lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(-c3ccccc3)o2)CC1
InChIKey: RHTPEZUUFRCUSM-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 407.43, ALogP 4.17, HBA 6, HBD 0, PSA 89.06, QED 0.47
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cc(Br)ccc2O)CC1
InChIKey: ORPVSFVMKFPOEX-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 436.26, ALogP 3.38, HBA 6, HBD 1, PSA 96.15, QED 0.58
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(Nc5ccccc5)C(F)(F)F)cc4F)c3s2)c1
InChIKey: UXBXTSWBNHTFRX-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of TPR-tagged RON catalytic domain expressed in HEK293 cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 555.56, ALogP 7, HBA 7, HBD 2, PSA 81.07, QED 0.2
Compound (SMILES): CCCCCc1cc2c(c([S+](C)[O-])c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: VUCUVJOFUNNEBZ-YSSRZBRDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 360.56, ALogP 5.77, HBA 2, HBD 0, PSA 32.29, QED 0.38
Compound (SMILES): CN(C(=O)CSc1nc(N)nn1-c1ccccc1)c1ccccc1
InChIKey: PLAZEIXTUPQVGE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.42, ALogP 2.6, HBA 6, HBD 1, PSA 77.04, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(CCCN1CCN(c2ccccc2)CC1)CC1CCCCC1
InChIKey: OEOUVICYBFVIJH-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 CHO cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 473.66, ALogP 4.61, HBA 4, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N(CCCN2CCN(c3ccccc3)CC2)CC2CCCCC2)cc1
InChIKey: LMOKVEBHFYFLTH-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 CHO cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 500.67, ALogP 4.38, HBA 6, HBD 0, PSA 87, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCN(c3ccccc3)CC2)CC2CCCCC2)cc1
InChIKey: PAJUHBYYUOFCMD-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 CHO cells
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 485.69, ALogP 4.48, HBA 5, HBD 0, PSA 53.09, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCN(c3ccccc3OC)CC2)CC2CCCCC2)cc1
InChIKey: JKNQEPCKBWGZDH-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 CHO cells
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 515.72, ALogP 4.49, HBA 6, HBD 0, PSA 62.32, QED 0.44
Compound (SMILES): COc1cccc2c1C[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C
InChIKey: UEAPAHNNFSZHMW-CQSZACIVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using ATCI as substrate pre-incubated for 10 mins followed by substrate addition measured after 5 mins by microplate reader analysis
Measurement: IC50 = 11340 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.37, ALogP 3.18, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): COc1ccc2nc3[nH]nc(C)c3c(OC)c2c1
InChIKey: AWSLSQGTMWLKRH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 243.27, ALogP 2.44, HBA 4, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(-c3ccccc3OC(F)(F)F)o2)CC1
InChIKey: NAAGZOQEUDWXRF-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 491.42, ALogP 5.07, HBA 7, HBD 0, PSA 98.29, QED 0.35
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: QNYRAEKLMNDRFY-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.46, ALogP 4.7, HBA 6, HBD 0, PSA 85.15, QED 0.41
Compound (SMILES): Cc1ccc(Oc2cccc(CN3CCN(C(=O)Oc4ccc([N+](=O)[O-])cc4)CC3)c2)cc1
InChIKey: PNDGXRXVUAOTAB-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 447.49, ALogP 5.01, HBA 6, HBD 0, PSA 85.15, QED 0.39
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3ccccn3)c2)CC1
InChIKey: NWLAIESOUVEMID-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 434.45, ALogP 4.1, HBA 7, HBD 0, PSA 98.04, QED 0.43
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(CC(=O)Nc5ccccc5)C(F)(F)F)cc4F)c3s2)c1
InChIKey: ZXXJTQRLPRCGMZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-fused c-Met expressed in baculovirus infected high five cells by DELFIA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 555.56, ALogP 7, HBA 7, HBD 2, PSA 81.07, QED 0.2
Compound (SMILES): COc1ccccc1NC(=O)CC(Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1)C(F)(F)F
InChIKey: FVWWFRASLMZWEX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met autophosphorylation expressed in HEK293T cells after 150 mins by ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 585.58, ALogP 7.01, HBA 8, HBD 2, PSA 90.3, QED 0.18
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(CC(=O)Nc5ccc(F)cc5)C(F)(F)F)cc4F)c3s2)c1
InChIKey: NQLLIQIRTXVXRX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met autophosphorylation expressed in HEK293T cells after 150 mins by ELISA
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 573.55, ALogP 7.14, HBA 7, HBD 2, PSA 81.07, QED 0.19
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(CC(=O)Nc5ccc(F)cc5)C(F)(F)F)cc4)c3s2)c1
InChIKey: GNPAAWCPMQVWOZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met autophosphorylation expressed in HEK293T cells after 150 mins by ELISA
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 555.56, ALogP 7, HBA 7, HBD 2, PSA 81.07, QED 0.2
Compound (SMILES): COc1cc2c(c(N3CCN(C)CC3)c1)O[C@@H](C(=O)Nc1ccc(N3CCOCC3)cc1)CC2
InChIKey: SKOWCFJEXPLGNE-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 466.58, ALogP 2.62, HBA 7, HBD 1, PSA 66.51, QED 0.73
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: CCNIWPQOOWKWHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 545.68, ALogP 5, HBA 6, HBD 1, PSA 84.1, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC2CCCCC2)cc1
InChIKey: XRFNGTPQLMHMKC-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 CHO cells
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 553.69, ALogP 5.5, HBA 5, HBD 0, PSA 53.09, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCN(c3ccc(F)cc3)CC2)CC2CCCCC2)cc1
InChIKey: LJEKTDPOLMVDTE-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 CHO cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 503.68, ALogP 4.62, HBA 5, HBD 0, PSA 53.09, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N(CCCN1CCN(c2ccccc2)CC1)CC1CCCCC1
InChIKey: LOLCALFUQXGZTP-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 CHO cells
Measurement: IC50 = 1236 nM (pChEMBL 5.909999847412109)
Descriptors: MW 505.73, ALogP 5.62, HBA 4, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCN(CC2CCCCC2)S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: DVKVDTQSWBEYCJ-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 CHO cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 535.75, ALogP 5.63, HBA 5, HBD 0, PSA 53.09, QED 0.34
Compound (SMILES): O=c1cc(-c2ccccc2)c2c(O)cc(O)cc2o1
InChIKey: HUQKUJNSVHEHIH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Danio rerio
UniProt: A0A8M1PAD4
Assay: Inhibition of zebrafish embryo tyrosinase assessed as melanin production after 48 hrs
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): COc1ccc(Oc2cccc(CN3CCN(C(=O)Oc4ccc([N+](=O)[O-])cc4)CC3)c2)cc1
InChIKey: SSRDUXSVIZJVGA-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 463.49, ALogP 4.71, HBA 7, HBD 0, PSA 94.38, QED 0.37
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)CC1
InChIKey: NBDVCGACKSTXRD-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 501.46, ALogP 5.72, HBA 6, HBD 0, PSA 85.15, QED 0.32
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3cc(Cl)cc(Cl)c3)c2)CC1
InChIKey: SKBPJYZOLUWFRB-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.35, ALogP 6.01, HBA 6, HBD 0, PSA 85.15, QED 0.3
Compound (SMILES): COC1(c2ccc(NC(=O)c3cc(=O)c4cc(F)cc(-c5c(C)nn(C)c5C)c4o3)cn2)CCOCC1
InChIKey: NWXMOGAAGJJIMH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 506.53, ALogP 4.25, HBA 8, HBD 1, PSA 108.48, QED 0.43
Compound (SMILES): CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C(C)C)nn1
InChIKey: YXKHZYNSINIHQT-FZNWDQQTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 571.62, ALogP 6.42, HBA 7, HBD 1, PSA 81.93, QED 0.15
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)CC1CCCCC1
InChIKey: QZDVKRCKJBDEKO-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 CHO cells
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 573.73, ALogP 6.64, HBA 4, HBD 0, PSA 43.86, QED 0.29
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N(CCCN1CCN(c2ccc(F)cc2)CC1)CC1CCCCC1
InChIKey: LSGJWSJZDUYGNN-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 CHO cells
Measurement: IC50 = 1508 nM (pChEMBL 5.820000171661377)
Descriptors: MW 523.72, ALogP 5.76, HBA 4, HBD 0, PSA 43.86, QED 0.36
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2ccccc2)CC1)CC1CCCCC1
InChIKey: POKYWZWHSFVCNV-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 CHO cells
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 506.72, ALogP 5.02, HBA 5, HBD 0, PSA 56.75, QED 0.41
Compound (SMILES): CC1=C(C(=O)N2CCCC2c2ccc(F)cc2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: LADJRPDOKVCQCG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 471.36, ALogP 5.98, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCN(CC2CCCCC2)S(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: AGDOTHDBWYNHAX-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 CHO cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 536.74, ALogP 5.03, HBA 6, HBD 0, PSA 65.98, QED 0.36
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)CC1CCCCC1
InChIKey: JDDSTHHDIDUGFN-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 CHO cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 574.71, ALogP 6.04, HBA 5, HBD 0, PSA 56.75, QED 0.31
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2ccc(F)cc2)CC1)CC1CCCCC1
InChIKey: ZKUHCHZEFSTLSS-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 CHO cells
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 524.71, ALogP 5.16, HBA 5, HBD 0, PSA 56.75, QED 0.39
Compound (SMILES): CCCCCCCCOc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC
InChIKey: UEDDLDXXFKYYCG-DJPSUSIJSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Binding affinity to GST-tagged PKCtheta expressed in Escherichia coli BL21(DE3) by fluorescence quenching
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.6, ALogP 6.89, HBA 6, HBD 2, PSA 85.22, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCOc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC
InChIKey: WFJKRLNKTQSGOK-JRYGYSFXSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Binding affinity to GST-tagged PKCtheta expressed in Escherichia coli BL21(DE3) by fluorescence quenching
Measurement: EC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 592.82, ALogP 10.01, HBA 6, HBD 2, PSA 85.22, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIKey: AFSHUZFNMVJNKX-LLWMBOQKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Binding affinity to GST-tagged PKCtheta expressed in Escherichia coli BL21(DE3) by fluorescence quenching
Measurement: EC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 621, ALogP 11.51, HBA 5, HBD 1, PSA 72.83, QED 0.04
Compound (SMILES): CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C2CCCC2)nn1
InChIKey: XBQOGPRXCCTYMI-AKWYTYQQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 597.66, ALogP 6.96, HBA 7, HBD 1, PSA 81.93, QED 0.13
Compound (SMILES): O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: MOOACFAVSYOZPW-RTWAWAEBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 599.42, ALogP 7.35, HBA 5, HBD 1, PSA 51.16, QED 0.27
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: QLHHRYZMBGPBJG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 519.61, ALogP 3.47, HBA 9, HBD 2, PSA 115.66, QED 0.54
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)CC1CCCCC1
InChIKey: RVRLBOIJZVWHOH-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 CHO cells
Measurement: IC50 = 2296 nM (pChEMBL 5.639999866485596)
Descriptors: MW 575.61, ALogP 6.32, HBA 5, HBD 0, PSA 56.75, QED 0.3
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N(CCCN1CCN(c2ccccc2)CC1)CC1CC1
InChIKey: AHYJMKNQHZIKJN-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 CHO cells
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 463.65, ALogP 4.45, HBA 4, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N(CCCN1CCN(c2ccccc2)CC1)CC1CC1
InChIKey: KCKBXDZTJJWHFS-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 CHO cells
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 481.58, ALogP 4.32, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(CCCN1CCN(c2ccccc2)CC1)CC1CC1
InChIKey: IKAPDKMVJPPGFU-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 CHO cells
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 431.58, ALogP 3.44, HBA 4, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): CCc1nnn(-c2ccccc2)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: PAZOLTNDALKORT-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 340.81, ALogP 3.76, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): Cc1cccc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: ZSVRWYQPXDWCBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant by RNA-dependent DNA polymerase activity assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 322.77, ALogP 2.53, HBA 4, HBD 1, PSA 71.93, QED 0.79
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: ZDUPYZMAPCZGJO-NSCGSSGESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 344.41, ALogP 2.22, HBA 5, HBD 4, PSA 90.82, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N(CCCN2CCN(c3ccccc3)CC2)CC2CC2)cc1
InChIKey: TYVAAESJXOVBND-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 CHO cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.58, ALogP 3.21, HBA 6, HBD 0, PSA 87, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCN(c3ccccc3)CC2)CC2CC2)cc1
InChIKey: KCQYIQQSKRODHM-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 CHO cells
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 443.61, ALogP 3.31, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCN(c3ccccc3OC)CC2)CC2CC2)cc1
InChIKey: MSKOJOSBKMRZIN-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 CHO cells
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 473.64, ALogP 3.32, HBA 6, HBD 0, PSA 62.32, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC2CC2)cc1
InChIKey: WUCMKNBEIOKYLN-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 CHO cells
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 511.61, ALogP 4.33, HBA 5, HBD 0, PSA 53.09, QED 0.48
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: LMBYMAOAEYOVJD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant by RNA-dependent DNA polymerase activity assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 336.8, ALogP 2.84, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)cc1C
InChIKey: ZWVXEDURRJDRFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant by RNA-dependent DNA polymerase activity assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 336.8, ALogP 2.84, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCN(c3ccc(F)cc3)CC2)CC2CC2)cc1
InChIKey: XNQGQGPTDOGIFO-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 CHO cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 461.6, ALogP 3.45, HBA 5, HBD 0, PSA 53.09, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N(CCCN1CCN(c2ccccc2)CC1)CC1CC1
InChIKey: MLMHNPCGKOQQQO-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 CHO cells
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 463.65, ALogP 4.45, HBA 4, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCN(CC2CC2)S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: RKSWEYYIIAAEAF-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 CHO cells
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 493.67, ALogP 4.46, HBA 5, HBD 0, PSA 53.09, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)CC1CC1
InChIKey: KTNLSECYGZNUNR-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 CHO cells
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 531.64, ALogP 5.47, HBA 4, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): COc1cccc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: DOISXLKSSWUGNW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant by RNA-dependent DNA polymerase activity assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 338.77, ALogP 2.23, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1C
InChIKey: IZCPNKDVZIURPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant by RNA-dependent DNA polymerase activity assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 364.85, ALogP 3.45, HBA 4, HBD 1, PSA 71.93, QED 0.76
Compound (SMILES): Cc1c(C)c(C)c(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c(C)c1C
InChIKey: QTFAFXQTVIFDBF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant by RNA-dependent DNA polymerase activity assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 378.88, ALogP 3.76, HBA 4, HBD 1, PSA 71.93, QED 0.74
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c(C)c1
InChIKey: DTCDDPOBJLMFDD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant by RNA-dependent DNA polymerase activity assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 350.83, ALogP 3.15, HBA 4, HBD 1, PSA 71.93, QED 0.77
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3ccccc3)n2C)n(C)c1=O
InChIKey: LSJWXGMOPMJCHP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine receptor A1 in rat brain membrane
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 300.32, ALogP 0.55, HBA 7, HBD 0, PSA 71.05, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: XCVMGVIPMZLFEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 334.76, ALogP 1.2, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3cccc(Br)c3)n2C)n(C)c1=O
InChIKey: UMXJQISLIGIYPW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 379.21, ALogP 1.31, HBA 7, HBD 0, PSA 71.05, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3cccc(F)c3)n2C)n(C)c1=O
InChIKey: YAQZRUHNOYDFHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 318.31, ALogP 0.69, HBA 7, HBD 0, PSA 71.05, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3cccc(C(F)(F)F)c3)n2C)n(C)c1=O
InChIKey: MJKQEGLZEOPZNY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 368.31, ALogP 1.57, HBA 7, HBD 0, PSA 71.05, QED 0.7
Compound (SMILES): Cc1cccc(COc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: AFSVTGXZVYXITM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 314.35, ALogP 0.86, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21
InChIKey: PIVQVFFIZHFKHL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.67, ALogP 5.13, HBA 6, HBD 1, PSA 84.1, QED 0.3
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21
InChIKey: MQJXATYHWGVGKI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 549.64, ALogP 4.74, HBA 6, HBD 1, PSA 84.1, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N(CCCN1CCN(c2ccc(F)cc2)CC1)CC1CC1
InChIKey: VVTDHDJLGYYTGA-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 CHO cells
Measurement: IC50 = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 481.64, ALogP 4.59, HBA 4, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2ccccc2)CC1)CC1CC1
InChIKey: XWVOPOKWTRXOEH-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 CHO cells
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 464.64, ALogP 3.85, HBA 5, HBD 0, PSA 56.75, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCN(CC2CC2)S(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: BUZRERKWTGJPRW-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 CHO cells
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 494.66, ALogP 3.86, HBA 6, HBD 0, PSA 65.98, QED 0.43
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)CC1CC1
InChIKey: MOHNVYNDWAHEEY-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 CHO cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 532.63, ALogP 4.87, HBA 5, HBD 0, PSA 56.75, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)nc32)c1
InChIKey: WUEBMTNCIUQAAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant by RNA-dependent DNA polymerase activity assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 337.79, ALogP 2.23, HBA 5, HBD 1, PSA 84.82, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(=S)[nH]c3ccc(Cl)cc32)cc1C
InChIKey: XGUKQJNTBMFLGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant by RNA-dependent DNA polymerase activity assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 352.87, ALogP 4.21, HBA 4, HBD 1, PSA 54.86, QED 0.7
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N4CCCC4)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: VHJZVQVHJHUWNG-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 676.81, ALogP 3.63, HBA 8, HBD 2, PSA 152.69, QED 0.32
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N4CCCC4)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: ALLHEJMQIBVNHN-PMERELPUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 690.84, ALogP 4.02, HBA 8, HBD 2, PSA 152.69, QED 0.3
Compound (SMILES): CCCc1nc2ccc(C(=O)NC(CC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: JNILOFBNNHPODI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in african green monkey CV1 cells by Gal4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.66, ALogP 7.28, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): CCC(NC(=O)c1ccc2cc(C)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1)c1ccccc1
InChIKey: IYSIDRMGJXZLKY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in african green monkey CV1 cells by Gal4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.61, ALogP 7.24, HBA 3, HBD 2, PSA 71.33, QED 0.23
Compound (SMILES): COc1cccc(COc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: SDEMBXFOALFRQD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 330.34, ALogP 0.56, HBA 8, HBD 0, PSA 80.28, QED 0.7
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2ccc(F)cc2)CC1)CC1CC1
InChIKey: VFUQKLHANIZIQH-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 CHO cells
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 482.63, ALogP 3.99, HBA 5, HBD 0, PSA 56.75, QED 0.46
Compound (SMILES): CC(CCN1CCN(c2ccccc2)CC1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: MFBRVGWZBCQSSV-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 CHO cells
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 423.58, ALogP 3.72, HBA 4, HBD 1, PSA 52.65, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCC(C)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: FLTTZQVAMFZDGS-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 CHO cells
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 453.61, ALogP 3.73, HBA 5, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): CC(CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: DPYUFQCUTCRCNH-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 CHO cells
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 491.58, ALogP 4.74, HBA 4, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIKey: JVDBYHMYZZPANM-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 432.48, ALogP 4.74, HBA 5, HBD 1, PSA 92.91, QED 0.46
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: HGVVCSZODUSUMM-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 453.45, ALogP 4.78, HBA 5, HBD 0, PSA 75.92, QED 0.41
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: XDHCWTUZCOFKRH-CIKBGXLUSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 512.73, ALogP 6.84, HBA 4, HBD 1, PSA 80.67, QED 0.41
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: PHOVIPPURLHZTI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 446.55, ALogP 6.59, HBA 2, HBD 1, PSA 49.41, QED 0.38
Compound (SMILES): CCC(NC(=O)c1ccc2c(c1)cc(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: CAEQBTDFYZGGNT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2433 from human PPARalpha ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 502.61, ALogP 7.24, HBA 3, HBD 2, PSA 71.33, QED 0.23
Compound (SMILES): CCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: GAGNYMUXGIUCTR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta expressed in african green monkey CV1 cells by Gal4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.64, ALogP 7.55, HBA 3, HBD 2, PSA 71.33, QED 0.22
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3)cc12
InChIKey: HOWMTYZTQKZIEQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in african green monkey CV1 cells by Gal4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.59, ALogP 6.6, HBA 3, HBD 2, PSA 71.33, QED 0.27
Compound (SMILES): Cn1c(=O)cc2c3c(c(N)ccc31)C(=O)c1ccccc1-2
InChIKey: KWULQQPKJVEXMY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 EROD activity expressed in Escherichia coli JM109 assessed as inhibition of de-ethylation of 7-ethoxyresorufin to resorufin by spectrofluorometric analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 276.3, ALogP 2.33, HBA 4, HBD 1, PSA 65.09, QED 0.5
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIKey: COUYJEVMBVSIHV-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.45, ALogP 2.38, HBA 6, HBD 4, PSA 100.05, QED 0.58
Compound (SMILES): CC(CCN1CCN(c2ccc(F)cc2)CC1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: QSBMDWLJXJISML-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 CHO cells
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 441.57, ALogP 3.86, HBA 4, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): COc1ccc(C(O)(c2ccc(OC)cc2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: DCLARSBPMWIGTG-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 492.53, ALogP 4.76, HBA 7, HBD 1, PSA 111.37, QED 0.37
Compound (SMILES): CN(CCC(c1ccccc1)c1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: FJLFZEKGZNUNFW-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.44, ALogP 5.25, HBA 4, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): CN(C(=O)Oc1ccc([N+](=O)[O-])cc1)C(c1ccccc1)c1ccccc1
InChIKey: MEMSOCXJXAIBNT-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.39, ALogP 4.82, HBA 4, HBD 0, PSA 72.68, QED 0.48
Compound (SMILES): COc1ccc(C(O)(c2ccc(OC)cc2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)C2)cc1
InChIKey: SHFYVPZHOUHXJZ-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.5, ALogP 4.37, HBA 7, HBD 1, PSA 111.37, QED 0.4
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCCC1
InChIKey: HEHDBTXQQZDKLF-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 444.54, ALogP 3.94, HBA 5, HBD 2, PSA 82.5, QED 0.64
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N(C)C
InChIKey: HZZMEZIKHHEEDD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.5, ALogP 3.4, HBA 5, HBD 2, PSA 82.5, QED 0.68
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCCCc3ccccc3)cc12
InChIKey: CBRDFXWDCHPLBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in african green monkey CV1 cells by Gal4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.64, ALogP 7.03, HBA 3, HBD 2, PSA 71.33, QED 0.21
Compound (SMILES): CCC(NC(=O)c1ccc2c(c1)c(SC)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: CDIKORAYWDUOQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in african green monkey CV1 cells by Gal4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.71, ALogP 7.97, HBA 4, HBD 2, PSA 71.33, QED 0.18
Compound (SMILES): CCC(C(=O)Nc1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: LZKKDOUXFIOQEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV1 cells by Gal4 transactivation assay
Measurement: EC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 516.64, ALogP 7.8, HBA 3, HBD 2, PSA 71.33, QED 0.22
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: ADFLVKAWSSGDBU-ZDUSSCGKSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of mouse recombinant GARFtase assessed as FGAR formation by spectrophotometry
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): Nc1nc2[nH]c(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: NDMAMOPJTVHRPP-AWEZNQCLSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of mouse recombinant GARFtase assessed as FGAR formation by spectrophotometry
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 475.53, ALogP 1.9, HBA 7, HBD 6, PSA 191.26, QED 0.21
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1F
InChIKey: FOZCNVFQOJRHFF-UAKXSSHOSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as concentration required to 50% maximal response of compound 3 at 10 uM by fura2/AM assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.15, ALogP -2.48, HBA 10, HBD 6, PSA 217.84, QED 0.26
Compound (SMILES): COc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: KXOGXZAXERYOTC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 253.26, ALogP 2.05, HBA 4, HBD 1, PSA 69.39, QED 0.67
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: PSCYVLDWGJFURN-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 414.46, ALogP 5.69, HBA 4, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OC2(c1ccccc1)c1ccccc1
InChIKey: XLSYJZPQBBHHPO-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 430.46, ALogP 4.9, HBA 5, HBD 0, PSA 85.21, QED 0.33
Compound (SMILES): COc1ccc(C(c2ccc(OC)cc2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: XHDJSUKDEMSOOA-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 476.53, ALogP 5.65, HBA 6, HBD 0, PSA 91.14, QED 0.32
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(C2c3ccccc3Oc3ccccc32)CC1
InChIKey: FVWNSKCGLSHUMS-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 431.45, ALogP 4.61, HBA 6, HBD 0, PSA 85.15, QED 0.44
Compound (SMILES): Cc1cc(C(=O)N2CCCNc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N1CCCN(C)CC1
InChIKey: XVTJVQICSDHKDD-MHZLTWQESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells
Measurement: Ki = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 548.76, ALogP 4.1, HBA 5, HBD 2, PSA 71.16, QED 0.56