lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C(\C#N)c2cccnc2)cc1OC
InChIKey: DBGZNJVTHYFQJI-RIYZIHGNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 266.3, ALogP 3.16, HBA 4, HBD 0, PSA 55.14, QED 0.8
Compound (SMILES): CC(C)C(C(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: MIQFXJKPZRPRNQ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against big ET-1 of Neutral endopeptidase
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 347.37, ALogP 1.06, HBA 4, HBD 5, PSA 131.52, QED 0.29
Compound (SMILES): CC(C)C(C(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FBJRJRIBPSETON-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against big ET-1 of Neutral endopeptidase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 346.39, ALogP 0.46, HBA 4, HBD 5, PSA 137.31, QED 0.28
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-TZRRMPRUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from Melanocortin 3 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): COc1cc2cc(-c3ccc(F)c(F)c3)cnc2cc1OC
InChIKey: RETQZWLIOAJIRM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 301.29, ALogP 4.2, HBA 3, HBD 0, PSA 31.35, QED 0.73
Compound (SMILES): COc1ccc(-c2cc3c(N)ncnc3nc2-c2ccc(N(C)C)cc2)cc1
InChIKey: ZADGRKLNRFXWQT-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells.
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 371.44, ALogP 4.02, HBA 6, HBD 1, PSA 77.16, QED 0.58
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(CCCl)CC2)c2ccccc21
InChIKey: RRPDKZUBFMKHQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to Muscarinic acetylcholine receptor M2 of rat heart tissue membranes.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 399.88, ALogP 2.17, HBA 5, HBD 1, PSA 68.78, QED 0.8
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(CCCCCCN3C(=O)c4ccccc4C3=O)CC2)c2ccccc21
InChIKey: DOPNDYBRRJTHNC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to Muscarinic acetylcholine receptor M2 of rat heart tissue membranes.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 566.66, ALogP 3.79, HBA 7, HBD 1, PSA 106.16, QED 0.31
Compound (SMILES): O=C(O)c1cccc(O)c1
InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Dicentrarchus labrax
UniProt: Q2PCB5
Assay: Inhibition of Dicentrarchus labrax CA using 4-nitrophenylacetate substrate by esterase assay
Measurement: Ki = 98300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 138.12, ALogP 1.09, HBA 2, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): Nc1nc2c(cnn2Cc2ccc(O)cc2)c2nc(-c3ccco3)nn12
InChIKey: NCUYJDMFUAXBHH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from rat striatal membranes Adenosine A2A receptor. Parenthesis indicate 95% confidence limits.
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 347.34, ALogP 2.07, HBA 9, HBD 2, PSA 120.29, QED 0.51
Compound (SMILES): COc1cc2cc(-c3cccnc3)cnc2cc1OC
InChIKey: KYJQMVJJOORKLO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): COc1cc2cc(-c3ccsc3)cnc2cc1OC
InChIKey: KGGRQYJJHXVWSI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.34, ALogP 3.98, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-RBZQAINGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from Melanocortin 3 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(Cc4cccc(Cl)c4)cc3)[C@@H](C)C2)CC1
InChIKey: KCBPRDRJOWCGOP-SVBPBHIXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2
Measurement: Ki > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 544.18, ALogP 6.92, HBA 3, HBD 0, PSA 26.79, QED 0.34
Compound (SMILES): CCCn1c(=O)c2c(nc(-c3ccccc3)n2CCCl)n(CCC)c1=O
InChIKey: QITWXKORLMEMBF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement.
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 374.87, ALogP 3.09, HBA 6, HBD 0, PSA 61.82, QED 0.6
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3cc2-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: LZNSOVAHFMAUKZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.53, ALogP 5.3, HBA 5, HBD 1, PSA 67.93, QED 0.51
Compound (SMILES): NCCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: WJZOQAFZJJZPCF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to Muscarinic acetylcholine receptor M2 of rat heart tissue membranes.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 478.64, ALogP 3.62, HBA 6, HBD 2, PSA 94.8, QED 0.48
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(Cc4ccc5c(c4)OCO5)cc3)[C@@H](C)C2)CC1
InChIKey: JGAMGZZJGJQWBX-SVBPBHIXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 553.75, ALogP 5.99, HBA 5, HBD 0, PSA 45.25, QED 0.38
Compound (SMILES): CC(C)C(CC(=O)NO)C(=O)NCCC(=O)O
InChIKey: OCESJSSXBGEGOH-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against big ET-1 of Neutral endopeptidase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 246.26, ALogP -0.25, HBA 4, HBD 4, PSA 115.73, QED 0.36
Compound (SMILES): COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1OC
InChIKey: YWQKIVSBEVCNDE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from rat striatal membranes Adenosine A2A receptor. Parenthesis indicate 95% confidence limits.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 419.45, ALogP 2.97, HBA 10, HBD 1, PSA 118.52, QED 0.43
Compound (SMILES): CC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YSUKJNAHJIVKOH-ISJGIBHGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from Melanocortin 3 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 605.7, ALogP -0.92, HBA 6, HBD 8, PSA 239.68, QED 0.06
Compound (SMILES): Cc1ccc(-c2cc3c(N)ncnc3nc2-c2ccc(N(C)C)cc2)cc1
InChIKey: JHSRINSHMPCCTR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.45, ALogP 4.32, HBA 5, HBD 1, PSA 67.93, QED 0.59
Compound (SMILES): CN(C)c1ccc(-c2ccc3c(N)ncnc3n2)cc1
InChIKey: VGEHLSXZXFSLRZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.32, ALogP 2.34, HBA 5, HBD 1, PSA 67.93, QED 0.77
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN(Cc3ccc(Cc4ccc5c(c4)OCO5)cc3)[C@@H](C)C2)CC1
InChIKey: WHOCMELZNZWNHY-SANMLTNESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2
Measurement: Ki > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 539.72, ALogP 5.43, HBA 5, HBD 0, PSA 45.25, QED 0.42
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: DSYMOXJOJWZVRV-VWLOTQADSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 589.76, ALogP 4.85, HBA 7, HBD 0, PSA 79.39, QED 0.41
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CXFWIZDXIZCABO-NSVMSHEGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro binding to Tachykinin receptor 2
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 642.45, ALogP 7.03, HBA 5, HBD 0, PSA 65.45, QED 0.21
Compound (SMILES): CC(C)C(CC(=O)NO)C(=O)NC(CC(N)=O)C(=O)O
InChIKey: ZBBNDIIQSGINFD-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against big ET-1 of Neutral endopeptidase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 289.29, ALogP -1.4, HBA 5, HBD 5, PSA 158.82, QED 0.27
Compound (SMILES): NC(C(=O)O)c1cc(O)cc(O)c1
InChIKey: HOOWCUZPEFNHDT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 183.16, ALogP 0.18, HBA 4, HBD 4, PSA 103.78, QED 0.52
Compound (SMILES): NCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: NYVAVEOWRZDMQT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to Muscarinic acetylcholine receptor M2 of rat heart tissue membranes.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 464.61, ALogP 3.23, HBA 6, HBD 2, PSA 94.8, QED 0.52
Compound (SMILES): COc1ccc(/C=C/c2ccncc2)cc1
InChIKey: YOTHHWBAADYJST-NSCUHMNNSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 211.26, ALogP 3.26, HBA 2, HBD 0, PSA 22.12, QED 0.78
Compound (SMILES): COc1cc2cc(-c3ccc(OC)c([N+](=O)[O-])c3)cnc2cc1OC
InChIKey: VLGMJBKAKGJSMR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.34, ALogP 3.84, HBA 6, HBD 0, PSA 83.72, QED 0.52
Compound (SMILES): CC(=O)N(CCCN(C)C)c1c2c(nc3ccccc13)CCCCC2
InChIKey: GNSIZIYGIFJBOE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 339.48, ALogP 3.81, HBA 3, HBD 0, PSA 36.44, QED 0.78
Compound (SMILES): O=C(Nc1ccncc1)c1cccnc1
InChIKey: HVLLFBPOFNSPRN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 75500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 199.21, ALogP 1.73, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): NCCCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: DUAOAOXLNNHLSG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to Muscarinic acetylcholine receptor M2 of rat heart tissue membranes.
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 492.67, ALogP 4.01, HBA 6, HBD 2, PSA 94.8, QED 0.43
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O
InChIKey: VWFJDQUYCIWHTN-YFVJMOTDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Binding affinity to FTase (unknown origin)
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 382.33, ALogP 4.63, HBA 4, HBD 3, PSA 113.29, QED 0.35
Compound (SMILES): CCN1C(=O)c2ccccc2N(C(=O)CN2CCN(C)CC2)c2ncccc21
InChIKey: JPWRVTMQMDMAHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: The compound was tested for the inhibition of binding of [3H]N-Methyl-scopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membranes.
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.46, ALogP 1.97, HBA 5, HBD 0, PSA 59.99, QED 0.82
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-SMIHKQSGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from Melanocortin 3 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): CSc1ccc2c(c1)C(=O)Nc1cccnc1N2C(=O)CN1CCN(C)CC1
InChIKey: MDBQHFCCCJACKU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 397.5, ALogP 2.28, HBA 6, HBD 1, PSA 68.78, QED 0.8
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIKey: FMYKJLXRRQTBOR-BZSNNMDCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 383.53, ALogP 1.94, HBA 4, HBD 3, PSA 104.37, QED 0.42
Compound (SMILES): Oc1ccc(-c2cccc(-c3ccc(O)cc3)c2)cc1
InChIKey: JEOMZHWGIQNWFN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 262.31, ALogP 4.43, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(Cc4ccc5c(c4)OCO5)cc3)[C@@H](C)C2)CC1
InChIKey: CWRFGTWBBWBDRR-UIOOFZCWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 539.72, ALogP 5.69, HBA 5, HBD 0, PSA 45.25, QED 0.4
Compound (SMILES): NCCCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(=O)O)C(=O)N1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: YGOHPYBYDIYEPZ-GPJHCHHRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Concentration required for 50% inhibition of electrically induced contraction of the mouse vas deferens mediated through delta opioid receptor
Measurement: IC50 = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 553.62, ALogP -0.18, HBA 8, HBD 6, PSA 205.15, QED 0.2
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: SMADVSFCWKOSPV-SSUZURRFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Concentration required for 50% inhibition of electrically induced contraction of the mouse vas deferens mediated through delta opioid receptor
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 551.69, ALogP 1.39, HBA 7, HBD 5, PSA 167.85, QED 0.26
Compound (SMILES): CCCCCCn1c(=O)c2nc[nH]c2n(CCCCCC)c1=O
InChIKey: MUGSATKSDJICNS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 320.44, ALogP 3.05, HBA 5, HBD 1, PSA 72.68, QED 0.68
Compound (SMILES): C[C@H]1CN(C2CCN(C(=O)c3c(N)cccc3Cl)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: SWXHHKZYRFCOPH-VXKWHMMOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 625.19, ALogP 4.86, HBA 8, HBD 1, PSA 105.41, QED 0.39
Compound (SMILES): N[C@@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: FCVHMDURXUOCFY-DAESXHAQSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 536.49, ALogP 1.88, HBA 10, HBD 7, PSA 216.71, QED 0.17
Compound (SMILES): NCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: QAYPVPXZGPNAHI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 422.53, ALogP 2.06, HBA 6, HBD 2, PSA 94.8, QED 0.66
Compound (SMILES): NCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: PGDHNNRQLNTKSZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 394.48, ALogP 1.28, HBA 6, HBD 2, PSA 94.8, QED 0.79
Compound (SMILES): CC(C)CCn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1
InChIKey: FUZLEHIZFGSVSF-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: In vitro inhibition of Carboxypeptidase A (CPA) was determined by clot lysis assay using human plasma
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 302.38, ALogP 2.32, HBA 5, HBD 2, PSA 94.03, QED 0.82
Compound (SMILES): CC(C)=CCN1Cc2cccc3nc(O)n(c23)CC1C
InChIKey: LOFKLFWOTPCHJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 271.36, ALogP 2.91, HBA 4, HBD 1, PSA 41.29, QED 0.85
Compound (SMILES): COc1ccc(C2Sc3ccccc3N(CCCC3CCCCC3)C(=O)C2NC(=O)[C@H](Cc2ccc(OP(=O)(O)OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)cc1
InChIKey: NLPGZVVZXQHRSG-GWBBUULUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 20% DMSO in buffer solution
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 858.01, ALogP 9.55, HBA 9, HBD 3, PSA 152.73, QED 0.09
Compound (SMILES): CN1CCN(CC(=O)N2c3ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)cc3C(=O)Nc3cccnc32)CC1
InChIKey: ZRGVGYWFKLHIPG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 573.68, ALogP 1.36, HBA 9, HBD 3, PSA 153.28, QED 0.42
Compound (SMILES): Nc1cccc(C(=O)O)c1
InChIKey: XFDUHJPVQKIXHO-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Binding affinity to human PARP3 PARP domain by isothermal titration colorimetry
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 137.14, ALogP 0.97, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): CN1CCN(CC(=O)N2c3ccc(S(=O)(=O)NCCN)cc3C(=O)Nc3cccnc32)CC1
InChIKey: AIOXTPIXYCASBM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.56, ALogP -0.2, HBA 8, HBD 3, PSA 140.97, QED 0.52
Compound (SMILES): CN1CCN(CC(=O)N2c3ccc(S(N)(=O)=O)cc3C(=O)Nc3cccnc32)CC1
InChIKey: BXLNCQMGWFYCMI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.49, ALogP 0.21, HBA 7, HBD 2, PSA 128.94, QED 0.71
Compound (SMILES): C[C@@H](N)Cc1c2c(c(Br)c3c1OCC3)OCC2
InChIKey: FKRREVSELFOLDT-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity at [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor in rat brain homogenate was determined
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): NCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: CQNPRDHSFCMGJO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 436.56, ALogP 2.45, HBA 6, HBD 2, PSA 94.8, QED 0.62
Compound (SMILES): NCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: VYTFHEQXRQOFJE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 408.51, ALogP 1.67, HBA 6, HBD 2, PSA 94.8, QED 0.71
Compound (SMILES): CC(C)(CN)CCC(C(=O)O)c1c[nH]cn1
InChIKey: HNCZMIXMYAMRQL-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human carboxypeptidase B (CPB)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 225.29, ALogP 1.34, HBA 3, HBD 3, PSA 92, QED 0.68
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: ATWURJJJKREKHL-OJJQZRKESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Concentration required for 50% inhibition of electrically induced contraction of the mouse vas deferens mediated through delta opioid receptor
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 537.66, ALogP 1, HBA 7, HBD 5, PSA 167.85, QED 0.28
Compound (SMILES): CCCCCCCCN1CC(=O)N(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: NKRNPLWVYLCVJZ-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards Beta-1 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 607.78, ALogP 4.88, HBA 7, HBD 3, PSA 131.94, QED 0.15
Compound (SMILES): N[C@@H]1[C@H]2CN(CCCNc3c4c(nc5ccccc35)CCCCC4)C[C@@H]12
InChIKey: JHOKRRBMPVAKAN-WGMWDUQUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 350.51, ALogP 3.19, HBA 4, HBD 2, PSA 54.18, QED 0.64
Compound (SMILES): CC(=O)NCCNS(=O)(=O)c1ccc2c(c1)C(=O)Nc1cccnc1N2C(=O)CN1CCN(C)CC1
InChIKey: HMNGUOHYNRWIMX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.6, ALogP -0.03, HBA 8, HBD 3, PSA 144.05, QED 0.44
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3cccc(Br)c3)c3c(N)ncnc3n2)cn1
InChIKey: ZKMZZIXDNQFKGJ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 421.3, ALogP 4.16, HBA 6, HBD 1, PSA 80.82, QED 0.54
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3cccc(Br)c3)c3c(N)ncnc3n2)cc1
InChIKey: JBIQVVFBLQWGPR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 420.31, ALogP 4.77, HBA 5, HBD 1, PSA 67.93, QED 0.52
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(c3)CCC4)c21
InChIKey: OZSZUGKQFYJEMK-UYRXBGFRSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.53, ALogP 3.31, HBA 6, HBD 3, PSA 112.24, QED 0.5
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(Cl)cc4F)c32)[nH]1
InChIKey: VYCCLXYWLSXHKT-VBKFSLOCSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 511.99, ALogP 4.21, HBA 6, HBD 4, PSA 115.04, QED 0.32
Compound (SMILES): C(#Cc1c2c(nc3ccccc13)CCCCCC2)CCN1CCCCC1
InChIKey: PXJGYRVUDDWHPQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 346.52, ALogP 5.12, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): CN(C)CCCNc1c2c(nc3ccccc13)CCSC2
InChIKey: YRUXBNPPDMYREL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 301.46, ALogP 3.39, HBA 4, HBD 1, PSA 28.16, QED 0.86
Compound (SMILES): CN(C)CCCNc1c2c(nc3c1CCCC3)CCCCC2
InChIKey: IUTTZKBUMJDIPQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 301.48, ALogP 3.59, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): C[C@H]1NC[C@H](Cc2ccccc2)NC(=O)[C@H](CCN)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: VRJXDRVYIPBHFP-XEHJXZTKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Concentration required for 50% inhibition of electrically induced contraction of the mouse vas deferens mediated through delta opioid receptor
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 467.57, ALogP 0.05, HBA 7, HBD 5, PSA 150.78, QED 0.39
Compound (SMILES): COc1cc2cc(/C=C/c3ccccc3)cnc2cc1OC
InChIKey: NQVBNOPSVRCGSI-CMDGGOBGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 291.35, ALogP 4.42, HBA 3, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): COc1ccc(-c2cnc3cc(OC)c(OC)cc3c2)cc1
InChIKey: UNALZVYBWFUPTL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 295.34, ALogP 3.93, HBA 4, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)c2ccccc21
InChIKey: CBJZAKJGURGLPY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 441.49, ALogP 2.77, HBA 5, HBD 1, PSA 85.85, QED 0.68
Compound (SMILES): COc1cc2cc(-c3ccc(Cl)c(Cl)c3)cnc2cc1OC
InChIKey: PSUROKVLDMNXCQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.2, ALogP 5.23, HBA 3, HBD 0, PSA 31.35, QED 0.66
Compound (SMILES): Cc1cccc(N)c1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@@H](C)C2)CC1
InChIKey: RAKTXXNBDRXTAX-ZEQRLZLVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 604.77, ALogP 4.51, HBA 8, HBD 1, PSA 105.41, QED 0.41
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@@H](C)C2)CC1
InChIKey: UUUTYZGDRKVSOB-UIOOFZCWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 603.79, ALogP 5.24, HBA 7, HBD 0, PSA 79.39, QED 0.38
Compound (SMILES): C#Cc1cccc(Nc2ncnc3c2/C(=C/c2[nH]c(C(=O)NCCN4CCOCC4)cc2C)C(=O)N3)c1
InChIKey: ZJXFDKWJAGZFLT-HKWRFOASSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 497.56, ALogP 2.39, HBA 7, HBD 4, PSA 124.27, QED 0.29
Compound (SMILES): COc1cc2cc(-c3ccc4ccccc4c3)cnc2cc1OC
InChIKey: UECNNTMKVBGTLH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.37, ALogP 5.07, HBA 3, HBD 0, PSA 31.35, QED 0.53
Compound (SMILES): COc1cc(Br)c2c3c1C[C@H](N)C[C@H]3CO2
InChIKey: CLZKGXPLDDUCQZ-NKWVEPMBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding ability of compound at cloned human 5-hydroxytryptamine 2A receptor using [125 I]DOI as radioligand
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 284.15, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc2c3c1C[C@H](N(C)C)C[C@@H]3CO2
InChIKey: NRQKPYBPFDFAAT-NXEZZACHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity at [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor in rat brain homogenate was determined
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 233.31, ALogP 2.05, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c3ccccc3nc-2c[nH]1
InChIKey: PWFUHHSGSJDKCU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to GABAA alpha-1-beta-2-gamma-2 receptor
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 268.32, ALogP 3.62, HBA 3, HBD 1, PSA 54.98, QED 0.69
Compound (SMILES): C=CCn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: IPKIKTHDWDXHPU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 192.18, ALogP -0.4, HBA 4, HBD 2, PSA 83.54, QED 0.63
Compound (SMILES): C#CCn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: HJYAFKKSAAYVHQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 190.16, ALogP -0.95, HBA 4, HBD 2, PSA 83.54, QED 0.57
Compound (SMILES): CC(=O)OCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: YQYBJEBDZCPCSM-AUSIDOKSSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2 expressed in Sf-9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 594.53, ALogP 1.34, HBA 13, HBD 6, PSA 218.02, QED 0.12
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: FWEDWNSLCBHVQT-HYBUGGRVSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2 expressed in Sf-9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 636.61, ALogP 2.37, HBA 13, HBD 6, PSA 218.02, QED 0.11
Compound (SMILES): CC(CN)CCC(C(=O)O)c1c[nH]cn1
InChIKey: GNCKWAGRDBWVQA-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human carboxypeptidase B (CPB)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 211.26, ALogP 0.95, HBA 3, HBD 3, PSA 92, QED 0.65
Compound (SMILES): COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIKey: KEDQCFRVSHYKLR-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88703
Assay: Blockade of mouse HCN2 expressed in HEK293 cells at -120 f-current amplitude by patch-clamp electrophysiological assay
Measurement: EC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 456.58, ALogP 3.21, HBA 6, HBD 0, PSA 60.47, QED 0.52
Compound (SMILES): CN1Cc2ccccc2[C@@H]2c3cc(O)c(Br)cc3CC[C@H]21
InChIKey: LGYJRJSIABNMNK-SJLPKXTDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for Dopamine receptor D2 was assessed in vitro in rat striatal membranes using [3H]-SCH- 23390 radioligand
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 344.25, ALogP 4.05, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: BGBFZLZJWJZOCZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 380.45, ALogP 0.89, HBA 6, HBD 2, PSA 94.8, QED 0.82
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(CCO)CC2)c2ccccc21
InChIKey: ZQTDYGUPNWJKJF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 381.44, ALogP 0.92, HBA 6, HBD 2, PSA 89.01, QED 0.82
Compound (SMILES): CS(N)(=O)=O
InChIKey: HNQIVZYLYMDVSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine carbonic anhydrase 2
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 95.12, ALogP -1.1, HBA 2, HBD 1, PSA 60.16, QED 0.42
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-WXFUMESZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from Melanocortin 3 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-VXNXHJTFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from Melanocortin 3 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(C(=S)Nc3ccccc3)CC2)c2ccccc21
InChIKey: HYJMOLTXBOXNCT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 472.57, ALogP 3.33, HBA 5, HBD 2, PSA 80.81, QED 0.57
Compound (SMILES): CC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: VQDPSXHKOQSFTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.49, ALogP 1.07, HBA 6, HBD 2, PSA 97.88, QED 0.75
Compound (SMILES): Nc1ncnc2nc(-c3ccc([N+](=O)[O-])cc3)cnc12
InChIKey: KRDOXRYPFLGVHA-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.24, ALogP 1.58, HBA 7, HBD 1, PSA 120.72, QED 0.55
Compound (SMILES): COC(=O)c1cccc(-c2cc3c(N)ncnc3nc2-c2ccc(N(C)C)cc2)c1
InChIKey: YQRGMPPHNXHQSV-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 399.45, ALogP 3.79, HBA 7, HBD 1, PSA 94.23, QED 0.52
Compound (SMILES): CC(=O)NCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: FTSYUMRTYVZTSI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 493.57, ALogP 0.57, HBA 7, HBD 3, PSA 126.98, QED 0.49
Compound (SMILES): NCCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: AINOAUBSOCDMCN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 465.56, ALogP 0.78, HBA 7, HBD 3, PSA 123.9, QED 0.53
Compound (SMILES): CC(C)(C)CCn1cnc(C(C[C@H]2CC[C@H](N)C2)C(=O)O)c1
InChIKey: LDXGTVIJFDTJIE-RFHHWMCGSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human carboxypeptidase B (CPB)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 307.44, ALogP 3.01, HBA 4, HBD 2, PSA 81.14, QED 0.85
Compound (SMILES): CCn1cnc(C(C[C@H]2CC[C@H](N)C2)C(=O)O)c1
InChIKey: VMERNPBLGUMYOA-QRHSGQBVSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human carboxypeptidase B (CPB)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 251.33, ALogP 1.59, HBA 4, HBD 2, PSA 81.14, QED 0.83
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3ccccc3)c3c(N)ncnc3n2)cc1
InChIKey: VQHJJHAACJKZCA-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 341.42, ALogP 4.01, HBA 5, HBD 1, PSA 67.93, QED 0.61
Compound (SMILES): CN(C(=O)CCCOc1ccc2c(c1)CN1CC(=O)NC1=N2)C1CCCCC1
InChIKey: WUECXCBONAGRSA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 384.48, ALogP 2.57, HBA 5, HBD 1, PSA 74.24, QED 0.77
Compound (SMILES): CCc1nccc2c1[nH]c1ccccc12
InChIKey: YTQRHYCHEIXUIU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 5668 nM (pChEMBL 5.25)
Descriptors: MW 196.25, ALogP 3.28, HBA 1, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@H](C)C2)CC1
InChIKey: UUUTYZGDRKVSOB-FTJBHMTQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 603.79, ALogP 5.24, HBA 7, HBD 0, PSA 79.39, QED 0.38
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RJGGRENGKYTGDC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 427.51, ALogP 3.13, HBA 5, HBD 1, PSA 68.78, QED 0.69
Compound (SMILES): CCN(CC)CC(O)CNC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIKey: CBPCSPAXUJCCML-YVLHZVERSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 542.02, ALogP 3.57, HBA 7, HBD 5, PSA 135.27, QED 0.25
Compound (SMILES): C#CCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: OYVWSEIGFJSMAM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 375.43, ALogP 1.56, HBA 5, HBD 1, PSA 68.78, QED 0.82
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(CCCN3C(=O)c4ccccc4C3=O)CC2)c2ccccc21
InChIKey: WXPFXWDGDBXSEQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 524.58, ALogP 2.62, HBA 7, HBD 1, PSA 106.16, QED 0.49
Compound (SMILES): Cc1cc(CC(C(=O)O)c2c[nH]cn2)cnc1N
InChIKey: XKXDTPUXXDHNME-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human carboxypeptidase B (CPB)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 246.27, ALogP 1.11, HBA 4, HBD 3, PSA 104.89, QED 0.75
Compound (SMILES): COc1ccc(/C=C/c2ccncc2)cc1OC
InChIKey: KMWDDWVXVLCLMH-ONEGZZNKSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 241.29, ALogP 3.27, HBA 3, HBD 0, PSA 31.35, QED 0.82
Compound (SMILES): CCN(CC)CCCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: WKLJQNIJCVEGNC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to Muscarinic acetylcholine receptor M2 of rat heart tissue membranes.
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 548.78, ALogP 5.39, HBA 6, HBD 1, PSA 72.02, QED 0.3
Compound (SMILES): CC(=O)NCCCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: ALDDQQRZFYRISL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to Muscarinic acetylcholine receptor M2 of rat heart tissue membranes.
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 534.71, ALogP 4.19, HBA 6, HBD 2, PSA 97.88, QED 0.37
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)c2ccccc21
InChIKey: BVHKIDFKISASAG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 538.61, ALogP 3.01, HBA 7, HBD 1, PSA 106.16, QED 0.36