lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCCCC1)c1cc(-c2cccs2)on1
InChIKey: FWDRXAVMCPEUSP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 276.36, ALogP 3.47, HBA 4, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccccc3)cc2)c1)C(=O)O
InChIKey: KSCHLJOGABPFTR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fussed PPARgamma expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 433.5, ALogP 5.07, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: HERFSFFCWPWNME-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 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: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically-stimulated guinea pig ileum
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.53, ALogP 2.8, HBA 5, HBD 1, PSA 74.23, QED 0.71
Compound (SMILES): CCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: LFULEKSKNZEWOE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 218.08, ALogP 3.34, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCN2CCOCC2)cc1OC
InChIKey: DFJFBWHQNKPAEO-GQCTYLIASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.39, ALogP 1.17, HBA 5, HBD 1, PSA 60.03, QED 0.76
Compound (SMILES): C1=C(N2CCNCC2)c2nccn2Cc2ccccc21
InChIKey: NSRMKMSTPLJNHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 266.35, ALogP 1.65, HBA 4, HBD 1, PSA 33.09, QED 0.85
Compound (SMILES): O=C(O)CCN1CCN(C2=Cc3ccccc3Cn3ccnc32)CC1
InChIKey: VXQLVBTWUUQZBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.41, ALogP 1.84, HBA 5, HBD 1, PSA 61.6, QED 0.92
Compound (SMILES): CC(C)(CN1CCN(C2=Cc3ccccc3Cn3ccnc32)CC1)C(=O)O
InChIKey: VVGXLRREHSRFOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.47, ALogP 2.47, HBA 5, HBD 1, PSA 61.6, QED 0.9
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: LRTVAHMMILMPNA-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 after 15 mins
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 495.41, ALogP 4.8, HBA 6, HBD 3, PSA 83.35, QED 0.34
Compound (SMILES): Nc1cccc(C[C@@H]2CNC[C@@H]2Oc2cccc(Oc3ccc(Cl)cc3)c2)n1
InChIKey: RHENUISGQBPBKE-VFNWGFHPSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 79500 nM (pChEMBL 4.099999904632568)
Descriptors: MW 395.89, ALogP 4.32, HBA 5, HBD 2, PSA 69.4, QED 0.65
Compound (SMILES): CC(C)(CN1CCCN(C2=Cc3ccccc3Cn3ccnc32)CC1)C(=O)O
InChIKey: MCEBFAPNLMTKDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.49, ALogP 2.86, HBA 5, HBD 1, PSA 61.6, QED 0.88
Compound (SMILES): CC1CN(C2=Cc3ccccc3Cn3ccnc32)CC(C)N1CCC(=O)O
InChIKey: ZXFALDNPMLUADA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.47, ALogP 2.61, HBA 5, HBD 1, PSA 61.6, QED 0.9
Compound (SMILES): C=C(CN1CCN(C2=Cc3ccccc3Cn3ccnc32)CC1)C(=O)O
InChIKey: FSQHSKMGRAIYLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.42, ALogP 2, HBA 5, HBD 1, PSA 61.6, QED 0.85
Compound (SMILES): O=C(O)C1CC(N2CCN(C3=Cc4ccccc4Cn4ccnc43)CC2)C1
InChIKey: MEWLTRGECZFZDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 364.45, ALogP 2.22, HBA 5, HBD 1, PSA 61.6, QED 0.9
Compound (SMILES): Cn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: MZTTZMXOZUZREU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.56, ALogP 2.81, HBA 6, HBD 0, PSA 63.37, QED 0.63
Compound (SMILES): CC(C)Cn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: HFUSFQGTWBGKDU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 475.64, ALogP 3.93, HBA 6, HBD 0, PSA 63.37, QED 0.54
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCO)c3ccccc32)CC1
InChIKey: WGQSWRLDQGXUQL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 463.58, ALogP 2.27, HBA 7, HBD 1, PSA 83.6, QED 0.61
Compound (SMILES): Nc1cccc(C[C@@H]2CNC[C@@H]2Oc2cccc(Oc3ccc(Cl)c(F)c3)c2)n1
InChIKey: ZDKTXUSNJNOZIM-SZNDQCEHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 81800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 413.88, ALogP 4.46, HBA 5, HBD 2, PSA 69.4, QED 0.62
Compound (SMILES): Cc1cc(Oc2cccc(O[C@H]3CNC[C@H]3Cc3cccc(N)n3)c2)ccc1F
InChIKey: UMNBPZTVSUHLQZ-ZHRRBRCNSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 79100 nM (pChEMBL 4.099999904632568)
Descriptors: MW 393.46, ALogP 4.11, HBA 5, HBD 2, PSA 69.4, QED 0.66
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCc2ccc(-c3cccc(F)c3)cc2)c1
InChIKey: YFLMTTKOWRHZTR-OFNKIYASSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.49, ALogP 4.13, HBA 4, HBD 2, PSA 60.17, QED 0.66
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCc2ccc(-c3cccc(Cl)c3)cc2)c1
InChIKey: YSZZSUWUGMYMNW-OFNKIYASSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 55600 nM (pChEMBL 4.25)
Descriptors: MW 407.95, ALogP 4.64, HBA 4, HBD 2, PSA 60.17, QED 0.62
Compound (SMILES): O=C(O)C1CCC(N2CCN(C3=Cc4ccccc4Cn4ccnc43)CC2)CC1
InChIKey: IIRIKFXWBJTDCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.5, ALogP 3, HBA 5, HBD 1, PSA 61.6, QED 0.87
Compound (SMILES): Cc1nc2n(c1C)Cc1ccccc1C=C2N1CCN(CC(C)(C)C(=O)O)CC1
InChIKey: SOXIOTAVNTWQJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 394.52, ALogP 3.09, HBA 5, HBD 1, PSA 61.6, QED 0.86
Compound (SMILES): Cc1cn2c(n1)C(N1CCN(CC(C)(C)C(=O)O)CC1)=Cc1ccccc1C2
InChIKey: JAWGTZDKZCZPKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 380.49, ALogP 2.78, HBA 5, HBD 1, PSA 61.6, QED 0.88
Compound (SMILES): CC(C)(CN1CCN(C2=Cc3ccccc3Cn3cc(Cl)nc32)CC1)C(=O)O
InChIKey: BBQVIKFUQPNVLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 400.91, ALogP 3.12, HBA 5, HBD 1, PSA 61.6, QED 0.85
Compound (SMILES): COCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: ZHXRHBJNZARCMY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.61, ALogP 2.92, HBA 7, HBD 0, PSA 72.6, QED 0.52
Compound (SMILES): CCOCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: FYAWQQTZMXAAFH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.64, ALogP 3.31, HBA 7, HBD 0, PSA 72.6, QED 0.45
Compound (SMILES): CC(C)OCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: CORLLIXOPXNVDA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 505.66, ALogP 3.7, HBA 7, HBD 0, PSA 72.6, QED 0.47
Compound (SMILES): CN1CCN(C(c2ccccc2)c2nnnn2Cc2ccccc2)CC1
InChIKey: FFNIMQCKAVUSKV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.45, ALogP 2.06, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c1
InChIKey: TUMFAAOTAQZRGI-OFNKIYASSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 441.5, ALogP 5.01, HBA 4, HBD 2, PSA 60.17, QED 0.56
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCc2ccc(-c3ccc(F)c(C)c3)cc2)c1
InChIKey: LMRTYEOIBCBKCG-QPPBQGQZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 405.52, ALogP 4.43, HBA 4, HBD 2, PSA 60.17, QED 0.64
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCc2ccc(-c3ccc(F)c(Cl)c3)cc2)c1
InChIKey: OGQBSGICCCNZFV-XXBNENTESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 425.94, ALogP 4.78, HBA 4, HBD 2, PSA 60.17, QED 0.6
Compound (SMILES): CC(C)(CN1CCN(C2=Cc3ccccc3Cn3c(Cl)cnc32)CC1)C(=O)O
InChIKey: TVBIHDSWRDFHAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 400.91, ALogP 3.12, HBA 5, HBD 1, PSA 61.6, QED 0.85
Compound (SMILES): CC(C)(CN1CCN(C2=Cc3ccccc3Cn3cc(F)nc32)CC1)C(=O)O
InChIKey: VMTWXOTZXVFSPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 384.46, ALogP 2.61, HBA 5, HBD 1, PSA 61.6, QED 0.88
Compound (SMILES): COc1cnc2n1Cc1ccccc1C=C2N1CCN(CC(C)(C)C(=O)O)CC1
InChIKey: XNVKJWRHFRDBHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 396.49, ALogP 2.48, HBA 6, HBD 1, PSA 70.83, QED 0.84
Compound (SMILES): O=C(Nc1ccc(F)nc1)[C@@H]1CCC[C@H]1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: GXSZHKDAZDOAIT-HZPDHXFCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R in IGF1R-SAL cells
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 446.49, ALogP 4.13, HBA 7, HBD 3, PSA 112.89, QED 0.38
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCOc3ccccc3)c3ccccc32)CC1
InChIKey: QEXOFWNDNHZFRD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 539.68, ALogP 4.35, HBA 7, HBD 0, PSA 72.6, QED 0.33
Compound (SMILES): CCOCCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: ICHWSWUZDRHGDT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 505.66, ALogP 3.7, HBA 7, HBD 0, PSA 72.6, QED 0.41
Compound (SMILES): CN(C)CCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: JEHMSKUGFGBZMO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically-stimulated guinea pig ileum
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
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: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically-stimulated guinea pig ileum
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
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: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically-stimulated guinea pig ileum
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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: IC50 = 332.4 nM (pChEMBL 6.480000019073486)
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
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 634.04, ALogP 7.3, HBA 5, HBD 1, PSA 74.02, QED 0.17
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(Cc3ccccc3)c3ccccc32)CC1
InChIKey: IVUVZXDTPUJHFC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 509.65, ALogP 4.32, HBA 6, HBD 0, PSA 63.37, QED 0.39
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(Cc3ccccc3Cl)c3ccccc32)CC1
InChIKey: XQUSGRXUDTVJOI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 544.1, ALogP 4.98, HBA 6, HBD 0, PSA 63.37, QED 0.34
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(Cc3cccc(Cl)c3)c3ccccc32)CC1
InChIKey: YOMZERRKMCWALK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 544.1, ALogP 4.98, HBA 6, HBD 0, PSA 63.37, QED 0.34
Compound (SMILES): FC(F)(F)C1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)s2)CCC1
InChIKey: VWGSYATZAOMKDD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 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): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(Cc3ccc(Cl)cc3)c3ccccc32)CC1
InChIKey: JCMLBHBSAUYDRL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 544.1, ALogP 4.98, HBA 6, HBD 0, PSA 63.37, QED 0.34
Compound (SMILES): COc1cccc(Cn2c(=O)n(C3CCN(C(=O)C4CCN(Cc5ccncc5)CC4)CC3)c3ccccc32)c1
InChIKey: LJHSDTNRTCEUNM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 539.68, ALogP 4.33, HBA 7, HBD 0, PSA 72.6, QED 0.35
Compound (SMILES): COc1ccc(Cn2c(=O)n(C3CCN(C(=O)C4CCN(Cc5ccncc5)CC4)CC3)c3ccccc32)cc1
InChIKey: RJIDHAYRLDHKFI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 539.68, ALogP 4.33, HBA 7, HBD 0, PSA 72.6, QED 0.35
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)s1
InChIKey: KBDZMHUBIGWJPD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST3 receptor expressed in human CCL39 cells by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST3 receptor expressed in human CCL39 cells by autoradiography
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST3 receptor expressed in human CCL39 cells by autoradiography
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST3 receptor expressed in human CCL39 cells by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST3 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST3 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST3 receptor expressed in human CCL39 cells by autoradiography
Measurement: IC50 = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1197.4
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccc(-n3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: IFFHPDKLLFCYAG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 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: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at vasopressin 2 receptor
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
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: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at vasopressin 2 receptor
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
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: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
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: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at vasopressin 2 receptor
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
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), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.61, ALogP 7.34, HBA 1, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): O=C(C1CC(=O)N(C2CCCC2)C1)N1CCC(Cc2ccccc2)CC1
InChIKey: WGALQFCQUXNMQY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.49, ALogP 3.26, HBA 2, HBD 0, PSA 40.62, QED 0.83
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 395.59, ALogP 5.95, HBA 2, HBD 1, PSA 44.7, QED 0.59
Compound (SMILES): CCCCC1=NN(C(=O)NC(C)(C)c2ccccc2)CC1c1ccccc1
InChIKey: FPHRJFSIJGQNMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 363.51, ALogP 5.28, HBA 2, HBD 1, PSA 44.7, QED 0.75
Compound (SMILES): CCCCC1=NN(C(=O)NC(C)(C)c2ccc(F)cc2)CC1c1cccc(F)c1
InChIKey: IMCVTIXYEXGOHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 399.49, ALogP 5.56, HBA 2, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): CCCCC1=NN(C(=O)NC(C)(C)c2ccc(F)cc2)CC1c1ccccc1F
InChIKey: PUJGHPNAKVHGMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 399.49, ALogP 5.56, HBA 2, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): CCCCC1=NN(C(=O)NC(C)(C)c2ccccc2)CC1c1ccsc1
InChIKey: HWMVECSQTJCMEI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 369.53, ALogP 5.34, HBA 3, HBD 1, PSA 44.7, QED 0.73
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Cc2ccc([C@]34CNC[C@H]3C4)cc2)cc1
InChIKey: VYMPWSGDTBOYFF-CTNGQTDRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 355.5, ALogP 3.64, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): CN(c1ccc([C@]23CNC[C@H]2C3)cc1)S(=O)(=O)c1ccccc1
InChIKey: KATDCUORFQOJBY-QAPCUYQASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 328.44, ALogP 2.37, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CC(C)c1ccc(CS(=O)(=O)c2ccc([C@]34CNC[C@H]3C4)cc2)cc1
InChIKey: BZKAUGWCSKECDP-CTNGQTDRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 355.5, ALogP 3.64, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc([C@]34CNC[C@H]3C4)cc2)cc1
InChIKey: NZOQVGKUAPXCFT-NQIIRXRSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.52, ALogP 3.69, HBA 3, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): CCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc([C@]34CNC[C@H]3C4)cc2)cc1
InChIKey: PFWVQEFSAUYDCS-GCJKJVERSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 384.55, ALogP 4.04, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCCNc2ccccn2)CC1
InChIKey: BYOLGTZWXRPJPY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 340.47, ALogP 3.1, HBA 5, HBD 1, PSA 40.63, QED 0.75
Compound (SMILES): Clc1cccc(N2CCN(CCCCNc3ccccn3)CC2)c1Cl
InChIKey: HGJYUXFMUSKRHL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 379.33, ALogP 4.4, HBA 4, HBD 1, PSA 31.4, QED 0.72
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCNc3ccccn3)CC2)c1
InChIKey: OUUMIQPKQSKHBW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: Ki = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 378.44, ALogP 4.11, HBA 4, HBD 1, PSA 31.4, QED 0.73
Compound (SMILES): N#CCCc1ccc(OCc2cc(-c3ccccc3)c3ncccc3c2)cc1
InChIKey: LWYVEWRKCBNCFJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human PDE4C
Measurement: IC50 = 1977 nM (pChEMBL 5.699999809265137)
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 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human PDE4C
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
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 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human PDE4C
Measurement: IC50 = 1235 nM (pChEMBL 5.909999847412109)
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 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human PDE4C
Measurement: IC50 = 1115 nM (pChEMBL 5.949999809265137)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.49, ALogP 3.47, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): Fc1ccccc1N1CCN(CCCCNc2ccccn2)CC1
InChIKey: VASIIKBBVSZUHT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 328.43, ALogP 3.24, HBA 4, HBD 1, PSA 31.4, QED 0.79
Compound (SMILES): Cc1ccccc1N1CCN(CCCCNc2ccccn2)CC1
InChIKey: XRDZUZLOELIAOU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 324.47, ALogP 3.4, HBA 4, HBD 1, PSA 31.4, QED 0.79
Compound (SMILES): Cc1cccc(N2CCN(CCCCNc3ccccn3)CC2)c1C
InChIKey: KAPVOFHRIOYFQH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 338.5, ALogP 3.71, HBA 4, HBD 1, PSA 31.4, QED 0.78
Compound (SMILES): Clc1cccc(N2CCN(CCCCNc3ccc4ccccc4n3)CC2)c1Cl
InChIKey: KFOXMHFDNRTETJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
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 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human PDE4C
Measurement: IC50 = 1341 nM (pChEMBL 5.869999885559082)
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 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human PDE4C
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
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 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human PDE4C
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
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 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human PDE4C
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 435.43, ALogP 5.71, HBA 4, HBD 1, PSA 68.65, QED 0.38
Compound (SMILES): CCCCCC1=NN(C(=O)c2cccc3ccccc23)CC1c1ccccc1
InChIKey: PTPBPHTVPYIIMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 370.5, ALogP 6.02, HBA 2, HBD 0, PSA 32.67, QED 0.49
Compound (SMILES): CCCCC1=NN(C(=O)NC(C)(C)c2ccccc2)C(C)(C)C1c1ccccc1
InChIKey: YXUKUJWZXCOFBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 391.56, ALogP 6.06, HBA 2, HBD 1, PSA 44.7, QED 0.64
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCNc3ccc4ccccc4n3)CC2)c1
InChIKey: AMDRAFDQLSKJMW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 428.5, ALogP 5.27, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCNc2nccc3ccccc23)CC1
InChIKey: GVOWTPVTYQMHDU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
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: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
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 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human PDE4C
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as probe
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.54, ALogP 4.54, HBA 4, HBD 1, PSA 50.26, QED 0.8
Compound (SMILES): CCCCC1=NN(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)C(C)(C)C1c1ccccc1
InChIKey: BTHUUYVJKCBODB-CUFOWWEISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 409.62, ALogP 6.34, HBA 2, HBD 1, PSA 44.7, QED 0.61
Compound (SMILES): CCCCCN1N=C(C(=O)NC2C3CC4CC(C3)CC2C4)CC1c1ccccc1
InChIKey: AAWYILVBJLFYNG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.59, ALogP 5.31, HBA 3, HBD 1, PSA 44.7, QED 0.64
Compound (SMILES): Fc1ccccc1N1CCN(CCCCNc2ccc(-c3ccccc3)cn2)CC1
InChIKey: AUOXZICNYGBVPT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 404.53, ALogP 4.9, HBA 4, HBD 1, PSA 31.4, QED 0.54
Compound (SMILES): Clc1cccc(N2CCN(CCCCNc3ccc(-c4ccccc4)cn3)CC2)c1Cl
InChIKey: WRUSBTCFXKDYJC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 455.43, ALogP 6.07, HBA 4, HBD 1, PSA 31.4, QED 0.42
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCNc3ccc(-c4ccccc4)cn3)CC2)c1
InChIKey: UDUOGLZZYDDSKR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 454.54, ALogP 5.78, HBA 4, HBD 1, PSA 31.4, QED 0.44
Compound (SMILES): Fc1ccccc1N1CCN(CCCCNc2cc(-c3ccccc3)ccn2)CC1
InChIKey: YDQYJYPAQZRPCT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 404.53, ALogP 4.9, HBA 4, HBD 1, PSA 31.4, QED 0.54
Compound (SMILES): CCCO[C@H]1CC[C@](C)(N2CCC(N3C(=O)Cc4ccc(C)cc43)CC2)CC1
InChIKey: QSURXDMYUKWSGE-SAIGFBBZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 370.54, ALogP 4.09, HBA 3, HBD 0, PSA 32.78, QED 0.8