lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC(COC(=O)C2CCCCC2)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)/C=C\C(=O)O
InChIKey: AVNXWQZJFSHCGO-KDLMIJKQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Blocking 5-HT2A receptor-mediated contractions of rat tail artery
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 364.49, ALogP 4.17, HBA 3, HBD 1, PSA 45.33, QED 0.66
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccc(O)c(Cl)c2)cc(OC)c1OCc1ccc(C(C)C)cc1
InChIKey: JDGCVZKTMKYKFW-MZJWZYIUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro inhibitory activity against human glucagon receptor using [127I]-labeled glucagon
Measurement: IC50 = 78300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 519.02, ALogP 5.08, HBA 7, HBD 2, PSA 106.45, QED 0.29
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: LAUHOTTZDXINOP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 423.56, ALogP 3.95, HBA 5, HBD 1, PSA 54.04, QED 0.62
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)(C)C(=O)NC(C)C
InChIKey: APMHRGDNLGREMG-AILJCPQKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 373.63, ALogP 7.29, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)(C)C(=O)NCCC
InChIKey: DZZYKVXKTJYUPM-AILJCPQKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 373.63, ALogP 7.29, HBA 1, HBD 1, PSA 29.1, QED 0.22
Compound (SMILES): CC(C)n1cc2c3c(cccc31)[C@H]1C[C@@H](C)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIKey: IKNQHPBAVSGEJY-ZAJAPVNPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Blocking 5-HT2A receptor-mediated contractions of rat tail artery
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 282.43, ALogP 4.2, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): O=C(OCc1ccccc1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: BSLYOZMGLNSOKO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human Phosphodiesterase 5
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 440.46, ALogP 4.91, HBA 6, HBD 1, PSA 81.12, QED 0.49
Compound (SMILES): Oc1cc(NCCCNCc2cc(Cl)ccc2Cl)nc2ccccc12
InChIKey: GOIUMJYVEPHXAS-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 376.29, ALogP 4.84, HBA 4, HBD 3, PSA 57.18, QED 0.52
Compound (SMILES): COc1cc(CO/C=N/NC(=O)c2ccc(O)c(C#N)c2)cc(OC)c1C(C)C
InChIKey: MZTQAOLOSAGWOV-FSJBWODESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro inhibitory activity against human glucagon receptor using [127I]-labeled glucagon
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.43, ALogP 3.29, HBA 7, HBD 2, PSA 113.17, QED 0.4
Compound (SMILES): CCOc1c(Br)cc(SC)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: GGGQCNIYJNPTAL-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 476.44, ALogP 5.42, HBA 6, HBD 3, PSA 66.41, QED 0.27
Compound (SMILES): CN1C[C@H](COC(=O)C2CCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)/C=C\C(=O)O
InChIKey: YMVOFYQAXBTXDC-TWYYHCCGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Partial agonism at 5-HT2A receptor was evaluated in presence of ketanserin (3-10 nM) in isolated rat tail artery
Measurement: Kd = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 350.46, ALogP 3.77, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3cccnc3)c3ccccc3n2C)c(C(=O)Nc2cccnc2)c2ccccc21
InChIKey: SSEMIGGXWRCBQS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration compound against EFGR tyrosine kinase obtained from plasma membrane vesicles from cultured A431 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 564.7, ALogP 6.76, HBA 8, HBD 2, PSA 93.84, QED 0.21
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c(O)c2)cc(OC)c1OCc1ccc(C(C)C)cc1
InChIKey: JVTKREBQPUBQLX-MZJWZYIUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro inhibitory activity against human glucagon receptor using [127I]-labeled glucagon
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 464.52, ALogP 4.58, HBA 7, HBD 3, PSA 109.61, QED 0.24
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(C)c1OCc1ccc(C(C)C)cc1
InChIKey: WZKAUHUZAVBFGL-CCVNUDIWSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro inhibitory activity against human glucagon receptor using [127I]-labeled glucagon
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 450.97, ALogP 6.13, HBA 4, HBD 2, PSA 70.92, QED 0.34
Compound (SMILES): Cc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: UYNUCJCNGKHTNG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 393.53, ALogP 3.86, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4F)CC3)cc2N1
InChIKey: BWVZMXRKTJNRCJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 397.49, ALogP 3.69, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(CO)C(=O)O
InChIKey: FQUVPTVNRMUOPO-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.55, ALogP 4.69, HBA 3, HBD 3, PSA 86.63, QED 0.25
Compound (SMILES): Oc1cc(NCCCNC2CCc3c(Cl)cc(Cl)cc32)nc2ccccc12
InChIKey: TYDKIWXWMQGFBW-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 402.33, ALogP 5.33, HBA 4, HBD 3, PSA 57.18, QED 0.49
Compound (SMILES): CCOc1c(CNCCCNc2cc(O)c3ccccc3n2)cc(I)cc1OC
InChIKey: BPMODLWXRFWTRG-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 507.37, ALogP 4.54, HBA 6, HBD 3, PSA 75.64, QED 0.28
Compound (SMILES): CCOc1c(CNCCCNc2cc(O)c3ccccc3n2)cc(Br)cc1OC
InChIKey: JRGPQVJERFMEDZ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.37, ALogP 4.7, HBA 6, HBD 3, PSA 75.64, QED 0.38
Compound (SMILES): CC(C)(C)OO
InChIKey: CIHOLLKRGTVIJN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 90.12, ALogP 1.27, HBA 2, HBD 1, PSA 29.46, QED 0.36
Compound (SMILES): O=C(C(c1ccccc1)c1ccccc1)N1CCN(C[C@@H](O)COc2cccc3ncccc23)CC1
InChIKey: KLWUUPVJTLHYIM-RUZDIDTESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Taxol transepithelial transport (basal to apical) in Caco-2 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 481.6, ALogP 3.95, HBA 5, HBD 1, PSA 65.9, QED 0.41
Compound (SMILES): CC(C)Oc1c(Cl)cc(Cl)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: COXDQZQMNBNSOJ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 434.37, ALogP 5.63, HBA 5, HBD 3, PSA 66.41, QED 0.38
Compound (SMILES): CN1C[C@H](COC(=O)C2CCCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)/C=C\C(=O)O
InChIKey: PITGWFXAOQMFES-PGZVNSLNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Partial agonism at 5-HT2A receptor was evaluated in presence of ketanserin (3-10 nM) in isolated rat tail artery
Measurement: Kd = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 364.49, ALogP 4.16, HBA 3, HBD 1, PSA 45.33, QED 0.83
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3cccs3)c3ccccc3n2C)c(C(=O)Nc2cccs2)c2ccccc21
InChIKey: PBNDAYGBTOORCP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration compound against EFGR tyrosine kinase obtained from plasma membrane vesicles from cultured A431 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 574.78, ALogP 8.1, HBA 8, HBD 2, PSA 68.06, QED 0.19
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccn3)c3ccccc3n2C)c(C(=O)Nc2ccccn2)c2ccccc21
InChIKey: JOWCTFPLEOLXDX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration compound against EFGR tyrosine kinase obtained from plasma membrane vesicles from cultured A431 cells
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 564.7, ALogP 6.76, HBA 8, HBD 2, PSA 93.84, QED 0.21
Compound (SMILES): NCCCN1c2ccccc2CCc2ccccc21
InChIKey: XJWJQDZWUYUIEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 252.36, ALogP 3.27, HBA 2, HBD 1, PSA 29.26, QED 0.91
Compound (SMILES): CN(C)CCCC1c2ccccc2Cc2ccccc21
InChIKey: LRTHKJMSTYBFFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 265.4, ALogP 4.06, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): O=C(Nc1cc(-c2ccc(Cl)cc2)n[nH]1)c1ccc(-c2ccccc2)cc1
InChIKey: KMVQSZVTYPHFEA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]PYY binding human recombinant Neuropeptide Y receptor type 5 in LMtk-cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.84, ALogP 5.65, HBA 2, HBD 2, PSA 57.78, QED 0.49
Compound (SMILES): O=C(CCc1ccccc1)Nc1cc(-c2ccc(Cl)cc2)n[nH]1
InChIKey: UWDFFDYJBHVMFO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]PYY binding human recombinant Neuropeptide Y receptor type 5 in LMtk-cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.8, ALogP 4.3, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(NC(=O)C3Cc4ccccc4C3)[nH]n2)cc1
InChIKey: FFJSTXUOCCZDHD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 333.39, ALogP 3.44, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CCOc1c(CNCCCNc2cc(O)c3ccccc3n2)cc(I)cc1COC
InChIKey: ZISJTWSICOZEBZ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 521.4, ALogP 4.68, HBA 6, HBD 3, PSA 75.64, QED 0.25
Compound (SMILES): CCCC(N[C@H](C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)O
InChIKey: ODAIHABQVKJNIY-ZGCIAEMCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro activity against angiotensin I converting enzyme especially against Hip-His-Leu residues
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 340.42, ALogP 1.46, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): CCOc1c(C#N)cc(Br)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: GGBQAUAEORMQNP-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.36, ALogP 4.57, HBA 6, HBD 3, PSA 90.2, QED 0.41
Compound (SMILES): Oc1cc(NCCCNCc2cc(Br)cc(Br)c2OCC(F)(F)F)nc2ccccc12
InChIKey: QMCFVZYWHCGGJD-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 563.21, ALogP 6, HBA 5, HBD 3, PSA 66.41, QED 0.28
Compound (SMILES): CCOc1c(Br)cc(Br)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: IAGLKMDFSLVFID-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 509.24, ALogP 5.46, HBA 5, HBD 3, PSA 66.41, QED 0.33
Compound (SMILES): CC(C)n1cc2c3c(cccc31)[C@H]1C=C(COC(=O)C3CCC3)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIKey: UXEQLDJMBAKLER-IQVRMLRVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Blocking 5-HT2A receptor-mediated contractions of rat tail artery
Measurement: Kd = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 378.52, ALogP 4.45, HBA 4, HBD 0, PSA 34.47, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O
InChIKey: AYCBRUDZNRVKGK-GZQFPMRPSA-N
Target: Atrial natriuretic peptide receptor 2 (SINGLE PROTEIN), Bos taurus
UniProt: P46197
Assay: Binding affinity was determined based on the displacement of [125]r-ANF (99-126) from binding sites on bovine adrenal zona glomerulosa cell membranes (Atrionatriuretic peptide receptor B)
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 2549.84
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4)CC3)cc2N1
InChIKey: USIMZAIRLDAIQJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 379.5, ALogP 3.55, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): COC1CCC(C(=O)OCC2=C[C@@H]3c4cccc5c4c(cn5C(C)C)C[C@H]3N(C)C2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: WTLVFGCSJBJUQJ-PSWDUBAZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Blocking 5-HT2A receptor-mediated contractions of rat tail artery
Measurement: Kd = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 436.6, ALogP 4.85, HBA 5, HBD 0, PSA 43.7, QED 0.5
Compound (SMILES): COC1CCC(C(=O)OCC2=C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: XZVRLWUAOSOJLW-IBTBUOCJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Blocking 5-HT2A receptor-mediated contractions of rat tail artery
Measurement: Kd = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 394.52, ALogP 3.8, HBA 4, HBD 1, PSA 54.56, QED 0.63
Compound (SMILES): CN1C[C@H](COC(=O)C2CCCCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)/C=C\C(=O)O
InChIKey: FOGVCSBCYKSPAS-QLVLDIANSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Partial agonism at 5-HT2A receptor was evaluated in presence of ketanserin (3-10 nM) in isolated rat tail artery
Measurement: Kd = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 378.52, ALogP 4.55, HBA 3, HBD 1, PSA 45.33, QED 0.63
Compound (SMILES): CCOc1c(CO)cc(I)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: FEBUHGOKADCTKT-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 507.37, ALogP 4.03, HBA 6, HBD 4, PSA 86.64, QED 0.25
Compound (SMILES): CCOc1c(C)cc(C(F)(F)F)cc1CNCCCNc1cc(=O)c2ccccc2[nH]1
InChIKey: DLALUXGXMNHNSW-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 433.47, ALogP 4.85, HBA 4, HBD 3, PSA 66.15, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(NC(=O)C3Cc4ccccc4C3)[nH]n2)cc1OC
InChIKey: DFCTUBFNWHKABO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 363.42, ALogP 3.45, HBA 4, HBD 2, PSA 76.24, QED 0.73
Compound (SMILES): CN1CC(COC(=O)C2CCCC2)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)/C=C\C(=O)O
InChIKey: WLLHIJVJUUXTLL-ULGAFWSTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Blocking 5-HT2A receptor-mediated contractions of rat tail artery
Measurement: Kd = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 350.46, ALogP 3.78, HBA 3, HBD 1, PSA 45.33, QED 0.68
Compound (SMILES): CCOc1c(CNCCCNc2cc(=O)c3ccccc3[nH]2)cc(I)cc1C(C)(C)C
InChIKey: HENGMAHQPJILJD-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 533.45, ALogP 5.42, HBA 4, HBD 3, PSA 66.15, QED 0.25
Compound (SMILES): C=CCc1cc(I)cc(CNCCCNc2cc(O)c3ccccc3n2)c1OCC
InChIKey: YRLPKKMANLIVEK-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 517.41, ALogP 5.26, HBA 5, HBD 3, PSA 66.41, QED 0.18
Compound (SMILES): CO[C@H]1CC[C@H](C(=O)OCC2=C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: XZVRLWUAOSOJLW-IMRKONCDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Blocking 5-HT2A receptor-mediated contractions of rat tail artery
Measurement: Kd = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 394.52, ALogP 3.8, HBA 4, HBD 1, PSA 54.56, QED 0.63
Compound (SMILES): CCCC(N[C@@H](C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)O
InChIKey: ODAIHABQVKJNIY-MWKHJINRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro activity against angiotensin I converting enzyme especially against Hip-His-Leu residues
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 340.42, ALogP 1.46, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)ccc1OCc1ccc(C(C)C)cc1
InChIKey: POMDFIAGRWBFAV-MZJWZYIUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro inhibitory activity against human glucagon receptor using [127I]-labeled glucagon
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 452.94, ALogP 5.52, HBA 5, HBD 2, PSA 80.15, QED 0.35
Compound (SMILES): COc1cc(CC/N=C(\N)c2ccc(O)c(Cl)c2)cc(OC)c1OCc1ccc(C(C)C)cc1
InChIKey: ONASEQXYOGIVJN-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro inhibitory activity against human glucagon receptor using [127I]-labeled glucagon
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 483.01, ALogP 5.71, HBA 5, HBD 2, PSA 86.3, QED 0.29
Compound (SMILES): COc1cccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)c1
InChIKey: JXZFKONVCRZNRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor alpha was determined
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.5, ALogP 2.41, HBA 5, HBD 2, PSA 83.82, QED 0.63
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]1OP(=O)(O)O
InChIKey: ZAWIXNGTTZTBKV-VLFADPLGSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WN95
Assay: Binding affinity towards Inositol 1,4,5-trisphosphate receptor was evaluated by the standard competitive binding assay using 1.25 nM [3H]D-I(1,4,5)P3 binding protein, prepared from bovine adrenal cortex
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 500.07, ALogP -3.37, HBA 10, HBD 10, PSA 307.5, QED 0.15
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2CN1C(=O)/C=C/c1ccccc1Cl
InChIKey: UHQFHMXZHFUUBN-IMAOXBOFSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 768.6, ALogP 7.49, HBA 3, HBD 1, PSA 66.84, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(OCC)c1CSc1nc2cc(C)ccc2[nH]1
InChIKey: FPVZETWRMUTBMS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against Prostaglandin G/H synthase 2 in human whole blood assay as LPS induced PGE-2 generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.82, ALogP 10.2, HBA 3, HBD 1, PSA 37.91, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(OCC)c1CSc1nc2ccccc2o1
InChIKey: ZBMMBGBCKPXMKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against Prostaglandin G/H synthase 2 in human whole blood assay as LPS induced PGE-2 generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.77, ALogP 10.15, HBA 4, HBD 0, PSA 35.26, QED 0.12
Compound (SMILES): Nc1c(Br)cc(Br)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: ADTALONONYMGSZ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 480.2, ALogP 4.64, HBA 5, HBD 4, PSA 83.2, QED 0.29
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc(O)c(Cl)c2)cc(OC)c1OCc1ccc(C(C)C)cc1
InChIKey: HXTHOZHVVHLUTL-KPKJPENVSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro inhibitory activity against human glucagon receptor using [127I]-labeled glucagon
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 481.98, ALogP 6.42, HBA 5, HBD 2, PSA 77.02, QED 0.27
Compound (SMILES): O=C(Nc1cc(-c2ccccc2Cl)n[nH]1)C1Cc2ccccc2C1
InChIKey: LXVWILMCCFVIND-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 337.81, ALogP 4.08, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: VIJKPWXGSVVAAF-NOVKAFAZSA-F
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WN95
Assay: Binding affinity towards Inositol 1,4,5-trisphosphate receptor was evaluated by the standard competitive binding assay using 1.25 nM [3H]D-I(1,4,5)P3 binding protein, prepared from bovine adrenal cortex
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 500.07, ALogP -3.37, HBA 10, HBD 10, PSA 307.5, QED 0.15
Compound (SMILES): CN1CC(COC(=O)C2CCC2)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)/C=C\C(=O)O
InChIKey: DDIYQMNSGRKPIT-OIKXJDRNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Blocking 5-HT2A receptor-mediated contractions of rat tail artery
Measurement: Kd = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 336.44, ALogP 3.39, HBA 3, HBD 1, PSA 45.33, QED 0.69
Compound (SMILES): CCn1c(SSc2c(C(=O)Nc3ccccc3)c3ccccc3n2CC)c(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: HGEUJQHYFOVDPL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration compound against EFGR tyrosine kinase obtained from plasma membrane vesicles from cultured A431 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 590.77, ALogP 8.94, HBA 6, HBD 2, PSA 68.06, QED 0.17
Compound (SMILES): Cn1c(SSc2c(C(N)=O)c3ccccc3n2C)c(C(N)=O)c2ccccc21
InChIKey: ONLDCBOXACFNKL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration compound against EFGR tyrosine kinase obtained from plasma membrane vesicles from cultured A431 cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 410.52, ALogP 3.67, HBA 6, HBD 2, PSA 96.04, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(OCC)c1CSc1nc2cc(OC)ccc2[nH]1
InChIKey: YTKFYCHTDASIFK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against Prostaglandin G/H synthase 2 in human whole blood assay as LPS induced PGE-2 generation.
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 524.82, ALogP 9.9, HBA 4, HBD 1, PSA 47.14, QED 0.12
Compound (SMILES): CC(C)n1cc2c3c(cccc31)[C@H]1C=C(COC(=O)C3CCCC3)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIKey: CBGGUEAFVKNVBX-FPGJQPJVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Blocking 5-HT2A receptor-mediated contractions of rat tail artery
Measurement: Kd = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 392.54, ALogP 4.84, HBA 4, HBD 0, PSA 34.47, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NNCc2cc(=O)oc3cc(Cl)ccc23)cc1
InChIKey: AJXFQQIEQSEZCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I
Measurement: Ki = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 379.83, ALogP 2.21, HBA 6, HBD 3, PSA 114.43, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(=O)oc3cc(Cl)ccc23)c(F)c1
InChIKey: ABBAEWHQQIOXTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 382.8, ALogP 2.85, HBA 5, HBD 2, PSA 102.4, QED 0.68
Compound (SMILES): c1ccc(C2CCN(C[C@H]3CN4O[C@H](c5ccccc5)C[C@H]4[C@@H]3c3ccccc3)CC2)cc1
InChIKey: ZQOGOOYTWRIHLO-GCXHJFECSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 438.62, ALogP 6.03, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): CC(C)[C@H](N)C(=O)NCc1ccccc1
InChIKey: APGFMIYGVANCND-NSHDSACASA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition potency against Cholecystokinin-8-Inactivating Peptidase (Serine Peptidase).
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 206.29, ALogP 1.29, HBA 2, HBD 2, PSA 55.12, QED 0.78
Compound (SMILES): C[C@@H](NC(=O)CCN1CCOCC1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: SFFKCVGDEXNBPX-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 594.69, ALogP 2.68, HBA 9, HBD 1, PSA 113.27, QED 0.32
Compound (SMILES): CCOc1c(C)cc(C#N)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: GBINNPCCEWIMNL-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 390.49, ALogP 4.11, HBA 6, HBD 3, PSA 90.2, QED 0.48
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(OC)c1OCc1ccc(OC(F)(F)F)cc1
InChIKey: ACVBJOZEKSRNDC-XKJRVUDJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro inhibitory activity against human glucagon receptor using [127I]-labeled glucagon
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 524.88, ALogP 5.3, HBA 7, HBD 2, PSA 98.61, QED 0.29
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN3O[C@H](c4ccccc4)C[C@H]3[C@@H]2c2ccccc2)CC1
InChIKey: PTAWGYLKONHXLB-TUONYQKMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 596.73, ALogP 6.34, HBA 7, HBD 0, PSA 88.39, QED 0.15
Compound (SMILES): CCCCC(=O)N[C@H](C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: OQJFTCCJWPTBBU-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 557.71, ALogP 4.61, HBA 7, HBD 1, PSA 100.8, QED 0.36
Compound (SMILES): CC(C)CC(=O)N[C@H](C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: BRGMVVCLDYDRKL-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 557.71, ALogP 4.46, HBA 7, HBD 1, PSA 100.8, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cccc(NCc2cc(=O)oc3cc(Cl)ccc23)c1
InChIKey: FALDRASOKSODBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.81, ALogP 2.71, HBA 5, HBD 2, PSA 102.4, QED 0.69
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNCc2cc(=O)oc3cc(Cl)ccc23)s1
InChIKey: HTCXYVHODSQMOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 443.89, ALogP 1.06, HBA 9, HBD 3, PSA 157.28, QED 0.28
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4ccsc4)n3)c(F)c2)CC1
InChIKey: OXUHVZMFCIGLOI-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 567.64, ALogP 4.32, HBA 9, HBD 1, PSA 113.94, QED 0.28
Compound (SMILES): CCOc1c(C)cc(SC)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: ZOIGAVPWPQQJCV-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 411.57, ALogP 4.96, HBA 6, HBD 3, PSA 66.41, QED 0.32
Compound (SMILES): C[C@@H](CS)C(=O)N1CCCC1C(=O)O
InChIKey: FAKRSMQSSFJEIM-PKPIPKONSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro activity against angiotensin I converting enzyme especially against Hip-His-Leu residues
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 217.29, ALogP 0.63, HBA 3, HBD 2, PSA 57.61, QED 0.68
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4ccoc4)n3)c(F)c2)CC1
InChIKey: IQMVYZCNRCGGJN-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 551.58, ALogP 3.85, HBA 9, HBD 1, PSA 127.08, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4cccs4)n3)c(F)c2)CC1
InChIKey: YVNSBLCTIQVJBN-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 567.64, ALogP 4.32, HBA 9, HBD 1, PSA 113.94, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(CNCc2cc(=O)oc3cc(Cl)ccc23)cc1
InChIKey: JWMIBMZGDWATEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 378.84, ALogP 2.38, HBA 5, HBD 2, PSA 102.4, QED 0.66
Compound (SMILES): Nc1nc(O)c(N=O)c(NCCCOc2ccc(OCc3ccccc3)cc2)n1
InChIKey: SNMKXQLKDCHCJX-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro concentration required to inhibit partially purified dihydropteroate synthase of Escherichia coli by 50%
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 395.42, ALogP 3.62, HBA 9, HBD 3, PSA 131.95, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(=O)oc3cc(Cl)ccc23)c(Br)c1
InChIKey: RKLWMCZBLWNDDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 443.71, ALogP 3.47, HBA 5, HBD 2, PSA 102.4, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(=O)oc3cc(Cl)ccc23)c(Cl)c1
InChIKey: ANVRZEGNTAGLOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 399.25, ALogP 3.36, HBA 5, HBD 2, PSA 102.4, QED 0.66
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N/C(=C\c1ccccc1)C(=O)O
InChIKey: DEEKFKGSYMOZGO-KFMRBMPRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Compound was tested for the inhibition of specific binding of [125I]bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 541.65, ALogP 5.26, HBA 4, HBD 4, PSA 120.52, QED 0.29
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@]1(C(=O)O)C[C@H]1c1ccccc1
InChIKey: SBVDFPKSALYSTP-LQSXVRBWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Compound was tested for the inhibition of specific binding of [125I]bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 555.68, ALogP 5.15, HBA 4, HBD 4, PSA 120.52, QED 0.31
Compound (SMILES): COC(=O)[C@]1(NC(=O)[C@@](C)(Cc2c[nH]c3ccccc23)NC(=O)OC2C3CC4CC(C3)CC2C4)C[C@H]1c1ccccc1
InChIKey: DPVZHFIPHSKDON-NWDQILKVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Compound was tested for the inhibition of specific binding of [125I]bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 569.7, ALogP 5.24, HBA 5, HBD 3, PSA 109.52, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](OC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCCN)C(=O)O
InChIKey: FDRYDUFGPPIMEO-BFNWPSDFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Human plasma renin
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1211.48
Compound (SMILES): C[C@@H](NC(=O)c1cccc(Cl)c1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: FDTSDHJOSLRTKF-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 598.12, ALogP 4.99, HBA 7, HBD 1, PSA 100.8, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)c1ccno1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: CHHPJHRDDAPFBV-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 548.58, ALogP 3.26, HBA 9, HBD 1, PSA 126.83, QED 0.3
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\Cc1cc(=O)oc2cc(Cl)ccc12
InChIKey: OJIHLNZBFOHKCT-VBKFSLOCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 386.84, ALogP 0.99, HBA 8, HBD 1, PSA 120.55, QED 0.67
Compound (SMILES): COc1cc(CCNC(=O)c2ccc(O)c(Cl)c2)cc(OC)c1OCc1ccc(C(C)C)cc1
InChIKey: CYHKZTFZZFYCMM-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro inhibitory activity against human glucagon receptor using [127I]-labeled glucagon
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 483.99, ALogP 5.74, HBA 5, HBD 2, PSA 77.02, QED 0.38
Compound (SMILES): C[C@H](CS)C(=O)N1CCCC1C(=O)O
InChIKey: FAKRSMQSSFJEIM-ULUSZKPHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro activity against angiotensin I converting enzyme especially against Hip-His-Leu residues
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 217.29, ALogP 0.63, HBA 3, HBD 2, PSA 57.61, QED 0.68
Compound (SMILES): O=C(O)C1CCCN1C(=O)CCS
InChIKey: HYIXVZHJZDSDBA-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro activity against angiotensin I converting enzyme especially against Hip-His-Leu residues
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 203.26, ALogP 0.38, HBA 3, HBD 2, PSA 57.61, QED 0.65
Compound (SMILES): COc1cc(CNNC(=O)c2ccc(O)c(Cl)c2)cc(OC)c1OCc1ccc(C(C)C)cc1
InChIKey: ZRHYIJRHAZONMI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro inhibitory activity against human glucagon receptor using [127I]-labeled glucagon
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 484.98, ALogP 5.2, HBA 6, HBD 3, PSA 89.05, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C(P(=O)(O)O)P(=O)(O)O)cc1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1
InChIKey: UWNVRISRGNCNMT-XDHUDOTRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of binding to Src SH2 domain
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 639.58, ALogP 3.02, HBA 6, HBD 7, PSA 225.58, QED 0.16
Compound (SMILES): O=C(/C=C/C[N+]1([O-])CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: ZXAWVXQHJXOCPD-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of recombinant HIV-1 protease expressed in Escherichia coli strain D1210
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 389.85, ALogP 4.21, HBA 3, HBD 1, PSA 60.36, QED 0.36
Compound (SMILES): Nc1nc(O)c(N=O)c(NCCCOc2ccc(O)cc2)n1
InChIKey: BUHRGIKFMSCDJH-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro concentration required to inhibit partially purified dihydropteroate synthase of Escherichia coli by 50%
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 305.29, ALogP 1.75, HBA 9, HBD 4, PSA 142.95, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: SSAVQTWNFLPIDN-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 547.59, ALogP 3.87, HBA 8, HBD 1, PSA 113.94, QED 0.3
Compound (SMILES): C[C@@H](NC(=O)c1ccsc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: KKGIXXSEDMOFHD-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 563.66, ALogP 4.34, HBA 8, HBD 1, PSA 100.8, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(=O)oc2cc(OC)ccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O
InChIKey: KAIHIKUAZAISIV-ICEWOMRGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Compound was evaluated for its dissociation constant (Kd) to guinea pig myometrial Oxytocin receptor
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1149.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCSSC[C@@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: GSRQJRBOLWRNPI-JUNWNGMJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Compound was evaluated for its dissociation constant (Kd) to guinea pig myometrial Oxytocin receptor
Measurement: Kd = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1032.22
Compound (SMILES): O=C(c1ccco1)N(C1CCN(CCc2ccccc2)CC1)N1CCOCC1
InChIKey: RITQNVZKCFJBOP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from rat brain membrane; >= no displacement
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 383.49, ALogP 2.68, HBA 5, HBD 0, PSA 49.16, QED 0.77
Compound (SMILES): COCC(=O)N(c1ccccn1)C1CCN(CCc2ccccc2)CC1
InChIKey: MSMFWZBQIXVMFV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The ability to displace [3H]-naloxone from the Opioid receptor mu isolated from rat brain membrane.
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 353.47, ALogP 2.77, HBA 4, HBD 0, PSA 45.67, QED 0.77
Compound (SMILES): O=C(NC1CCN(CCc2ccccc2)CC1)c1ccco1
InChIKey: ANKJEEDQRYNCTR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The ability to displace [3H]naloxone from the opioid receptor mu isolated from rat brain membrane; >= no displacement
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 298.39, ALogP 2.72, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): CCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](NCC)[C@H]1NC(C)=O
InChIKey: BZVDPXGVFDPKBR-NWANDNLSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A sialidase (Aichi)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 355.44, ALogP 0.49, HBA 5, HBD 3, PSA 107.97, QED 0.56
Compound (SMILES): CCN(Cc1cc(=O)oc2cc(Cl)ccc12)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: FLRZXQXHDBGMRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 517.05, ALogP 3.28, HBA 8, HBD 1, PSA 127.75, QED 0.52
Compound (SMILES): O=C(C#CCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(-c2ccccc2)c1
InChIKey: IGTNXKKNTHRVBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of recombinant HIV-1 protease expressed in Escherichia coli strain D1210
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 429.95, ALogP 5.18, HBA 3, HBD 1, PSA 40.54, QED 0.35
Compound (SMILES): CC(C)n1cc2c3c(cccc31)C1=C[C@@H](COC(=O)C3CC3)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIKey: CHXFAGVQPLOAGM-PGZVNSLNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Blocking 5-HT2A receptor-mediated contractions of rat tail artery
Measurement: Kd = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 364.49, ALogP 4.05, HBA 4, HBD 0, PSA 34.47, QED 0.77
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4ccco4)n3)c(F)c2)CC1
InChIKey: SZANANXMNDTHPA-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 551.58, ALogP 3.85, HBA 9, HBD 1, PSA 127.08, QED 0.29