InChIKey: QBOHSSFTEGRUFM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 393.53, ALogP 4.67, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MVILLPGGFWBFSN-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 = 2155 nM (pChEMBL 5.670000076293945)
Descriptors: MW 443.59, ALogP 5.29, HBA 2, HBD 1, PSA 64.04, QED 0.39
Compound (SMILES): N#Cc1cc(-n2cc(C(=O)O)cn2)ccc1O
InChIKey: KWWAVZYQYBZPOO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins followed xanthine substrate addition and measured every 1 mins for 10 mins by spectrophotometry
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 229.19, ALogP 1.15, HBA 5, HBD 2, PSA 99.14, QED 0.8
Compound (SMILES): Cc1cc(O)cc(C)c1CC(C)(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: HNFYQADDOMSAPD-QFADGXAASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane delta opioid receptor
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 411.55, ALogP 2.52, HBA 4, HBD 4, PSA 104.45, QED 0.48
Compound (SMILES): Cc1cc(OCc2ccc([N+](=O)[O-])cc2)cc(C)c1CC(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: HDPKYJACSNOZKO-WZOMIXFGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane delta opioid receptor
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 532.64, ALogP 3.91, HBA 6, HBD 3, PSA 136.59, QED 0.17
Compound (SMILES): C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NDGUBXOBXSPVHJ-LXVLQKCJSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 401.64, ALogP 5.43, HBA 2, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccc(OS(=O)(=O)O)cc1)NCCc1ccccc1
InChIKey: NNKCZTPNPRZUGT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type B receptor of mouse cerebral cortex
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 742.9, ALogP 5.29, HBA 7, HBD 5, PSA 175.92, QED 0.1
Compound (SMILES): C=C[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
InChIKey: ZFZUCSZEDBBENP-KLLDHOPQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against cathepsin D
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 664.85, ALogP 3.42, HBA 7, HBD 5, PSA 165.75, QED 0.19
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: INBGSXNNRGWLJU-ZHHJOTBYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Tested for its inhibitory activity against HMG-CoA reductase transcription in HepG2 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): O=C1NN(C(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)[C@@H](c2ccccc2)[C@@H]1c1ccccc1
InChIKey: DFOIEDQSOJASSS-PMACEKPBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested for its activity to inhibit the binding of [3H]-L-364,718 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 475.92, ALogP 5.93, HBA 2, HBD 2, PSA 44.37, QED 0.46
Compound (SMILES): O=C1NN(C(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)C(c2ccccc2)C1c1ccccc1
InChIKey: DFOIEDQSOJASSS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested for its activity to inhibit the binding of [3H]-L-364,718 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 475.92, ALogP 5.93, HBA 2, HBD 2, PSA 44.37, QED 0.46
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3)ccnc2cc1OCCNCCO
InChIKey: VQCDZFWRGXFUMS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 501.63, ALogP 6.04, HBA 7, HBD 3, PSA 84.87, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3C)CC1)C2
InChIKey: UXCHLNWWKFZKMW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 393.53, ALogP 4.67, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CCCC[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(=O)O
InChIKey: AAAFGBNICGQDQE-IGKWTDBASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors mouse forebrain membranes (CCK-B)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.59, ALogP 2.87, HBA 4, HBD 4, PSA 131.6, QED 0.34
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CTWJUFPHDFLBEM-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 = 2102 nM (pChEMBL 5.679999828338623)
Descriptors: MW 429.57, ALogP 5.07, HBA 2, HBD 1, PSA 64.04, QED 0.45
Compound (SMILES): O=C(c1ccccc1)c1ccc2[nH]cnc2c1
InChIKey: CGVCBANYMPJILL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 222.25, ALogP 2.79, HBA 2, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: FHHSEFRSDKWJKJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: IC50 was measured as concentration required to inhibit 50% of HIV-integrase integration
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1)NCCc1ccccc1
InChIKey: GGTPSGNAVKDASD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type B receptor of mouse cerebral cortex
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 646.83, ALogP 6.11, HBA 4, HBD 4, PSA 112.32, QED 0.14
Compound (SMILES): O=c1c(OC2COC(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: JTJAQYQWMFPOFJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: IC50 was measured as concentration required to inhibit 50% of HIV-integrase integration
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.35, ALogP 0.1, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: UHGZCRVPTZSYOB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Ha-ras farnesylation in Ha-ras-transformed NIH3T3 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 527.85, ALogP 3.71, HBA 4, HBD 0, PSA 63.38, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1CC(=O)N[C@@H](Cc2ccccc2)C1
InChIKey: NKQUZOWPOCJXRE-WIRXVTQYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors mouse forebrain membranes (CCK-B)
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 589.74, ALogP 3.7, HBA 5, HBD 4, PSA 132.63, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1C[C@H](CCc2ccccc2)NC(=O)[C@@H]1CC(=O)O
InChIKey: GFKUUQKTBYWHFE-ABYARXGNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors mouse forebrain membranes (CCK-B)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 661.8, ALogP 3.94, HBA 6, HBD 5, PSA 169.93, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(=O)O
InChIKey: NZIAQNWQWOCPMT-HRNNMHKYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors mouse forebrain membranes (CCK-B)
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 532.64, ALogP 3.04, HBA 4, HBD 4, PSA 131.6, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(CC[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NWUBDNHNWKXCGR-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 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 491.64, ALogP 5.87, HBA 2, HBD 1, PSA 64.04, QED 0.29
Compound (SMILES): NC(=S)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XZOKDXWQSCIKCM-JTFADIMSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.35, ALogP -1.74, HBA 9, HBD 5, PSA 152.67, QED 0.41
Compound (SMILES): c1ccc(Nc2cccc3ccccc23)cc1
InChIKey: XQVWYOYUZDUNRW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 219.29, ALogP 4.58, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CNC(=O)CCC(=O)O)Cc1ccccc1
InChIKey: HAQJDPAHYIINDW-HXWIKMKJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 628.77, ALogP 4.73, HBA 5, HBD 5, PSA 149.62, QED 0.18
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: AOHMCYUGHQMVEI-IOASZLSFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.55, ALogP -0.27, HBA 6, HBD 3, PSA 152.66, QED 0.56
Compound (SMILES): CCC(C1=C(CCN(C)C)Cc2cc(Cl)ccc21)c1ccccn1
InChIKey: DDXKWKGIBLVYQU-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 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 340.9, ALogP 5.19, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WMLCYZZOFMMMKJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 457.62, ALogP 5.3, HBA 2, HBD 1, PSA 64.04, QED 0.41
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)Nc2cccc3ccccc23)C1
InChIKey: NTSXERLNWNEXJZ-BXWFABGCSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 398.53, ALogP 2.99, HBA 4, HBD 3, PSA 87.46, QED 0.74
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2cccc3ccccc23)C1
InChIKey: WDOUSOAMPWULRN-BXWFABGCSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 383.52, ALogP 2.6, HBA 4, HBD 2, PSA 75.43, QED 0.85
Compound (SMILES): CC(C1=C(CCN(C)C)Cc2cc(Cl)ccc21)c1ccccn1
InChIKey: RPUXCIYWJSVFFV-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 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 326.87, ALogP 4.8, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2C(C)c1ccccn1
InChIKey: MRQZZXHSUJAGCV-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 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 322.45, ALogP 4.16, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): CC(N/N=C(\S)N1CCN(c2ccccn2)CC1)c1nccc2ccccc12
InChIKey: KLYOLLLMOLFUSQ-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 392.53, ALogP 3.3, HBA 5, HBD 2, PSA 56.65, QED 0.31
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-KEYYUXOJSA-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): N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIKey: ZLVJBSQEZXKUSC-IOASZLSFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.47, ALogP 1.98, HBA 5, HBD 2, PSA 101.73, QED 0.71
Compound (SMILES): CC(C1=C(CCN2CCCCC2)Cc2ccccc21)c1ccccn1
InChIKey: HCFXLIDWFGBUOO-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 332.49, ALogP 5.07, HBA 2, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)CC(CCN(C)C)=C2C(C)c1ccccn1
InChIKey: SEVOIKJSSMTXNE-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 306.45, ALogP 4.46, HBA 2, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: AOHMCYUGHQMVEI-WWGRRREGSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.55, ALogP -0.27, HBA 6, HBD 3, PSA 152.66, QED 0.56
Compound (SMILES): CCN(CC)CCC1=C(C(C)c2ccccn2)c2ccccc2C1
InChIKey: SZXDNUASCUAYNA-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 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 320.48, ALogP 4.93, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CN(C)CCNC(=O)C1=C(Cc2ccncc2)c2ccccc2C1
InChIKey: OATWUYJMZFPPQE-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 = 87096.36 nM (pChEMBL 4.059999942779541)
Descriptors: MW 321.42, ALogP 2.31, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@H](NC(=O)Nc2cccc3ccccc23)C1
InChIKey: LRINXVSRRIIMQL-HLIPFELVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.49, ALogP 3.08, HBA 3, HBD 3, PSA 87.46, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C(C(C)c1ccccn1)=C(CCN(C)C)C2
InChIKey: LILGWEMIANQXTF-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 322.45, ALogP 4.16, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): CC(C1=C(CCN(C)C)Cc2ccc(Cl)cc21)c1ccccn1
InChIKey: LQOJFNRTYZDTBR-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 326.87, ALogP 4.8, HBA 2, HBD 0, PSA 16.13, QED 0.78