lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(NC(=O)C3Cc4ccc5ccccc5c4C3)[nH]n2)cc1OC
InChIKey: WTKKPCSHTSTRTE-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 413.48, ALogP 4.6, HBA 4, HBD 2, PSA 76.24, QED 0.5
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)NCC(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)cc12
InChIKey: ZRVNSPYTGPNZTB-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60484
Assay: Binding affinity towards guinea pig 5-hydroxytryptamine 1D receptor was determined
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 453.5, ALogP 0.08, HBA 6, HBD 6, PSA 172.56, QED 0.24
Compound (SMILES): N#Cc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: VTESYDIGEMNUCI-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 404.51, ALogP 3.42, HBA 5, HBD 1, PSA 68.6, QED 0.72
Compound (SMILES): Cn1c(SSc2c(C(=O)NCc3ccccc3)c3ccccc3n2C)c(C(=O)NCc2ccccc2)c2ccccc21
InChIKey: WQRADLHSHDAHEX-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 590.77, ALogP 7.33, HBA 6, HBD 2, PSA 68.06, QED 0.17
Compound (SMILES): CN(C)CCNC(=O)c1c(SSc2c(C(=O)NCCN(C)C)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: ASAVPQOOHXZTPY-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 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 552.77, ALogP 4.05, HBA 8, HBD 2, PSA 74.54, QED 0.27
Compound (SMILES): CCOc1c(CNCCCNc2cc(O)c3ccccc3n2)cc(Br)cc1SC
InChIKey: NCUNWSAIEXYEDQ-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 476.44, ALogP 5.42, HBA 6, HBD 3, PSA 66.41, QED 0.27
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: GRGSMUKGFWZWOG-OUKQBFOZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human Phosphodiesterase 5
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 472.52, ALogP 4.57, HBA 6, HBD 1, PSA 88.96, QED 0.47
Compound (SMILES): O=C(CCc1ccccc1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: XLEJEDIZKJRBMJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human Phosphodiesterase 5
Measurement: Ki = 4.53 nM (pChEMBL 8.34000015258789)
Descriptors: MW 438.48, ALogP 4.73, HBA 5, HBD 1, PSA 71.89, QED 0.5
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)C1CCC1
InChIKey: PBODOLPKDOKHOV-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 273.35, ALogP 1.37, HBA 4, HBD 1, PSA 74.68, QED 0.79
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2C(=O)c2cccc(-c3nn[nH]n3)c2)c1
InChIKey: GHEPQWYZEHGRBP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor, type 1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 476.54, ALogP 4.48, HBA 8, HBD 1, PSA 107.17, QED 0.39
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4cccc5ccccc45)CC3)cc12
InChIKey: FYCXANKHKYEXTR-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 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 428.54, ALogP 3.55, HBA 4, HBD 2, PSA 74.59, QED 0.49
Compound (SMILES): CCOc1c(C)cc(Cl)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: MBDFTCKTXLUZRF-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 399.92, ALogP 4.89, HBA 5, HBD 3, PSA 66.41, QED 0.45
Compound (SMILES): CCOc1c(I)cc(OC)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: AFPDWMDEFWFAIL-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 507.37, ALogP 4.54, HBA 6, HBD 3, PSA 75.64, QED 0.28
Compound (SMILES): CCOC(=O)c1cc(I)c(OCC)c(CNCCCNc2cc(O)c3ccccc3n2)c1
InChIKey: UANHSJIFRCXLKV-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 549.41, ALogP 4.71, HBA 7, HBD 3, PSA 92.71, QED 0.18
Compound (SMILES): O=C(NCCCNc1cc(O)c2ccccc2n1)c1ccc(Cl)c(Cl)c1
InChIKey: OGMMLIFCZAGCMA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 390.27, ALogP 4.48, HBA 4, HBD 3, PSA 74.25, QED 0.54
Compound (SMILES): Oc1cc(NCCCOCc2ccc(Cl)c(Cl)c2)nc2ccccc12
InChIKey: WVAUICRHRWDZQF-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 377.27, ALogP 5.27, HBA 4, HBD 2, PSA 54.38, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccccc1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: XPIKKLVXXAZVGN-JLHYYAGUSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human Phosphodiesterase 5
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 436.47, ALogP 4.81, HBA 5, HBD 1, PSA 71.89, QED 0.47
Compound (SMILES): Oc1cc(NCCCSCc2ccc(Cl)c(Cl)c2)nc2ccccc12
InChIKey: LDIBZROWMVCDLE-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 393.34, ALogP 5.98, HBA 4, HBD 2, PSA 45.15, QED 0.48
Compound (SMILES): O=C(Nc1cc(-c2ccc(Cl)cc2)n[nH]1)c1cccc2ccccc12
InChIKey: LNUVENRLEIHWMA-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 347.81, ALogP 5.14, HBA 2, HBD 2, PSA 57.78, QED 0.54
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)(O)O
InChIKey: PZPHIQQEQWCEGG-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 = 190.8 nM (pChEMBL 6.71999979019165)
Descriptors: MW 427.52, ALogP 5.36, HBA 3, HBD 3, PSA 95.86, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1
InChIKey: OLJMSXRNFOUYJF-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 561.57, ALogP 3.14, HBA 6, HBD 5, PSA 177.28, QED 0.25
Compound (SMILES): Cc1c(SSc2c(C)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: LFPNZTJLTAKKLM-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 352.53, ALogP 6.09, HBA 4, HBD 0, PSA 9.86, QED 0.41
Compound (SMILES): Cn1c(SSc2c(C(=O)c3ccco3)c3ccccc3n2C)c(C(=O)c2ccco2)c2ccccc21
InChIKey: VBVPZSVKUYZRHE-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 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 512.61, ALogP 7.12, HBA 8, HBD 0, PSA 70.28, QED 0.17
Compound (SMILES): C[C@@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O
InChIKey: LZFZMUMEGBBDTC-LRVUVFPRSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.4, ALogP 1.13, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): Cc1ccc(-c2cc(NC(=O)C3Cc4ccccc4C3)[nH]n2)cc1
InChIKey: JIXIGSQBNJKHBP-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 317.39, ALogP 3.74, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCCO
InChIKey: RLJLCJZUZZVRKX-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 = 497.4 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.6, ALogP 6.02, HBA 2, HBD 2, PSA 49.33, QED 0.23
Compound (SMILES): CC#Cc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: AIFHDJKXLWJZQA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of 3[H] WIN-35 428 binding to Dopamine transporter (DAT)
Measurement: IC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 423.6, ALogP 6.47, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): C=C(CC[C@]1(C(N)=O)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](COC(C)=O)(C(=O)O)O1)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: CLZXIGAYWXBXMP-BQOAOJAZSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory concentration against squalene synthase from male rat liver microsomes
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 595.55, ALogP 0.02, HBA 11, HBD 5, PSA 246.28, QED 0.14
Compound (SMILES): C=Cc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: HWRVHTODBCXJNV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of 3[H] WIN-35 428 binding to Dopamine transporter (DAT)
Measurement: IC50 = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 411.59, ALogP 6.74, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2CN1C(=O)/C=C/c1ccc(Br)cc1
InChIKey: PJGGYWJWWIBTBH-XMGLVOBQSA-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 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 813.05, ALogP 7.6, HBA 3, HBD 1, PSA 66.84, QED 0.21
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2CN1C(=O)/C=C/c1cc(Cl)cc(Cl)c1
InChIKey: WCCQQKNNQWOTAO-FPCYGPBVSA-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 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 803.05, ALogP 8.14, HBA 3, HBD 1, PSA 66.84, QED 0.2
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)(C)CO
InChIKey: BJEGAFQVEFFEEW-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Tested for binding affinity to Cannabinoid receptor 1
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 375.6, ALogP 6.02, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): CCOc1c(C)cc(I)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: BUKCLODEJXBPTD-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 491.37, ALogP 4.84, HBA 5, HBD 3, PSA 66.41, QED 0.3
Compound (SMILES): CCOc1c(C)cc(Br)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: OVUDXTNLEILHLP-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 444.37, ALogP 5, HBA 5, HBD 3, PSA 66.41, QED 0.41
Compound (SMILES): O=C(NCc1ccccc1)c1c(SSc2[nH]c3ccccc3c2C(=O)NCc2ccccc2)[nH]c2ccccc12
InChIKey: MEEMAUXWQOCKLA-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 562.72, ALogP 7.31, HBA 4, HBD 4, PSA 89.78, QED 0.14
Compound (SMILES): CCOc1cc(Br)c(OCC)c(CNCCCNc2cc(O)c3ccccc3n2)c1
InChIKey: CYCOLAMOTXQTFG-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 474.4, ALogP 5.09, HBA 6, HBD 3, PSA 75.64, QED 0.34
Compound (SMILES): CCOc1c(Br)cc(OC)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: CPZVHZXSRMWVPC-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 460.37, ALogP 4.7, HBA 6, HBD 3, PSA 75.64, QED 0.38
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC(C)C
InChIKey: HKYAUSBRNXNKIW-GKFVBPDJSA-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 = 575.1 nM (pChEMBL 6.239999771118164)
Descriptors: MW 373.63, ALogP 7.29, HBA 1, HBD 1, PSA 29.1, QED 0.21
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)(C)CC
InChIKey: LWMKFJMMWYARBR-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 373.63, ALogP 7.44, HBA 1, HBD 1, PSA 29.1, QED 0.22
Compound (SMILES): Cn1c(SSc2c(C(=O)c3ccccc3)c3ccccc3n2C)c(C(=O)c2ccccc2)c2ccccc21
InChIKey: AIADCOSLXNLQSJ-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 532.69, ALogP 7.93, HBA 6, HBD 0, PSA 44, QED 0.15
Compound (SMILES): CN(C)C(=O)c1c(SSc2c(C(=O)N(C)C)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: IBCFESZMYOEIBK-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 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 466.63, ALogP 4.87, HBA 6, HBD 0, PSA 50.48, QED 0.39
Compound (SMILES): CC(C)n1cc2c3c(cccc31)C1=C[C@@H](COC(=O)C3CCC3)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIKey: KMCVABPXLJCKKZ-QLVLDIANSA-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 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 378.52, ALogP 4.44, HBA 4, HBD 0, PSA 34.47, QED 0.74
Compound (SMILES): O=C(COc1c(I)cc2c(c1I)CN(C(=O)/C=C/c1ccc(Cl)cc1Cl)[C@H](C(=O)O)C2)OCc1ccccc1
InChIKey: SYUQKZMACREGQJ-WCYCAPIHSA-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 792.19, ALogP 6.38, HBA 5, HBD 1, PSA 93.14, QED 0.16
Compound (SMILES): C=C(C)c1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: CBTZWAGMSGXAIF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of 3[H] WIN-35 428 binding to Dopamine transporter (DAT)
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 425.62, ALogP 7.13, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): Oc1nccn1CC1(c2ccc(OC(F)F)c(OC3CCCC3)c2)CC1
InChIKey: MIWHWBZDGOPRTH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 364.39, ALogP 4.24, HBA 5, HBD 1, PSA 56.51, QED 0.8
Compound (SMILES): CSCCCN(CC(=O)O)C(=O)C(C)CS
InChIKey: BRFHDYHPVSODIF-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 265.4, ALogP 1.22, HBA 4, HBD 2, PSA 57.61, QED 0.51
Compound (SMILES): CCN(CC(=O)O)C(=O)C(C)CS
InChIKey: NEFQJOOROFDSGD-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 205.28, ALogP 0.49, HBA 3, HBD 2, PSA 57.61, QED 0.64
Compound (SMILES): CC(C)c1ccc(Cn2cc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)c3ccccc32)cc1
InChIKey: RHZJNOIZPZRNTK-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 445.95, ALogP 5.94, HBA 4, HBD 2, PSA 66.62, QED 0.28
Compound (SMILES): Cc1c(/C=N/NC(=O)c2ccc(O)c(Cl)c2)ccc(OCc2ccc(C(C)C)cc2)c1C
InChIKey: ASGOMALKAXVFRD-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 450.97, ALogP 6.13, HBA 4, HBD 2, PSA 70.92, QED 0.34
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(C(=O)O)c1OCc1ccc(C(C)C)cc1
InChIKey: WYPZPJWONFCHFD-XODNFHPESA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 496.95, ALogP 5.22, HBA 6, HBD 3, PSA 117.45, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(SSc3[nH]c4ccccc4c3S(=O)(=O)c3ccc(C)cc3)[nH]c3ccccc23)cc1
InChIKey: DNWMFSJFDUXLDC-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 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 604.8, ALogP 7.73, HBA 6, HBD 2, PSA 99.86, QED 0.18
Compound (SMILES): CC(C)n1cc2c3c(cccc31)C1=C[C@@H](COC(=O)C3CCCC3)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIKey: CPJFBHABDWMHPJ-OXNXFYCISA-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 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 392.54, ALogP 4.83, HBA 4, HBD 0, PSA 34.47, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1)Oc1cccc2cccnc12
InChIKey: PBDIJXYBHFECQC-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2122 nM (pChEMBL 5.670000076293945)
Descriptors: MW 264.28, ALogP 3.85, HBA 3, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): COc1ccc(C2(Cn3ccnc3O)CC2)cc1OC1CCCC1
InChIKey: QRXNFMNALVKMSM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 328.41, ALogP 3.65, HBA 5, HBD 1, PSA 56.51, QED 0.88
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)C1CCC1
InChIKey: HAHASCMUEWBAFT-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 231.32, ALogP 1.02, HBA 3, HBD 2, PSA 57.61, QED 0.69
Compound (SMILES): C=C(CC[C@]1(C(N)=O)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](COC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)(C(=O)O)O1)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: TWYYFYNJOJGNFP-CUXYNZQBSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory concentration against squalene synthase from male rat liver microsomes
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 705.75, ALogP 2.63, HBA 11, HBD 5, PSA 246.28, QED 0.08
Compound (SMILES): CC/C=C/C/C=C\C/C=C\C/C=C\C/C=C\C/C=C/CCC(=O)NCCO
InChIKey: GEEHOLRSGZPBSM-FJOPGZJJSA-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 = 324.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 371.57, ALogP 5.57, HBA 2, HBD 2, PSA 49.33, QED 0.35
Compound (SMILES): CC/C=C/C/C=C\C/C=C\C/C=C\C/C=C/CCCC(=O)NCCO
InChIKey: OVKKNJPJQKTXIT-AZHODBKJSA-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 = 162.3 nM (pChEMBL 6.789999961853027)
Descriptors: MW 345.53, ALogP 5.02, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): Oc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: NCUBJFKKBSKXFS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of 3[H] WIN-35 428 binding to Dopamine transporter (DAT)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 401.55, ALogP 5.8, HBA 3, HBD 1, PSA 32.7, QED 0.52
Compound (SMILES): C=CCOc1c(Cl)cc(Cl)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: AEQYLFBWYJQSDJ-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 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 432.35, ALogP 5.4, HBA 5, HBD 3, PSA 66.41, QED 0.3
Compound (SMILES): Oc1cc(NCCCNCc2cc(Cl)cc(Cl)c2Cl)nc2ccccc12
InChIKey: MMAGWELXAPFKOD-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 410.73, ALogP 5.49, HBA 4, HBD 3, PSA 57.18, QED 0.36
Compound (SMILES): Oc1cc(NCCCNCc2cc(I)cc(I)c2)nc2ccccc12
InChIKey: SVTNHQPASYOZIH-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 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 559.19, ALogP 4.74, HBA 4, HBD 3, PSA 57.18, QED 0.29
Compound (SMILES): CN1C[C@H](COC(=O)C2CC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)/C=C\C(=O)O
InChIKey: HURSGIGWHMKRDT-QUQKATCLSA-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 322.41, ALogP 2.99, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): CC(C)n1cc2c3c(cccc31)C1=C[C@@H](COC(=O)C3CCCCC3)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIKey: AEPOKJXPUGAPME-MJWGMBJQSA-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 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 406.57, ALogP 5.22, HBA 4, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): CC(C)n1cc2c3c(cccc31)[C@H]1C=C(COC(=O)C3CCCCCC3)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIKey: IJRLVWYTQDRPBT-UINYJSNGSA-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 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 420.6, ALogP 5.62, HBA 4, HBD 0, PSA 34.47, QED 0.37
Compound (SMILES): Oc1cc(NCCCNC2CCOc3c(Cl)cc(I)cc32)nc2ccccc12
InChIKey: ZMEOOFNSEGBFRE-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 509.78, ALogP 5.11, HBA 5, HBD 3, PSA 66.41, QED 0.32
Compound (SMILES): O=c1cc(NCCCNC2CCOc3c(Br)cc(Br)cc32)[nH]c2ccccc12
InChIKey: NTPXQYNTBSMLKA-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 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 507.23, ALogP 4.97, HBA 4, HBD 3, PSA 66.15, QED 0.41
Compound (SMILES): Oc1cc(NCCCNC2CCNc3c(Cl)cc(Cl)cc32)nc2ccccc12
InChIKey: FCPSJCDPYVIQGC-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 417.34, ALogP 5.2, HBA 5, HBD 4, PSA 69.21, QED 0.42
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2c(SSc3c(C(=O)Nc4ccc(C(=O)OC)cc4)c4ccccc4n3C)n(C)c3ccccc23)cc1
InChIKey: AUBACICQQGUNEF-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 678.79, ALogP 7.55, HBA 10, HBD 2, PSA 120.66, QED 0.12
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2Cl)cc(OC)c1OCc1ccc(C(C)C)cc1
InChIKey: IUVQXLGGNQXGSU-VFLNYLIXSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 517.41, ALogP 6.18, HBA 6, HBD 2, PSA 89.38, QED 0.26
Compound (SMILES): COc1cc(Cc2c(-c3ccc(OCCN4CCCC4)nc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIKey: NDHOVFBCDTWFEE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 543.73, ALogP 6.34, HBA 7, HBD 1, PSA 58.06, QED 0.25
Compound (SMILES): COc1ccc(C(O)Cn2ccnc2O)cc1OC1Cc2ccccc2C1
InChIKey: RWRZJJIRVFJYTH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.42, ALogP 2.88, HBA 6, HBD 2, PSA 76.74, QED 0.7
Compound (SMILES): CCOc1c(Cl)cc(Cl)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: DAGHEUBRDHWQIF-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.34, ALogP 5.24, HBA 5, HBD 3, PSA 66.41, QED 0.41
Compound (SMILES): O=c1cc(NCCCNC2CCOc3c(I)cc(Cl)cc32)[nH]c2ccccc12
InChIKey: ILZKSAPJCKJDGI-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 509.78, ALogP 4.7, HBA 4, HBD 3, PSA 66.15, QED 0.33
Compound (SMILES): CC(=O)Nc1cccc2c(S(=O)(=O)Nc3noc(C)c3C)cccc12
InChIKey: MYPMATSTUPRQRI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 359.41, ALogP 3.2, HBA 5, HBD 2, PSA 101.3, QED 0.74
Compound (SMILES): CC(C)n1cc2c3c(cccc31)[C@H]1C[C@@H](COC(=O)C3CC3)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIKey: SLXAPSHHTVCAKU-XWDXROCLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Effectiveness of compound in blocking 5-hydroxytryptamine 2A receptor-mediated contractions of rat tail artery
Measurement: Kd = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 366.51, ALogP 4.14, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2c(SSc3c(C(=O)Nc4cccc(C(=O)OC)c4)c4ccccc4n3C)n(C)c3ccccc23)c1
InChIKey: WBFMGVCSGKMMGU-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 678.79, ALogP 7.55, HBA 10, HBD 2, PSA 120.66, QED 0.12
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1c(SSc2c(C(=O)Nc3ccccc3C(=O)OC)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: DJDVGDHKIAWWIB-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 678.79, ALogP 7.55, HBA 10, HBD 2, PSA 120.66, QED 0.12
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3n2C)c(C(=O)Nc2ccc(C(=O)O)cc2)c2ccccc21
InChIKey: MYCLDFWRYQGXQK-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 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 650.74, ALogP 7.37, HBA 8, HBD 4, PSA 142.66, QED 0.12
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)cc2)cc(OC)c1OCc1ccc(C(C)C)cc1
InChIKey: BGYAXBYYDSKEBD-JFLMPSFJSA-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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 448.52, ALogP 4.88, HBA 6, HBD 2, PSA 89.38, QED 0.36
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3cccc(C(=O)O)c3)c3ccccc3n2C)c(C(=O)Nc2cccc(C(=O)O)c2)c2ccccc21
InChIKey: JPAWWDLYFWRPSM-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 650.74, ALogP 7.37, HBA 8, HBD 4, PSA 142.66, QED 0.12
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3C(=O)O)c3ccccc3n2C)c(C(=O)Nc2ccccc2C(=O)O)c2ccccc21
InChIKey: GPQUWHBSXHDEEV-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 650.74, ALogP 7.37, HBA 8, HBD 4, PSA 142.66, QED 0.12
Compound (SMILES): COc1cc(/C(C)=N/NC(=O)c2ccc(O)c(Cl)c2)cc(OC)c1OCc1ccc(C(C)C)cc1
InChIKey: CRKDIKGTOAHYEO-STBIYBPSSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.99, ALogP 5.92, HBA 6, HBD 2, PSA 89.38, QED 0.28
Compound (SMILES): COC(=O)c1ccc(C(=O)c2c(SSc3c(C(=O)c4ccc(C(=O)OC)cc4)c4ccccc4n3C)n(C)c3ccccc23)cc1
InChIKey: QVVWIAHPRDHWQD-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 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 648.76, ALogP 7.5, HBA 10, HBD 0, PSA 96.6, QED 0.09
Compound (SMILES): Cn1c(SSc2c(C(=O)c3ccc(C(=O)O)cc3)c3ccccc3n2C)c(C(=O)c2ccc(C(=O)O)cc2)c2ccccc21
InChIKey: GGISTQYRESWHKH-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 620.71, ALogP 7.33, HBA 8, HBD 2, PSA 118.6, QED 0.13
Compound (SMILES): Cn1c(SSc2c(C#N)c3ccccc3n2C)c(C#N)c2ccccc21
InChIKey: XGICLWOZJLZMIG-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 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 374.49, ALogP 5.21, HBA 6, HBD 0, PSA 57.44, QED 0.46
Compound (SMILES): CC(C)C(NC(=O)CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)C(F)(F)F
InChIKey: FVTMMXGQLWOOKX-XIJSCUBXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 737.2, ALogP 4.51, HBA 7, HBD 3, PSA 158.82, QED 0.22
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c([N+](=O)[O-])c2)cc(OC)c1OCc1ccc(C(C)C)cc1
InChIKey: RQGINDWJDGDQGD-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.52, ALogP 4.78, HBA 8, HBD 2, PSA 132.52, QED 0.24
Compound (SMILES): CC(C)n1cc2c3c(cccc31)[C@H]1C[C@@H](COC(=O)C3CCCCC3)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIKey: GXIZEDUATFDTDF-PNEQYSRRSA-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 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 408.59, ALogP 5.31, HBA 4, HBD 0, PSA 34.47, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: HVSUPPZVIPTMEM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2L receptor expressed in HEK293T cells coexpressing Gi subunit assessed as inhibition of isoproterenol-stimulated cAMP production by luminescence assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 409.53, ALogP 3.56, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)C(=O)NC(C)C
InChIKey: NZNLIWSEVRUPQF-SNPVRQPZSA-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 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 359.6, ALogP 6.9, HBA 1, HBD 1, PSA 29.1, QED 0.25
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)C(=O)NCCO
InChIKey: POPPPMLPRVFFPI-ZKWNWVNESA-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 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 361.57, ALogP 5.49, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): CC(C)n1cc2c3c(cccc31)[C@H]1C[C@@H](COC(=O)C3CCCCCC3)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIKey: AWEUWRALSRNZMY-SUWNJOTHSA-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 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 422.61, ALogP 5.7, HBA 4, HBD 0, PSA 34.47, QED 0.47
Compound (SMILES): O=C(CCCc1ccccc1)Nc1cc(-c2ccc(Cl)cc2)n[nH]1
InChIKey: JYRLSRCKUJIZJN-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 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 339.83, ALogP 4.69, HBA 2, HBD 2, PSA 57.78, QED 0.68
Compound (SMILES): CN(Cc1ccccc1)C(=O)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: ULFBYLWJDCVFRO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human Phosphodiesterase 5
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.5, ALogP 4.83, HBA 5, HBD 1, PSA 75.13, QED 0.48
Compound (SMILES): CCOC(=O)N1CCC(N(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)C(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)CC1
InChIKey: QSZWXTATIAPGTB-CGAIIQECSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 614.66, ALogP 3.66, HBA 7, HBD 2, PSA 134.35, QED 0.37
Compound (SMILES): CC(C)C(NC(=O)CN(C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C1CCCCCCC1)C(=O)C(F)(F)F
InChIKey: GXDFZMPHZIQPQT-ZSXSBBPPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 757.27, ALogP 5.43, HBA 7, HBD 3, PSA 158.82, QED 0.25
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: YDAHPXSXJZMUPN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of Angiotensin II receptor, type 1
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 614.77, ALogP 6.96, HBA 6, HBD 1, PSA 93.95, QED 0.19
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c(F)c2)cc(OC)c1OCc1ccc(C(C)C)cc1
InChIKey: CEMWFAKZKSWOAF-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 466.51, ALogP 5.01, HBA 6, HBD 2, PSA 89.38, QED 0.34
Compound (SMILES): CN1CC(COC(=O)C2CCCCCC2)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)/C=C\C(=O)O
InChIKey: JPQYCTZIZPZIIE-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 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 378.52, ALogP 4.56, HBA 3, HBD 1, PSA 45.33, QED 0.48
Compound (SMILES): CO[C@H]1CC[C@H](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-OHRLZUCGSA-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 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 436.6, ALogP 4.85, HBA 5, HBD 0, PSA 43.7, QED 0.5
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)C(=O)NCCC
InChIKey: SVGIWYPVOLFGAQ-SNPVRQPZSA-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 359.6, ALogP 6.9, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): Cc1onc(NS(=O)(=O)c2ccc(N)cc2)c1Br
InChIKey: YKCSQWGFBLBGKI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 332.18, ALogP 2.13, HBA 5, HBD 2, PSA 98.22, QED 0.84
Compound (SMILES): CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)/C=C\C(=O)O
InChIKey: WMIYVSOQCKVWIC-IXEOUIACSA-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 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 254.33, ALogP 2.03, HBA 2, HBD 2, PSA 39.26, QED 0.82
Compound (SMILES): CC(C)c1ccc(COc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)cc2)cc1
InChIKey: GJZDCEHKQKJDGA-VULFUBBASA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 422.91, ALogP 5.51, HBA 4, HBD 2, PSA 70.92, QED 0.39
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c(N)c2)cc(OC)c1OCc1ccc(C(C)C)cc1
InChIKey: ZURYLTOYAKOUDW-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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 463.53, ALogP 4.46, HBA 7, HBD 3, PSA 115.4, QED 0.19
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccncc3)c3ccccc3n2C)c(C(=O)Nc2ccncc2)c2ccccc21
InChIKey: GNJOCRJRIWUHFS-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): O=C(NCc1ccccc1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: DEEZRURXLJCASJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human Phosphodiesterase 5
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 439.47, ALogP 4.48, HBA 5, HBD 2, PSA 83.92, QED 0.49
Compound (SMILES): Oc1cc(NCCCNCc2cccc(Cl)c2Cl)nc2ccccc12
InChIKey: YNDWMKLPLBGSGK-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 376.29, ALogP 4.84, HBA 4, HBD 3, PSA 57.18, QED 0.52
Compound (SMILES): Oc1cc(NCCCNCc2cc(Br)cc(Br)c2)nc2ccccc12
InChIKey: PDHVQCVGBAIYEA-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 465.19, ALogP 5.06, HBA 4, HBD 3, PSA 57.18, QED 0.43
Compound (SMILES): CCNc1c(Br)cc(Br)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: RWRQUENFZNKCHJ-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 508.26, ALogP 5.49, HBA 5, HBD 4, PSA 69.21, QED 0.29
Compound (SMILES): CNc1c(Br)cc(Br)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: DFEBWYHASYPBQC-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 494.23, ALogP 5.1, HBA 5, HBD 4, PSA 69.21, QED 0.33
Compound (SMILES): Oc1cc(NCCCNCc2cc(Cl)cc(Cl)c2)nc2ccccc12
InChIKey: DOYVWGPTNKAQGR-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 8.520000457763672)
Descriptors: MW 376.29, ALogP 4.84, HBA 4, HBD 3, PSA 57.18, QED 0.52
Compound (SMILES): CC(C)n1cc2c3c(cccc31)[C@H]1C=C(COC(=O)C3CCCCC3)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIKey: XKQRUUCFQMTPAY-YVQWFIRMSA-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 406.57, ALogP 5.23, HBA 4, HBD 0, PSA 34.47, QED 0.52