lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VSDLSICGFMFZRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human cloned 5HT1A receptor by competitive binding experiment
Measurement: Ki = 1723 nM (pChEMBL 5.760000228881836)
Descriptors: MW 430.48, ALogP 4.09, HBA 6, HBD 0, PSA 81.91, QED 0.32
Compound (SMILES): COc1ccc(CCN2CCC(C(=O)c3cccc(OCCF)c3OC)CC2)cc1
InChIKey: GWHHZSAHAOWCRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human cloned 5HT1A receptor by competitive binding experiment
Measurement: Ki = 991 nM (pChEMBL 6)
Descriptors: MW 415.51, ALogP 4.19, HBA 5, HBD 0, PSA 48, QED 0.54
Compound (SMILES): COc1ccc2c(C3=C(c4cn(C)c5cc(Cl)c(F)cc45)C(=O)NC3=O)coc2c1
InChIKey: TZOVFWWQIHHPAB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 424.82, ALogP 4.29, HBA 5, HBD 1, PSA 73.47, QED 0.5
Compound (SMILES): Cn1cc(C2=C(c3coc4cc(OCC5CC5)ccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21
InChIKey: PSPCPBAGSCATKY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 464.88, ALogP 5.07, HBA 5, HBD 1, PSA 73.47, QED 0.42
Compound (SMILES): Cn1cc(C2=C(c3coc4cc(OCC5CCC5)ccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21
InChIKey: VKPPTAXYVANNFK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 478.91, ALogP 5.46, HBA 5, HBD 1, PSA 73.47, QED 0.39
Compound (SMILES): COc1cccc2c(C3=C(c4cn(C)c5cc(Cl)c(F)cc45)C(=O)NC3=O)coc12
InChIKey: IATKMBHPUAENLP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 424.82, ALogP 4.29, HBA 5, HBD 1, PSA 73.47, QED 0.5
Compound (SMILES): COC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIKey: LSAVDSMWTYAIPK-LJLILKBBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase N after 30 mins by UV-VIS spectrophotometry
Measurement: IC50 = 50400 nM (pChEMBL 4.300000190734863)
Descriptors: MW 408.41, ALogP 0.36, HBA 7, HBD 3, PSA 140.26, QED 0.35
Compound (SMILES): COC(=O)C(C)NC(=O)[C@H](CCC(=O)O)NC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIKey: OQRMZSLHTNQGLS-DDQVESBOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase N after 30 mins by UV-VIS spectrophotometry
Measurement: IC50 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 422.43, ALogP 0.74, HBA 7, HBD 3, PSA 140.26, QED 0.35
Compound (SMILES): COC(=O)C(NC(=O)[C@H](CCC(=O)O)NC(=O)/C=C/c1ccc(OC)c(OC)c1)C(C)C
InChIKey: OYGDFGMYQAEBEV-FCFXZMEESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase N after 30 mins by UV-VIS spectrophotometry
Measurement: IC50 = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 450.49, ALogP 1.38, HBA 7, HBD 3, PSA 140.26, QED 0.32
Compound (SMILES): COC(=O)CC(NC(=O)[C@H](CCC(=O)O)NC(=O)/C=C/c1ccc(OC)c(OC)c1)C(=O)OC
InChIKey: RDANSEYYLHZNAT-JODIQZLPSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase N after 30 mins by UV-VIS spectrophotometry
Measurement: IC50 = 60500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 480.47, ALogP 0.29, HBA 9, HBD 3, PSA 166.56, QED 0.26
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOc3ccccc3)(CC1)CC2.[Br-]
InChIKey: GXSUPSQXDPKCBP-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 414.57, ALogP 5, HBA 2, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): NCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.[Br-]
InChIKey: PTQLWOGBUZTLRW-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 337.49, ALogP 2.88, HBA 2, HBD 2, PSA 46.25, QED 0.82
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCOc3ccccc3)(CC1)CC2.[Br-]
InChIKey: MVYUVZORWYSLPK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor expressed in CHO cells coexpressing Gqi5 by scintillation proximity assay
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 428.6, ALogP 5.39, HBA 2, HBD 1, PSA 29.46, QED 0.38
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCOC3)ncnc21
InChIKey: XFBWHONCPLPUJK-OFGIKRIPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 447.49, ALogP 1.58, HBA 10, HBD 3, PSA 114.55, QED 0.48
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CC4CCC3C4)ncnc21
InChIKey: CYNWVQQNSGCUDM-JCGITXMQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4.09 nM (pChEMBL 8.390000343322754)
Descriptors: MW 375.43, ALogP 0.43, HBA 9, HBD 4, PSA 125.55, QED 0.61
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CC4CCC3C4)nc(Cl)nc21
InChIKey: RCXQAUDRRQGKAP-JJSDLRPOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 6.96 nM (pChEMBL 8.15999984741211)
Descriptors: MW 409.87, ALogP 1.08, HBA 9, HBD 4, PSA 125.55, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC5CCC4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YKPCEENRZZBDMC-STHLEMNDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membranes
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 361.4, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC5CCC4C5)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: AEOCPQUDPJKEQV-NNBIHLJJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 395.85, ALogP 0.69, HBA 9, HBD 4, PSA 125.55, QED 0.56
Compound (SMILES): O=C1NC(=O)c2ccc(Br)cc2/C1=C/NCc1cc[nH]c(=O)c1
InChIKey: KNLWYIRZXSLIMT-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 374.19, ALogP 1.54, HBA 4, HBD 3, PSA 91.06, QED 0.56
Compound (SMILES): O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccn(-c2ccccc2)c(=O)c1
InChIKey: XZALDXWNIBEFGZ-UYRXBGFRSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 497.29, ALogP 2.84, HBA 5, HBD 2, PSA 80.2, QED 0.33
Compound (SMILES): O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccn(-c2ccoc2)c(=O)c1
InChIKey: WYFUXDSMNLVNEA-YVLHZVERSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 487.25, ALogP 2.44, HBA 6, HBD 2, PSA 93.34, QED 0.34
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C3CC3)cc(C(F)(F)F)c2)CC1
InChIKey: KQQFZBCNXJHGCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 506.47, ALogP 4.75, HBA 3, HBD 0, PSA 57.69, QED 0.56
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(O)cc(C(F)(F)F)c2)CC1
InChIKey: JVZHJIRJEYAROV-RBUKOAKNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 522.47, ALogP 4.07, HBA 4, HBD 1, PSA 77.92, QED 0.61
Compound (SMILES): COc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: XCUBCBQJYZWYPN-VQTJNVASSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 536.49, ALogP 4.37, HBA 4, HBD 0, PSA 66.92, QED 0.53
Compound (SMILES): CC(C)Oc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: ZJBPZPYUENLJHQ-FCHUYYIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 564.55, ALogP 5.15, HBA 4, HBD 0, PSA 66.92, QED 0.46
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-FQEVSTJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L834R mutant expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)Nc1cccc(F)c1
InChIKey: PQYPEDVVMDASRR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.35, ALogP 3.83, HBA 4, HBD 4, PSA 111.9, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)Nc1cc(F)cc(N2CCOCC2)c1
InChIKey: SBEJXTFJZMWMFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 464.46, ALogP 3.66, HBA 6, HBD 4, PSA 124.37, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: UITKWEPMTYDTTM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 514.46, ALogP 4.54, HBA 6, HBD 4, PSA 124.37, QED 0.31
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c21
InChIKey: YOBKRSJXFGBLCQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 477.83, ALogP 5.37, HBA 5, HBD 3, PSA 101.04, QED 0.37
Compound (SMILES): Cc1ccc(NC(=S)Nc2ccc(C)c([N+](=O)[O-])c2)cc1Cl
InChIKey: UVCVHWXKFNFLOI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by intrinsic tryptophan fluorescence titration assay
Measurement: Kd = 88900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 335.82, ALogP 4.67, HBA 3, HBD 2, PSA 67.2, QED 0.48
Compound (SMILES): COc1ccc(NC(=S)Nc2ccc3c(c2)C(=O)OC3)cc1
InChIKey: ZMLXCGAZYCAXJC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Homo sapiens (human) cyclophilin A PPIase activity expressed in Escherichia coli BL21(DE3) using Suc-AAPF-pNA as substrate measured after 6 secs for 20 secs by spectrophotometric analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 314.37, ALogP 3.17, HBA 4, HBD 2, PSA 59.59, QED 0.67
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: RISGRIALVAHWGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells by liquid scintillation analyser
Measurement: Ki = 1987 nM (pChEMBL 5.699999809265137)
Descriptors: MW 401.48, ALogP 3.56, HBA 4, HBD 1, PSA 59, QED 0.73
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccccc2)CC1
InChIKey: URDKULLWSBXHPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells by liquid scintillation analyser
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 387.5, ALogP 4.03, HBA 4, HBD 1, PSA 41.93, QED 0.71
Compound (SMILES): COc1c(O)cccc1C(O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: DVDGOKMQDYFKFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells by liquid scintillation analyser
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 359.44, ALogP 3.53, HBA 4, HBD 2, PSA 52.93, QED 0.83
Compound (SMILES): COc1cccc(C(O)C2CCN(Cc3ccc(F)cc3)CC2)c1OC
InChIKey: ACARRFRVNJRYJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells by liquid scintillation analyser
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.44, ALogP 3.79, HBA 4, HBD 1, PSA 41.93, QED 0.85
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1
InChIKey: DIPPSSKVWIDVDP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 463.7, ALogP 6.64, HBA 4, HBD 3, PSA 78.79, QED 0.19
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NCCO)c1
InChIKey: LXIZCYKFRPCCJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 421.62, ALogP 5.47, HBA 4, HBD 3, PSA 78.79, QED 0.29
Compound (SMILES): COc1cccc2c(C3=C(c4cn(C)c5cc(-c6ccc(Cl)cc6)c(F)cc45)C(=O)NC3=O)coc12
InChIKey: PLXXMTZYIVKBRP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 500.91, ALogP 5.96, HBA 5, HBD 1, PSA 73.47, QED 0.31
Compound (SMILES): Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21
InChIKey: QKQJCKAXFJBYKJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 421.25, ALogP 4.25, HBA 4, HBD 1, PSA 64.24, QED 0.49
Compound (SMILES): COc1cccc2c(C3=C(c4cn(C)c5ccc(Br)cc45)C(=O)NC3=O)coc12
InChIKey: XNSBIDVYGUYMMI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 451.28, ALogP 4.26, HBA 5, HBD 1, PSA 73.47, QED 0.47
Compound (SMILES): Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(Br)ccc21
InChIKey: GAVPKFXPGFHFSY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 451.28, ALogP 3.75, HBA 5, HBD 2, PSA 84.47, QED 0.47
Compound (SMILES): COC(=O)C(Cc1ccc(F)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIKey: RXEANXJETHDITQ-VDAFUPJJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase N after 30 mins by UV-VIS spectrophotometry
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 516.52, ALogP 2.11, HBA 7, HBD 3, PSA 140.26, QED 0.27
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCCOc3ccccc3)(CC1)CC2.[Br-]
InChIKey: COPKCSVWCOELAC-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 442.62, ALogP 5.78, HBA 2, HBD 1, PSA 29.46, QED 0.34
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-]
InChIKey: PEJHHXHHNGORMP-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 428.6, ALogP 5.14, HBA 2, HBD 1, PSA 29.46, QED 0.4
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(\C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12
InChIKey: JZJVLLYTTWUPBF-CKHXMIEZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP as substrate assessed as reduction in p-nitrophenol release incubated for 30 mins by absorbance based analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.42, ALogP 1.98, HBA 6, HBD 2, PSA 93.06, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)Oc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: KWOUEZYGBKYPPI-FCHUYYIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 606.58, ALogP 5.31, HBA 5, HBD 0, PSA 83.99, QED 0.26
Compound (SMILES): CCC(=O)Oc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: SEZLQOBXSIXLPM-LEWJYISDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 578.53, ALogP 4.68, HBA 5, HBD 0, PSA 83.99, QED 0.28
Compound (SMILES): CN(C)C(=O)Oc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: UJLUJVLJRDVHQO-LEWJYISDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 593.55, ALogP 4.42, HBA 5, HBD 0, PSA 87.23, QED 0.48
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@@H]1CCCN1
InChIKey: MKIWPZCSVGPVQY-KRWDZBQOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 459.91, ALogP 3.88, HBA 7, HBD 3, PSA 97.4, QED 0.44
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cccc(C(C)(C)C)c4)cc3)c21
InChIKey: JGNQOPPOBDRBEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 431.5, ALogP 5, HBA 5, HBD 3, PSA 101.04, QED 0.42
Compound (SMILES): Cn1c(=O)[nH]c2c(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccnc21
InChIKey: MNCDHOPLKWNXCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 477.83, ALogP 5.37, HBA 5, HBD 3, PSA 101.04, QED 0.37
Compound (SMILES): Cn1c(=O)[nH]c2c(Oc3ccc(NC(=O)Nc4cccc(C(C)(C)C)c4)cc3)ccnc21
InChIKey: IAPAAIXZUSADFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 431.5, ALogP 5, HBA 5, HBD 3, PSA 101.04, QED 0.42
Compound (SMILES): Cn1c(=O)[nH]c2c(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)ccnc21
InChIKey: LRLXPNPIOREGIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 461.38, ALogP 4.86, HBA 5, HBD 3, PSA 101.04, QED 0.38
Compound (SMILES): O=C1OCc2ccc(NC(=S)Nc3cccc(F)c3)cc21
InChIKey: IOAUEUOPLGWDPB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Homo sapiens (human) cyclophilin A PPIase activity expressed in Escherichia coli BL21(DE3) using Suc-AAPF-pNA as substrate measured after 6 secs for 20 secs by spectrophotometric analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 302.33, ALogP 3.31, HBA 3, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): COc1cccc(C(O)C2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)c1OC
InChIKey: ODACUDFAGNOKBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells by liquid scintillation analyser
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 400.48, ALogP 3.6, HBA 6, HBD 1, PSA 85.07, QED 0.54
Compound (SMILES): COc1ccc(CCN2CCC(C(O)c3cccc(OC)c3OC)CC2)cc1
InChIKey: ZLCFZMUGZLFBPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells by liquid scintillation analyser
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 385.5, ALogP 3.7, HBA 5, HBD 1, PSA 51.16, QED 0.75
Compound (SMILES): COc1cccc(C(O)C2CCN(CCc3ccc(C)cc3)CC2)c1OC
InChIKey: PTMIUFFWTDLVGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells by liquid scintillation analyser
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 369.51, ALogP 4, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): COc1c(O)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QSNQXCLTDBTOIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells by liquid scintillation analyser
Measurement: Ki = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 357.43, ALogP 3.68, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): COc1c(O)cccc1[C@H](O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: DVDGOKMQDYFKFY-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells by liquid scintillation analyser
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 359.44, ALogP 3.53, HBA 4, HBD 2, PSA 52.93, QED 0.83
Compound (SMILES): CC(C)CCOc1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1
InChIKey: RDQBUHGLOYTUMY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 423.59, ALogP 4.82, HBA 5, HBD 3, PSA 88.02, QED 0.29
Compound (SMILES): CCCCCCCOc1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1
InChIKey: UOAYCAYAPQISGI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 451.65, ALogP 5.74, HBA 5, HBD 3, PSA 88.02, QED 0.21
Compound (SMILES): CCCCOc1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1
InChIKey: YJVCGXRAFBTMDS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 409.57, ALogP 4.57, HBA 5, HBD 3, PSA 88.02, QED 0.31
Compound (SMILES): O=C(CCCCCCCCCCOc1cc(O)cc(O)c1)NCCO
InChIKey: CHKRJVPBJCFFOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 receptor in rat brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.46, ALogP 3.1, HBA 5, HBD 4, PSA 99.02, QED 0.39
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCC(=O)NCCO)c1
InChIKey: HSKLTESOTQDSLW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 477.73, ALogP 7.03, HBA 4, HBD 3, PSA 78.79, QED 0.17
Compound (SMILES): C#CCOc1ccc2c(C3=C(c4cn(C)c5ccc(Br)cc45)C(=O)NC3=O)coc2c1
InChIKey: PKHXAPQWGGXBAD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 475.3, ALogP 4.27, HBA 5, HBD 1, PSA 73.47, QED 0.35
Compound (SMILES): C=CCOc1ccc2c(C3=C(c4cn(C)c5ccc(Br)cc45)C(=O)NC3=O)coc2c1
InChIKey: UVBDQVKFLGGEKU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 477.31, ALogP 4.82, HBA 5, HBD 1, PSA 73.47, QED 0.33
Compound (SMILES): COc1ccc(COc2ccc3c(C4=C(c5cn(C)c6ccc(Br)cc56)C(=O)NC4=O)coc3c2)cc1
InChIKey: WZPUCUQMGABSNO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 557.4, ALogP 5.84, HBA 6, HBD 1, PSA 82.7, QED 0.27
Compound (SMILES): Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc(Cl)ccc21
InChIKey: XAGNSTCBIXPKPO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 394.79, ALogP 4.28, HBA 4, HBD 1, PSA 64.24, QED 0.52
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCCc3ccccc3)(CC1)CC2.[Br-]
InChIKey: TUOUSRXPEXGSJA-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 426.62, ALogP 5.95, HBA 1, HBD 1, PSA 20.23, QED 0.35
Compound (SMILES): COc1cccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)c1.[Br-]
InChIKey: ROCIDKGHPSNBKL-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 458.62, ALogP 5.15, HBA 3, HBD 1, PSA 38.69, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)cc1.[Br-]
InChIKey: COGWXDUNGZOYBW-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 484.7, ALogP 6.44, HBA 2, HBD 1, PSA 29.46, QED 0.29
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: FPOHNWQLNRZRFC-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 349.43, ALogP 3.33, HBA 3, HBD 4, PSA 77.15, QED 0.23
Compound (SMILES): O=C(CCCCCC(=O)NN/C=C/c1cccc(O)c1)NO
InChIKey: KYPVTWADOQDREV-MDZDMXLPSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of Plasmodium falciparum HDAC1 expressed in Drosophila melanogaster S2 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 307.35, ALogP 1.44, HBA 5, HBD 5, PSA 110.69, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)NN/C=C/c1cc(O)ccc1O)NO
InChIKey: MAQOUODYPFRRDP-MDZDMXLPSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of Plasmodium falciparum HDAC1 expressed in Drosophila melanogaster S2 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.38, ALogP 1.54, HBA 6, HBD 6, PSA 130.92, QED 0.17
Compound (SMILES): O=C(CCCCCC(=O)NN/C=C/c1cc2c(cc1Br)OCO2)NO
InChIKey: HXAKCNRDWDSHIL-VOTSOKGWSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of Plasmodium falciparum HDAC1 expressed in Drosophila melanogaster S2 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.26, ALogP 2.23, HBA 6, HBD 4, PSA 108.92, QED 0.28
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(CCO)cc(C(F)(F)F)c2)CC1
InChIKey: NMHBCKSEEDBPJP-LEWJYISDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.52, ALogP 3.9, HBA 4, HBD 1, PSA 77.92, QED 0.55
Compound (SMILES): CC(C)(O)c1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: QJGALWQWUHBBSK-LEWJYISDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 564.55, ALogP 4.59, HBA 4, HBD 1, PSA 77.92, QED 0.54
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)CO)c2)CC1
InChIKey: STLODSLSZTWODE-VQTJNVASSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.5, ALogP 4.44, HBA 4, HBD 1, PSA 77.92, QED 0.51
Compound (SMILES): Cn1c(=O)n(C)c2c(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccnc21
InChIKey: KWWVGZNBKXWGIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 491.86, ALogP 5.38, HBA 6, HBD 2, PSA 90.18, QED 0.4
Compound (SMILES): CCn1c(=O)n(CC)c2c(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccnc21
InChIKey: JTWFJNMCTVMJOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 519.91, ALogP 6.35, HBA 6, HBD 2, PSA 90.18, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Sc2ccnc3[nH]c(=O)[nH]c23)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: ITCXZDQZYZXXAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 463.42, ALogP 5.2, HBA 4, HBD 4, PSA 102.67, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Sc2ccnc3[nH]c(=O)[nH]c23)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: NVRPUKQTLWNDNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 445.43, ALogP 5.07, HBA 4, HBD 4, PSA 102.67, QED 0.35
Compound (SMILES): O=C1c2ccccc2CN1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: FXFDVFQJMPRXPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHOK1 cells
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 363.5, ALogP 3.63, HBA 3, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): Cc1ccc(NC(=S)Nc2ccc3c(c2)C(=O)OC3)cc1Cl
InChIKey: PLIIEBLRLWYQGK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by intrinsic tryptophan fluorescence titration assay
Measurement: Kd = 96600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 332.81, ALogP 4.13, HBA 3, HBD 2, PSA 50.36, QED 0.64
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(F)cc3)cc2)no1
InChIKey: PRFYFORHMSQLNL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of human cyclophilin A at 6 degC
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 406.46, ALogP 3.73, HBA 5, HBD 3, PSA 96.26, QED 0.56
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc(F)c3)cc2)no1
InChIKey: OIQAQOBGGHVKJY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Homo sapiens (human) cyclophilin A PPIase activity expressed in Escherichia coli BL21(DE3) using Suc-AAPF-pNA as substrate measured after 6 secs for 20 secs by spectrophotometric analysis
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 406.46, ALogP 3.73, HBA 5, HBD 3, PSA 96.26, QED 0.56
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc(Cl)c3)cc2)no1
InChIKey: LYDXXLGHMMRJGR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by intrinsic tryptophan fluorescence titration assay
Measurement: Kd = 79600 nM (pChEMBL 4.099999904632568)
Descriptors: MW 422.92, ALogP 4.25, HBA 5, HBD 3, PSA 96.26, QED 0.53
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2)no1
InChIKey: XLOTYWDJMRLPBZ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of human cyclophilin A at 6 degC
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 422.92, ALogP 4.25, HBA 5, HBD 3, PSA 96.26, QED 0.53
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(N)cc2)CC1
InChIKey: CAUYUEPZSQLJNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells by liquid scintillation analyser
Measurement: Ki = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 402.51, ALogP 3.61, HBA 5, HBD 2, PSA 67.95, QED 0.63
Compound (SMILES): Cc1coc2cc(O)ccc2c1=O
InChIKey: FWOKQMRLMJNHPM-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 176.17, ALogP 1.81, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): O=c1c(/C=N/c2ccc(Cl)cc2Cl)coc2ccccc12
InChIKey: AAJJWBIPZMHNLE-UFWORHAWSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase
Measurement: IC50 = 40290 nM (pChEMBL 4.389999866485596)
Descriptors: MW 318.16, ALogP 4.85, HBA 3, HBD 0, PSA 42.57, QED 0.63
Compound (SMILES): O=C(CCCCCCCCCCOc1cc(O)cc(O)c1)NC1CC1
InChIKey: WQZWDSCZSADIMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 receptor in rat brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.47, ALogP 4.27, HBA 4, HBD 3, PSA 78.79, QED 0.46
Compound (SMILES): CCCCOc1cc(O)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: DPQMNRBGHBFVAI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 405.58, ALogP 5.74, HBA 4, HBD 2, PSA 67.79, QED 0.32
Compound (SMILES): CCCCCCCOc1cc(O)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: FWLRKEJQMQYIRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 447.66, ALogP 6.91, HBA 4, HBD 2, PSA 67.79, QED 0.21
Compound (SMILES): CC(C)CCOc1cc(O)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: PHHNXHHVYFIECJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 419.61, ALogP 5.99, HBA 4, HBD 2, PSA 67.79, QED 0.3
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NC2CC2)c1
InChIKey: PVAOGZXUOOHSMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 417.63, ALogP 6.64, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)Cc2ccccc2Cl)CC1
InChIKey: BMOODWZWOWBVJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human 5HT4 isoform E receptor expressed in rat C6 cells by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.39, ALogP 3.56, HBA 6, HBD 2, PSA 93.89, QED 0.44
Compound (SMILES): COc1cccc2c(C3=C(c4cn(C)c5c(Br)cc(Br)cc45)C(=O)NC3=O)coc12
InChIKey: YTEFRILFBBZOCB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 530.17, ALogP 5.03, HBA 5, HBD 1, PSA 73.47, QED 0.38
Compound (SMILES): Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(I)ccc21
InChIKey: WEZGTMJXSVLNML-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 468.25, ALogP 4.1, HBA 4, HBD 1, PSA 64.24, QED 0.36
Compound (SMILES): Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc(I)ccc21
InChIKey: ALGPQGCICJOOHQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 486.24, ALogP 4.24, HBA 4, HBD 1, PSA 64.24, QED 0.34
Compound (SMILES): Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(C#N)ccc21
InChIKey: SIQQQIONXOYGCR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 397.39, ALogP 2.86, HBA 6, HBD 2, PSA 108.26, QED 0.52
Compound (SMILES): Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(C3CC3)ccc21
InChIKey: XJZGBIWHBPHGTM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 382.42, ALogP 4.37, HBA 4, HBD 1, PSA 64.24, QED 0.54
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(F)cc3)(CC1)CC2.[Br-]
InChIKey: QYCWFUYPCMJQHQ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 446.59, ALogP 5.28, HBA 2, HBD 1, PSA 29.46, QED 0.38
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(Cl)cc3)(CC1)CC2.[Br-]
InChIKey: FPAAYJHLZCHQFL-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 463.04, ALogP 5.79, HBA 2, HBD 1, PSA 29.46, QED 0.34
Compound (SMILES): Cc1ccccc1COCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.[Br-]
InChIKey: JJTVLFWIZIXSQE-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 442.62, ALogP 5.45, HBA 2, HBD 1, PSA 29.46, QED 0.37
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(Br)cc3)(CC1)CC2.[Br-]
InChIKey: NEYGAMRQICXESO-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 507.49, ALogP 5.9, HBA 2, HBD 1, PSA 29.46, QED 0.3
Compound (SMILES): O=C(CCCCCCC(=O)NN/C=C/c1c(O)cc(O)cc1O)NO
InChIKey: BOHOOUAOHYWRSI-BQYQJAHWSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of Plasmodium falciparum HDAC1 expressed in Drosophila melanogaster S2 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 353.38, ALogP 1.24, HBA 7, HBD 7, PSA 151.15, QED 0.19
Compound (SMILES): COc1ccc(Br)c(/C=C/NNC(=O)CCCCCC(=O)NO)c1
InChIKey: IUYNTLXWOYMSNH-MDZDMXLPSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of Plasmodium falciparum HDAC1 expressed in Drosophila melanogaster S2 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 400.27, ALogP 2.51, HBA 5, HBD 4, PSA 99.69, QED 0.27
Compound (SMILES): CN(C)c1ccc(/C=C/NNC(=O)CCCCCC(=O)NO)c(O)c1
InChIKey: RCSMLUPKYWMMSO-ZHACJKMWSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of Plasmodium falciparum HDAC1 expressed in Drosophila melanogaster S2 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 350.42, ALogP 1.51, HBA 6, HBD 5, PSA 113.93, QED 0.25
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: YLJRILGAXBHXDZ-GOTSBHOMSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of (S)-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)-6-(2,2,2-trifluoroacetamido)hexanamide processing by 7-amino-4-methylcoumarin release based FLIPR
Measurement: IC50 = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 557.65, ALogP 1.5, HBA 7, HBD 5, PSA 175.71, QED 0.17
Compound (SMILES): O=C(CCCCCC(=O)NN/C=C/c1c(O)ccc2ccccc12)NO
InChIKey: MJRUMFRGCVBFFS-OUKQBFOZSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of Plasmodium falciparum HDAC1 expressed in Drosophila melanogaster S2 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 357.41, ALogP 2.59, HBA 5, HBD 5, PSA 110.69, QED 0.27
Compound (SMILES): COC(=O)C(C)Oc1ccc(O)nn1
InChIKey: HYLUAVHBBUQJHM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 198.18, ALogP 0.12, HBA 6, HBD 1, PSA 81.54, QED 0.69
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C(O)C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: JFLFBSAQNKZEKC-ABZYKWASSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 604.49, ALogP 4.96, HBA 4, HBD 1, PSA 77.92, QED 0.49
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-n3cccn3)cc(C(F)(F)F)c2)CC1
InChIKey: BENPRQDIYAGAMQ-FCHUYYIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.53, ALogP 4.55, HBA 5, HBD 0, PSA 75.51, QED 0.42
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-n3nccn3)cc(C(F)(F)F)c2)CC1
InChIKey: ZOZJJSMOEWIHDQ-LEWJYISDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.52, ALogP 3.94, HBA 6, HBD 0, PSA 88.4, QED 0.43