lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)s1
InChIKey: KBDZMHUBIGWJPD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 30 mins
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 589.35, ALogP 7.06, HBA 8, HBD 0, PSA 74.31, QED 0.22
Compound (SMILES): CNC(=O)c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: JJDRNYKHCUPAGX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.6, ALogP 2.73, HBA 7, HBD 1, PSA 79.18, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: BQJFEWXRGPPWBS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 480.64, ALogP 2.77, HBA 8, HBD 0, PSA 84.22, QED 0.51
Compound (SMILES): CN1CCN(Cc2ccc(C(c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)cc2)CC1
InChIKey: KOIKIOIHIGLQAU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 514.72, ALogP 3.12, HBA 8, HBD 0, PSA 56.56, QED 0.46
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: DVIFVYZZPLRXHC-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDK1 after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.48, ALogP 2.51, HBA 6, HBD 2, PSA 74.56, QED 0.63
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C/C=C\C[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: BBXDZDQHRJCMJF-IOPUJYQWSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST4 receptor expressed in human CCL39 cells by autoradiography
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 981.16, ALogP -0.85, HBA 12, HBD 13, PSA 332.22, QED 0.05
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(OC(=O)c3ccccc3)cc2)C(=O)N1
InChIKey: ZDYMYZXEVMIEDE-AKXWXSMUSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST4 receptor expressed in human CCL39 cells by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1147.34
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(OC(=O)c3ccccc3)cc2)C(=O)N1
InChIKey: ZDYMYZXEVMIEDE-NJUNGNAGSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST4 receptor expressed in human CCL39 cells by autoradiography
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1147.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C/C=C\C[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: PFQRIFACFSEBLD-IJROBSLXSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST4 receptor expressed in human CCL39 cells by autoradiography
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1031.22
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1
InChIKey: WONGGRZRHAXATC-OAGVYRHSSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST4 receptor expressed in human CCL39 cells by autoradiography
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1043.24
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1
InChIKey: WONGGRZRHAXATC-CCUOWPAZSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST4 receptor expressed in human CCL39 cells by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1043.24
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(OC(=O)c3ccccc3)cc2)C(=O)N1
InChIKey: JYKMELCLGQMDDG-OJKZWRJASA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST4 receptor expressed in human CCL39 cells by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1197.4
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccc(-n3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: IFFHPDKLLFCYAG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 469.6, ALogP 2.95, HBA 9, HBD 0, PSA 80.79, QED 0.41
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccc(Cn3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: SVBRTHGICYDAAN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 483.62, ALogP 3.01, HBA 9, HBD 0, PSA 80.79, QED 0.38
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccc3occc3c2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: HUDWMNWXZIMODJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 442.57, ALogP 4.12, HBA 7, HBD 0, PSA 63.22, QED 0.45
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccccc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)s1
InChIKey: OVNVZWSCIAIPJL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 30 mins
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 554.91, ALogP 6.41, HBA 8, HBD 0, PSA 74.31, QED 0.25
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCCCN3CCCCC3)cc2c1=O
InChIKey: LKTNUBYKRRIGJO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at oxytocin receptor
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 485.03, ALogP 4.2, HBA 6, HBD 1, PSA 67.98, QED 0.46
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2nc(OCCCN3CCCCC3)cc2c1=O
InChIKey: RBBMWSPNPSCSOC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at oxytocin receptor
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 486.02, ALogP 3.6, HBA 7, HBD 1, PSA 80.87, QED 0.47
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)NCc2ccco2)cc1OC
InChIKey: UHPXVJSRPCHXBM-SOFGYWHQSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.35, ALogP 2.17, HBA 6, HBD 1, PSA 87, QED 0.58
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2ccc(F)c(C(F)(F)F)c2)cn2nc(OCCCN3CCCCC3)cc2c1=O
InChIKey: HSGKWJPZSGUDTI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at oxytocin receptor
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 537.56, ALogP 4.1, HBA 7, HBD 1, PSA 80.87, QED 0.33
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccccc1
InChIKey: QHXGFOCPQQADIF-KTKRTIGZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 371.61, ALogP 7.34, HBA 1, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): CCCCCC1=NN(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1
InChIKey: IDSPEHCJMMOLCS-WFQLQBQDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 395.59, ALogP 5.95, HBA 2, HBD 1, PSA 44.7, QED 0.59
Compound (SMILES): N#CCCc1ccc(OCc2cc(-c3ccccc3)c3ncccc3c2)cc1
InChIKey: LWYVEWRKCBNCFJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 364.45, ALogP 5.94, HBA 3, HBD 0, PSA 45.91, QED 0.43
Compound (SMILES): N#CCCc1ccc(OCc2cc(-c3cccc(OC(F)(F)F)c3)c3ncccc3c2)cc1
InChIKey: XHTXJGIGTBXXKD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 448.44, ALogP 6.84, HBA 4, HBD 0, PSA 55.14, QED 0.31
Compound (SMILES): N#CCCc1ccc(OCc2cc(-c3cccc(F)c3)c3ncccc3c2)cc1
InChIKey: JAEWRBICXOTWPT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 382.44, ALogP 6.08, HBA 3, HBD 0, PSA 45.91, QED 0.41
Compound (SMILES): CCOc1cccc(-c2cc(COc3ccc(CCC#N)cc3)cc3cccnc23)c1
InChIKey: ULQNAQGVZXNYDA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 408.5, ALogP 6.34, HBA 4, HBD 0, PSA 55.14, QED 0.34
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc(C34CNCC3C4)cc2)cc1
InChIKey: SJJCRPJMKKRQSW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 356.49, ALogP 3.47, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): Clc1cccc(N2CCN(CCCCNc3ccc4ccccc4n3)CC2)c1Cl
InChIKey: KFOXMHFDNRTETJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human H4 receptor expressed in CHO cells co-expressing Galphai2 assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.4, ALogP 5.56, HBA 4, HBD 1, PSA 31.4, QED 0.5
Compound (SMILES): Cc1cccc(-c2cc(COc3ccc(CCC#N)cc3)cc3cccnc23)c1
InChIKey: HGMVYZHMEDMYHJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 378.48, ALogP 6.25, HBA 3, HBD 0, PSA 45.91, QED 0.4
Compound (SMILES): N#CCCc1ccc(OCc2cc(-c3cccc(OC(F)F)c3)c3ncccc3c2)cc1
InChIKey: BUHIJXWAPNJKFJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 430.45, ALogP 6.54, HBA 4, HBD 0, PSA 55.14, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(OCc2cc(-c3cccc(OC(F)F)c3)c3ncccc3c2)cc1
InChIKey: FMDFPSUREAEZOZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 455.48, ALogP 5.49, HBA 5, HBD 0, PSA 65.49, QED 0.37
Compound (SMILES): O=C(O)Cc1ccc(OCc2cc(-c3cccc(OC(F)F)c3)c3ncccc3c2)cc1
InChIKey: GKHODUKSOBLBHU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 435.43, ALogP 5.71, HBA 4, HBD 1, PSA 68.65, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCNc2nccc3ccccc23)CC1
InChIKey: GVOWTPVTYQMHDU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at H4 receptor in human SH-SY5Y cells assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 390.53, ALogP 4.26, HBA 5, HBD 1, PSA 40.63, QED 0.58
Compound (SMILES): Clc1cccc(N2CCN(CCCCNc3nccc4ccccc34)CC2)c1Cl
InChIKey: DPAGUJADGMJVKD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at H4 receptor in human SH-SY5Y cells assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 429.4, ALogP 5.56, HBA 4, HBD 1, PSA 31.4, QED 0.5
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCNc3nccc4ccccc34)CC2)c1
InChIKey: KFWSEMIBLPIBOC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at H4 receptor in human SH-SY5Y cells assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 428.5, ALogP 5.27, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): CC(C)(O)CCc1ccc(OCc2cc(-c3cccc(OC(F)F)c3)c3ncccc3c2)cc1
InChIKey: KDAUXYRYNLBXOV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 463.52, ALogP 6.79, HBA 4, HBD 1, PSA 51.58, QED 0.3
Compound (SMILES): CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1
InChIKey: UOKIJOWYTBNPIM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as probe
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 458, ALogP 4.47, HBA 6, HBD 1, PSA 59.75, QED 0.46
Compound (SMILES): Cc1cc2c(cc1F)[nH]c(=O)n2C1CCN(C2CCOCC2)CC1
InChIKey: XGJTUORNDQJFHC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 333.41, ALogP 2.59, HBA 4, HBD 1, PSA 50.26, QED 0.92
Compound (SMILES): CCCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)[nH]c4cc(F)c(C)cc43)CC2)CC1
InChIKey: PXORDJUYHQIUMZ-RXAXNXDRSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 403.54, ALogP 4.54, HBA 4, HBD 1, PSA 50.26, QED 0.8
Compound (SMILES): CCCCCN1N=C(C(=O)NC2C3CC4CC(C3)CC2C4)CC1c1ccccc1
InChIKey: AAWYILVBJLFYNG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.58, ALogP 4.92, HBA 3, HBD 1, PSA 44.7, QED 0.67
Compound (SMILES): CCCCCN1N=C(C(=O)NC(C)(C)c2ccc(F)cc2)CC1c1ccccc1
InChIKey: SAGNQDHNPWPPAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.52, ALogP 5.17, HBA 3, HBD 1, PSA 44.7, QED 0.63
Compound (SMILES): CCCCCN1N=C(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1
InChIKey: CTCQFXBTKYCYGJ-NIYUQJHVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.59, ALogP 5.31, HBA 3, HBD 1, PSA 44.7, QED 0.64
Compound (SMILES): CCCO[C@H]1CC[C@](C)(N2CCC(N3C(=O)Cc4ccc(C)cc43)CC2)CC1
InChIKey: QSURXDMYUKWSGE-SAIGFBBZSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 384.56, ALogP 4.48, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(N3C(=O)Cc4ccc(C)cc43)CC2)CC1
InChIKey: CSORRUCUIASAPJ-JKIUYZKVSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 370.54, ALogP 4.09, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CO[C@H]1CC[C@](C)(N2CCC(N3C(=O)Cc4ccc(C)cc43)CC2)CC1
InChIKey: ZCMNJNNUKNOUAH-XYWHTSSQSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 356.51, ALogP 3.7, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(C)cc43)CC2)CC1
InChIKey: JUTLWWKUPLIXDQ-CYWCHRQTSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.48, ALogP 3.89, HBA 5, HBD 0, PSA 47.61, QED 0.84
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccccc43)CC2)CC1
InChIKey: CGXQSGGPBGLGOJ-CYWCHRQTSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 358.48, ALogP 3.97, HBA 5, HBD 0, PSA 47.61, QED 0.83
Compound (SMILES): O=C(Cn1c(-c2ccccc2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1
InChIKey: VEDIIFYRKAULFT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.58, ALogP 2.69, HBA 7, HBD 1, PSA 85.69, QED 0.45
Compound (SMILES): Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)s1
InChIKey: RLHOWHVHHMGIKE-VQFNDLOPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in HEK cells assessed as inhibition of SNC-80-induced [35S]GTPgammaS binding
Measurement: IC50 = 8306 nM (pChEMBL 5.079999923706055)
Descriptors: MW 356.49, ALogP 3.73, HBA 4, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3CC2CCCCC2)c1
InChIKey: ZKZMTIDHRGLEJP-RUYXUALKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in HEK cells assessed as inhibition of SNC-80-induced [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.48, ALogP 3.74, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)CC1
InChIKey: HEQPQHRIPVNCLE-AHYZWLESSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in HEK cells assessed as inhibition of SNC-80-induced [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.58, ALogP 2.99, HBA 4, HBD 2, PSA 87.9, QED 0.73
Compound (SMILES): O=c1[nH]c(C(F)(F)F)nc2ncccc12
InChIKey: RNYZPQSAGWZVGM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Displacement of radioligand from rat GPR109A
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 215.13, ALogP 1.34, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CCCCCN1N=C(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1F
InChIKey: JCQRAJVSZJBITB-CHOSKBQSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 413.58, ALogP 5.45, HBA 3, HBD 1, PSA 44.7, QED 0.6
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4cc(F)c(C)cc43)CC2)CC1
InChIKey: OFKIADWOPUKZHM-VVOJOOEHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.5, ALogP 4.42, HBA 5, HBD 0, PSA 47.61, QED 0.78
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4c(F)cc(C)cc43)CC2)CC1
InChIKey: XSDXQFXBUOFSAB-VVOJOOEHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 390.5, ALogP 4.42, HBA 5, HBD 0, PSA 47.61, QED 0.78
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(OC)cc43)CC2)CC1
InChIKey: VBAJEBMVDLIJME-VVOJOOEHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.51, ALogP 3.98, HBA 6, HBD 0, PSA 56.84, QED 0.78
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(C#N)cc43)CC2)CC1
InChIKey: APAQNVIEKCXJMH-LBZQVFOQSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.49, ALogP 3.84, HBA 6, HBD 0, PSA 71.4, QED 0.8
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(S(C)(=O)=O)cc43)CC2)CC1
InChIKey: GBZSJPUHVOXXGF-VVOJOOEHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.57, ALogP 3.37, HBA 7, HBD 0, PSA 81.75, QED 0.71
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)CC1
InChIKey: ZNKQZQCGGXGVRU-WAESHZATSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in HEK cells assessed as inhibition of SNC-80-induced [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.6, ALogP 3.38, HBA 4, HBD 2, PSA 87.9, QED 0.68
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@@H](CN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)CC1
InChIKey: HEQPQHRIPVNCLE-IPRIRHEESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in HEK cells assessed as inhibition of SNC-80-induced [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.58, ALogP 2.99, HBA 4, HBD 2, PSA 87.9, QED 0.73
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@@H](CCN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)CC1
InChIKey: ZNKQZQCGGXGVRU-AGMAZQPASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in HEK cells assessed as inhibition of SNC-80-induced [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.6, ALogP 3.38, HBA 4, HBD 2, PSA 87.9, QED 0.68
Compound (SMILES): NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: NBLFFMILGMAYPO-RUYXUALKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in HEK cells assessed as inhibition of SNC-80-induced [35S]GTPgammaS binding
Measurement: IC50 = 27442 nM (pChEMBL 4.559999942779541)
Descriptors: MW 336.44, ALogP 3.36, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(S(=O)(=O)CC)cc43)CC2)CC1
InChIKey: KCCWJPIIEYKCRC-RXAXNXDRSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.6, ALogP 3.76, HBA 7, HBD 0, PSA 81.75, QED 0.67
Compound (SMILES): CCCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(S(C)(=O)=O)cc43)CC2)CC1
InChIKey: QVMLFGHAVILTTL-RXAXNXDRSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 450.6, ALogP 3.76, HBA 7, HBD 0, PSA 81.75, QED 0.67
Compound (SMILES): COCCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(C)cc43)CC2)CC1
InChIKey: XEBWPMWXHPVINJ-UILWBTOOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.54, ALogP 3.9, HBA 6, HBD 0, PSA 56.84, QED 0.69
Compound (SMILES): COCCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(C#N)cc43)CC2)CC1
InChIKey: GCEVFXMRGSNNRI-UILWBTOOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.52, ALogP 3.47, HBA 7, HBD 0, PSA 80.63, QED 0.67
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: NBLFFMILGMAYPO-OPVJXMOQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 336.44, ALogP 3.36, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): NC(=O)c1cccc(C[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: SKQZYGXREOYGMD-NUZGMZIFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in HEK cells assessed as inhibition of SNC-80-induced [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.46, ALogP 3.77, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): NC(=O)c1cccc(C[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: SKQZYGXREOYGMD-ZKTXZKFHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in HEK cells assessed as inhibition of SNC-80-induced [35S]GTPgammaS binding
Measurement: IC50 = 24290 nM (pChEMBL 4.619999885559082)
Descriptors: MW 334.46, ALogP 3.77, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): NC(=O)c1cccc(S[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: HBVXHJWHKVRGLG-RUYXUALKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in HEK cells assessed as inhibition of SNC-80-induced [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.5, ALogP 4.07, HBA 3, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): CCCC1(C(=O)c2ccc(Cl)c(Cl)c2)CCCN1
InChIKey: HWJCHTVVHUINLQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.2, ALogP 4.1, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CCC[C@@]1(C(=O)c2ccc(Cl)c(Cl)c2)CCCN1
InChIKey: HWJCHTVVHUINLQ-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 286.2, ALogP 4.1, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=C(NC1CCCCC1)N1OCC2CSc3ccc(F)cc3C21
InChIKey: WPNGDOZEXVRNMZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-3542 from human DAT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.43, ALogP 3.88, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): NC(=O)c1cccc(N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: YUVVBGVQWMKSGU-ACDBMABISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in HEK cells assessed as inhibition of SNC-80-induced [35S]GTPgammaS binding
Measurement: IC50 = 14697 nM (pChEMBL 4.829999923706055)
Descriptors: MW 335.45, ALogP 3.39, HBA 3, HBD 2, PSA 58.36, QED 0.88
Compound (SMILES): O=c1[nH]c(OCCCOc2ccccc2Cl)nc2ncccc12
InChIKey: JAETYFQMGNCXCJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Displacement of radioligand from rat GPR109A
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.76, ALogP 2.82, HBA 5, HBD 1, PSA 77.1, QED 0.7
Compound (SMILES): CCCC1(C(=O)c2ccc(N)c(Cl)c2)CCCN1
InChIKey: WVZMHYCNWMCWBJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 266.77, ALogP 3.03, HBA 3, HBD 2, PSA 55.12, QED 0.65
Compound (SMILES): CC(C)CC1(C(=O)c2ccc(N)c(Cl)c2)CCCN1
InChIKey: KSKOKUBPUSATCC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 280.8, ALogP 3.27, HBA 3, HBD 2, PSA 55.12, QED 0.66
Compound (SMILES): CC(C)OCC1(C(=O)c2ccc(N)c(Cl)c2)CCCN1
InChIKey: HFJPQKBQGCFBQI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.8, ALogP 2.65, HBA 4, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): CCCC1(C(=O)c2ccc3[nH]ncc3c2)CCCN1
InChIKey: FTQBIVFBXYAAQX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 257.34, ALogP 2.67, HBA 3, HBD 2, PSA 57.78, QED 0.83
Compound (SMILES): CC(C)CC1(C(=O)c2ccc3[nH]ncc3c2)CCCN1
InChIKey: HXVMFBSINMZKRO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 271.36, ALogP 2.91, HBA 3, HBD 2, PSA 57.78, QED 0.84
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2ccc3[nH]ncc3c2)CCCN1
InChIKey: WMONHIUXMOXBDS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.42, ALogP 3.69, HBA 3, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): O=c1[nH]c(COCCc2ccc(F)cc2)nc2ncccc12
InChIKey: AJRBNFYXHNKFTP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Displacement of radioligand from rat GPR109A
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 299.3, ALogP 2.22, HBA 4, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CCCC1(C(=O)c2ccc3[nH]ccc3c2)CCCN1
InChIKey: PMWJXJVDUJHXHT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 256.35, ALogP 3.27, HBA 2, HBD 2, PSA 44.89, QED 0.82
Compound (SMILES): CCCC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCCN1
InChIKey: WTCFDFPSNBMAOR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 274.34, ALogP 3.41, HBA 2, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): Cc1cc(C(N)=O)nn1-c1cccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIKey: PBADEQPCYAGBIL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.32, ALogP 4.98, HBA 3, HBD 1, PSA 60.91, QED 0.62
Compound (SMILES): Cc1cc(C(N)=O)nn1-c1cccc(-c2cc(C(F)(F)F)ccc2C(F)(F)F)c1
InChIKey: KJKVVLUSAUZZBG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 413.32, ALogP 4.98, HBA 3, HBD 1, PSA 60.91, QED 0.62
Compound (SMILES): CC(C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1cccc2ccccc12
InChIKey: VJSKWISJKOVRKJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHOKI cells
Measurement: IC50 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 423.58, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): CC[C@@H](CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc21
InChIKey: UKACQFCXAAAWAE-HNNXBMFYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.91, ALogP 4.31, HBA 4, HBD 2, PSA 72.94, QED 0.8
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: CDAISMWEOUEBRE-GPIVLXJGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.16, ALogP -3.83, HBA 6, HBD 6, PSA 121.38, QED 0.23
Compound (SMILES): CS(=O)(=O)O.Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
InChIKey: FSGCSTPOPBJYSX-VEIFNGETSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.52, ALogP 4.6, HBA 5, HBD 0, PSA 43.7, QED 0.45
Compound (SMILES): CN1CCN(c2cccc(N(C)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: BMJBTCPPCWVRKS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHOKI cells
Measurement: IC50 = 2416 nM (pChEMBL 5.619999885559082)
Descriptors: MW 395.53, ALogP 3.42, HBA 4, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): CCCN(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: XJHVIMRPUTXKEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A expressed in CHOKI cells
Measurement: IC50 = 3756 nM (pChEMBL 5.420000076293945)
Descriptors: MW 423.58, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): CCN(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: UJKGBCQEPVZELY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHOKI cells
Measurement: IC50 = 1171 nM (pChEMBL 5.929999828338623)
Descriptors: MW 409.56, ALogP 3.81, HBA 4, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2cccs2)on1
InChIKey: INCLMAFIIPBCRL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 262.33, ALogP 3.08, HBA 4, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)no1
InChIKey: ZSSNHLJWIDWUJU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.34, ALogP 3.05, HBA 5, HBD 1, PSA 78.92, QED 0.92
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: HERFSFFCWPWNME-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.44, ALogP 5.14, HBA 6, HBD 2, PSA 74.56, QED 0.34
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: JPGAOJPEVJFAIQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 419.53, ALogP 2.8, HBA 5, HBD 1, PSA 74.23, QED 0.71
Compound (SMILES): C1=C(N2CCNCC2)c2nccn2Cc2ccccc21
InChIKey: NSRMKMSTPLJNHM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human adrenergic alpha1A receptor assessed as intracellular calcium luminescence by cell based aequorin assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 266.35, ALogP 1.65, HBA 4, HBD 1, PSA 33.09, QED 0.85
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: LRTVAHMMILMPNA-IBGZPJMESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.41, ALogP 4.8, HBA 6, HBD 3, PSA 83.35, QED 0.34
Compound (SMILES): O=C(O)C1CC(N2CCN(C3=Cc4ccccc4Cn4ccnc43)CC2)C1
InChIKey: MEWLTRGECZFZDU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells by FLPR assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.45, ALogP 2.22, HBA 5, HBD 1, PSA 61.6, QED 0.9
Compound (SMILES): O=C(O)C1CCC(N2CCN(C3=Cc4ccccc4Cn4ccnc43)CC2)CC1
InChIKey: IIRIKFXWBJTDCC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells by FLPR assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 392.5, ALogP 3, HBA 5, HBD 1, PSA 61.6, QED 0.87
Compound (SMILES): CN1CCN(C(c2ccccc2)c2nnnn2Cc2ccccc2)CC1
InChIKey: FFNIMQCKAVUSKV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.45, ALogP 2.06, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): CN(C)CCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: JEHMSKUGFGBZMO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.65, ALogP 2.84, HBA 7, HBD 0, PSA 66.61, QED 0.51
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCN3CCCCC3)c3ccccc32)CC1
InChIKey: XTLNKZYASKPMLL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 530.72, ALogP 3.76, HBA 7, HBD 0, PSA 66.61, QED 0.47
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCN3CCOCC3)c3ccccc32)CC1
InChIKey: CULSXUUODLMOSV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 532.69, ALogP 2.61, HBA 8, HBD 0, PSA 75.84, QED 0.47
Compound (SMILES): CN(C)CCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: APPCPYUGJBDNJO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 504.68, ALogP 3.23, HBA 7, HBD 0, PSA 66.61, QED 0.47
Compound (SMILES): CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: BJEMSIVBBUBXMZ-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Displacement of [3H]-A804598 from human P2X7 expressed in human HEK293 cell membrane incubated for 1 hr by microplate scintillation counting method
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 334.73, ALogP 2.6, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)[C@@H](CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: UPMYXXWLKPRNBD-RUZDIDTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome preincubated for 30 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 634.04, ALogP 7.3, HBA 5, HBD 1, PSA 74.02, QED 0.17
Compound (SMILES): FC(F)(F)C1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)s2)CCC1
InChIKey: VWGSYATZAOMKDD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum after 1 hr by liquid scintillation counting
Measurement: IC50 = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 610.88, ALogP 7.64, HBA 8, HBD 0, PSA 74.31, QED 0.2
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: VDTACYBUGLTWCI-SFHVURJKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.49, ALogP 2.7, HBA 6, HBD 3, PSA 83.35, QED 0.58
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCc4cccc(Cl)c4)nn23)cc1
InChIKey: ZDRUVHBRKQJQIU-NRFANRHFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.97, ALogP 4.14, HBA 6, HBD 3, PSA 83.35, QED 0.39
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)s1
InChIKey: KBDZMHUBIGWJPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum after 1 hr by liquid scintillation counting
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 589.35, ALogP 7.06, HBA 8, HBD 0, PSA 74.31, QED 0.22
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: DVIFVYZZPLRXHC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.48, ALogP 2.51, HBA 6, HBD 2, PSA 74.56, QED 0.63
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C/C=C\C[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: BBXDZDQHRJCMJF-IOPUJYQWSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST5 receptor expressed in HEK293 cells by autoradiography
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 981.16, ALogP -0.85, HBA 12, HBD 13, PSA 332.22, QED 0.05