lovingscience/chembl-v37-raw-activities huggingface dataset:
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)cc1Br
InChIKey: LEODOYNQKMXKRC-UAKXSSHOSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 483.06, ALogP -1.86, HBA 10, HBD 6, PSA 217.84, QED 0.25
Compound (SMILES): CCOc1ccc(/C=C/c2ccccc2)cc1
InChIKey: RLRCWQWSORLJCF-CMDGGOBGSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition Assay: The actual target(s) whereby the most active substituted trans-stilbenes inhibit the TNFα-induced activation of NF-κB remains to be identified. Resveratrol has been shown to suppress the TNF-induced phosphorylation and nuclear translocation of the p65 subunit of NF-κB.38 Both IKKα and IKKβ are able to catalyze the phosphorylation of p65, although through different signaling pathways,39 and are potential targets. Likewise, one or more of the kinases that activate IKK by phosphorylation, in response to TNFα or to the numerous other activators of NF-κB,35 may be the targets.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 224.3, ALogP 4.26, HBA 1, HBD 0, PSA 9.23, QED 0.71
Compound (SMILES): COc1cc(-c2ccccc2)ccc1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: ZHJBQCNJMQLLPC-BDQAORGHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expressed in CHO cells
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): C=C1C(=O)O[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@]23C)[C@@H]1CCC
InChIKey: BIJNHUIMVLZCMI-RHTKSKNDSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 468.68, ALogP 6.05, HBA 4, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@H]4CC)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
InChIKey: GTLJMMKTTKGGNF-CGUOWSHMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 468.68, ALogP 5.91, HBA 4, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@H]4CC(C)C)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O
InChIKey: HTQJMYRTZTVJBH-ZUZXXNHVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 540.79, ALogP 6.3, HBA 5, HBD 3, PSA 86.99, QED 0.24
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@H]4CC)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O
InChIKey: JYMQCRCBGRCJIH-QUTGYNQXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 512.73, ALogP 5.66, HBA 5, HBD 3, PSA 86.99, QED 0.29
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@H]4CC(C)C)CC[C@@H]23)C[C@@H](O)[C@H](OCCCO)[C@@H]1O
InChIKey: LWZYATRPZJUYQF-HNSKWWDTSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 556.78, ALogP 5.68, HBA 6, HBD 3, PSA 96.22, QED 0.18
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2ncccc2c1
InChIKey: IINAREIMNSXDCN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 389.87, ALogP 5.32, HBA 5, HBD 0, PSA 47.78, QED 0.41
Compound (SMILES): CN(C)CC1CN(S(C)(=O)=O)c2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2O1
InChIKey: RPLIABNAPYWRLH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 4168 nM (pChEMBL 5.380000114440918)
Descriptors: MW 531.06, ALogP 3.86, HBA 8, HBD 0, PSA 84.74, QED 0.39
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)OC[C@@H](CN1CCCC1)O2
InChIKey: LXZGGZWBBGPVIA-LJQANCHMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 479.99, ALogP 5, HBA 7, HBD 0, PSA 56.59, QED 0.41
Compound (SMILES): Cc1csc(-c2cccnc2)n1
InChIKey: MOUXQYCTQDNCAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 176.24, ALogP 2.51, HBA 3, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): c1cncc(-c2cc[nH]n2)c1
InChIKey: JJLMOUMOJSUSSX-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 145.17, ALogP 1.47, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): NCCCc1cccnc1
InChIKey: CORPZWBVJRCLMW-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 136.2, ALogP 0.97, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): Cc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: AZLXOEYOOFJHLI-ZOQUXTDFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.19, ALogP -2.31, HBA 10, HBD 6, PSA 217.84, QED 0.27
Compound (SMILES): COc1ccc(/C=C/c2ccccc2F)cc1
InChIKey: ILVFNAZMSMNXJG-RMKNXTFCSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 228.27, ALogP 4, HBA 1, HBD 0, PSA 9.23, QED 0.72
Compound (SMILES): COc1ccc(/C=C/c2cccc(Cl)c2)cc1
InChIKey: QVDBAMQPPFRVEI-AATRIKPKSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition Assay: The actual target(s) whereby the most active substituted trans-stilbenes inhibit the TNFα-induced activation of NF-κB remains to be identified. Resveratrol has been shown to suppress the TNF-induced phosphorylation and nuclear translocation of the p65 subunit of NF-κB.38 Both IKKα and IKKβ are able to catalyze the phosphorylation of p65, although through different signaling pathways,39 and are potential targets. Likewise, one or more of the kinases that activate IKK by phosphorylation, in response to TNFα or to the numerous other activators of NF-κB,35 may be the targets.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 244.72, ALogP 4.52, HBA 1, HBD 0, PSA 9.23, QED 0.72
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@H]1COc2cc3c(cc2O1)CCCC3.Cl
InChIKey: BXAUNYRCMJYSAD-BOXHHOBZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expressed in CHO cells
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 419.52, ALogP 4.54, HBA 5, HBD 1, PSA 48.95, QED 0.57
Compound (SMILES): C=C1C(=O)O[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@]23C)[C@@H]1CCCC
InChIKey: LVBKXEIUPSWVOH-FHGJXSCASA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 482.71, ALogP 6.44, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4CCC)CC[C@@H]23)C[C@@H](O)[C@H](OCCCO)[C@@H]1O
InChIKey: ANMDQTCGJNGDBJ-DHKKCYMHSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 542.76, ALogP 5.43, HBA 6, HBD 3, PSA 96.22, QED 0.19
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@H]4CC)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O
InChIKey: JYMQCRCBGRCJIH-OUUJFSOESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 512.73, ALogP 5.66, HBA 5, HBD 3, PSA 86.99, QED 0.29
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@@H]4CCCC)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
InChIKey: MOILCHAIWOKCMX-IFAOPGIJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 496.73, ALogP 6.69, HBA 4, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): CN(C)Cc1ccc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1
InChIKey: RAXCDNRFFLXBJM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 446.96, ALogP 5.38, HBA 6, HBD 0, PSA 51.02, QED 0.37
Compound (SMILES): C[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: CAQRLZFEWBTCCO-GOSISDBHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 458.57, ALogP 3.06, HBA 5, HBD 2, PSA 84.57, QED 0.61
Compound (SMILES): NCc1cc(-c2cccnc2)n[nH]1
InChIKey: OTHCSWRZZBYQIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition Assay: To gain insight into the selectivity of the synthetic compounds for inhibition of other CYPs, we examined the major CYPs present in human liver. Prior to these studies we showed that the nicotine analogs were quite metabolically stable in the presence of mouse or rat or human liver microsomes (i.e., T1/2>60 mins). That the nicotine analogs showed low or no inhibitory activity against other CYPs suggests that the inhibitors examined selectively inhibited CYP2A6. A typical incubation mixture (final volume 0.25 mL) contained 50 mM Tris or KPhos buffer (pH 7.5), 0.5 mM NADP+, 2.0 mM G6P, 1 U of G6P dehydrogenase and 0.6 mg DETAPAC and the inhibitor was added last to minimize interaction with the protein. After mixing on ice, the reaction was initiated by the addition of substrate and incubated at 37Â° C. with shaking in air. Organic extracts were analyzed by fluorescence (for fluorometric substrates) or injected onto a Hitachi L-7100 system equipped with a Hitachi L-7400 UV detector.
Measurement: IC50 = 66400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 174.21, ALogP 0.93, HBA 3, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): NCc1cc(-c2cccnc2)no1
InChIKey: HQTBIZDUNOAXTD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 1.2, HBA 4, HBD 1, PSA 64.94, QED 0.74
Compound (SMILES): O=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2OP(=O)(O)O)c1=O)c1ccccc1
InChIKey: QTOAFQFXYVDFKV-DTZQCDIJSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 682.25, ALogP -1.03, HBA 15, HBD 7, PSA 317.11, QED 0.1
Compound (SMILES): CCCc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: LNRVNOYVTJQVGH-QCNRFFRDSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.24, ALogP -1.67, HBA 10, HBD 6, PSA 217.84, QED 0.25
Compound (SMILES): COc1ccc(/C=C/c2cccc(F)c2)cc1
InChIKey: DDBIHJHDKFEUKQ-AATRIKPKSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 228.27, ALogP 4, HBA 1, HBD 0, PSA 9.23, QED 0.72
Compound (SMILES): COc1ccc(/C=C/c2ccccc2Cl)cc1
InChIKey: GOKXXIMRVFUOIB-RMKNXTFCSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 244.72, ALogP 4.52, HBA 1, HBD 0, PSA 9.23, QED 0.72
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC1=O
InChIKey: CXNVASKCTNQIAR-WTKIFITDSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 536.67, ALogP 2.54, HBA 6, HBD 5, PSA 128.79, QED 0.4
Compound (SMILES): C=C1C(=O)O[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@]23C)[C@@H]1CC(C)C
InChIKey: KIAZXNZNFQTTGJ-QGYGLREOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 10.25 nM (pChEMBL 7.989999771118164)
Descriptors: MW 482.71, ALogP 6.3, HBA 4, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@H]4CC(C)C)CC[C@@H]23)C[C@@H](O)[C@H](OCCCO)[C@@H]1O
InChIKey: LWZYATRPZJUYQF-AEXYEETBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 556.78, ALogP 5.68, HBA 6, HBD 3, PSA 96.22, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccc(F)cc2)cc1)NC1(C(=O)NCCc2c[nH]c3ccc(F)cc23)CCNCC1
InChIKey: YHSGYGVVJOFKMR-LFYBBSHMSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 558.63, ALogP 4.64, HBA 4, HBD 4, PSA 95.25, QED 0.21
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@H]4CC)CC[C@@H]23)C[C@@H](O)[C@H](OCCCO)[C@@H]1O
InChIKey: FHHSRXLELFLYRG-YGLRTZQYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 528.73, ALogP 5.04, HBA 6, HBD 3, PSA 96.22, QED 0.22
Compound (SMILES): CN(Cc1ccc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1)c1ccccc1
InChIKey: CUOBJGYPCXQATM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 509.03, ALogP 6.95, HBA 6, HBD 0, PSA 51.02, QED 0.25
Compound (SMILES): CN(C)CC1CN(S(=O)(=O)c2ccccc2)c2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2O1
InChIKey: AADSFGMHGXEQDC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 6918 nM (pChEMBL 5.159999847412109)
Descriptors: MW 593.13, ALogP 5.29, HBA 8, HBD 0, PSA 84.74, QED 0.27
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: OEUXFECIJDETRF-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.25, ALogP -1.37, HBA 8, HBD 5, PSA 154.24, QED 0.33
Compound (SMILES): COc1ccc(/C=C/c2cccc(C)c2)cc1
InChIKey: NNMOKTAHHMPZFP-VOTSOKGWSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition Assay: The actual target(s) whereby the most active substituted trans-stilbenes inhibit the TNFα-induced activation of NF-κB remains to be identified. Resveratrol has been shown to suppress the TNF-induced phosphorylation and nuclear translocation of the p65 subunit of NF-κB.38 Both IKKα and IKKβ are able to catalyze the phosphorylation of p65, although through different signaling pathways,39 and are potential targets. Likewise, one or more of the kinases that activate IKK by phosphorylation, in response to TNFα or to the numerous other activators of NF-κB,35 may be the targets.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 224.3, ALogP 4.17, HBA 1, HBD 0, PSA 9.23, QED 0.71
Compound (SMILES): COc1ccc(/C=C/c2ccc(C)cc2)cc1
InChIKey: UKUIMCCHHQZISK-BQYQJAHWSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition Assay: The actual target(s) whereby the most active substituted trans-stilbenes inhibit the TNFα-induced activation of NF-κB remains to be identified. Resveratrol has been shown to suppress the TNF-induced phosphorylation and nuclear translocation of the p65 subunit of NF-κB.38 Both IKKα and IKKβ are able to catalyze the phosphorylation of p65, although through different signaling pathways,39 and are potential targets. Likewise, one or more of the kinases that activate IKK by phosphorylation, in response to TNFα or to the numerous other activators of NF-κB,35 may be the targets.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 224.3, ALogP 4.17, HBA 1, HBD 0, PSA 9.23, QED 0.71
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NCCOc2ccccc2/C=C/CNC1=O
InChIKey: ZVFAGNKUXGGANI-OCFNDUIGSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.58, ALogP 1.61, HBA 5, HBD 4, PSA 108.56, QED 0.57
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4CCCC)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
InChIKey: MOILCHAIWOKCMX-VJXWXENPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 496.73, ALogP 6.69, HBA 4, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@H]4CC)CC[C@@H]23)C[C@@H](O)[C@H](OCCCO)[C@@H]1O
InChIKey: FHHSRXLELFLYRG-FSJAPWLISA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 528.73, ALogP 5.04, HBA 6, HBD 3, PSA 96.22, QED 0.22
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@@H]4C)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
InChIKey: XHGINMPRHPSKTP-SBZAFVPVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 454.65, ALogP 5.52, HBA 4, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@H]4CCC)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
InChIKey: VQVQNWPFJVCLCY-AAJZEELKSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 482.71, ALogP 6.3, HBA 4, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(Cn3ccnc3)ccc2c1
InChIKey: WYERIRXJYQMECS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.96, ALogP 5.56, HBA 7, HBD 0, PSA 65.6, QED 0.34
Compound (SMILES): C[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: CAQRLZFEWBTCCO-SFHVURJKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 458.57, ALogP 3.06, HBA 5, HBD 2, PSA 84.57, QED 0.61
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: KHYOUGAATNYCAZ-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 500.21, ALogP -1.13, HBA 12, HBD 7, PSA 247.3, QED 0.16
Compound (SMILES): Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O
InChIKey: KZSHODFDDQCIMT-ZOQUXTDFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 338.21, ALogP -2.72, HBA 9, HBD 4, PSA 160.45, QED 0.43
Compound (SMILES): C(=C/c1ccc2ccccc2c1)\c1ccccc1
InChIKey: AXGWOAHWOMYXLE-ZHACJKMWSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition Assay: The actual target(s) whereby the most active substituted trans-stilbenes inhibit the TNFα-induced activation of NF-κB remains to be identified. Resveratrol has been shown to suppress the TNF-induced phosphorylation and nuclear translocation of the p65 subunit of NF-κB.38 Both IKKα and IKKβ are able to catalyze the phosphorylation of p65, although through different signaling pathways,39 and are potential targets. Likewise, one or more of the kinases that activate IKK by phosphorylation, in response to TNFα or to the numerous other activators of NF-κB,35 may be the targets.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 230.31, ALogP 5.01, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCC(=O)O)NCCOc2ccccc2/C=C/CNC1=O
InChIKey: AFBRTEYBYRHYCJ-MMHKTENZSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 502.61, ALogP 1.46, HBA 6, HBD 5, PSA 145.86, QED 0.4
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4CCCC)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O
InChIKey: SDLPSDNXKBENPS-ZXEBBCLNSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 540.79, ALogP 6.44, HBA 5, HBD 3, PSA 86.99, QED 0.22
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@H]4CCC)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
InChIKey: VQVQNWPFJVCLCY-OKIFWCEASA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 482.71, ALogP 6.3, HBA 4, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@@H]4C)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O
InChIKey: BAXJCGVWCCLFEQ-MOLWOBNLSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 498.7, ALogP 5.27, HBA 5, HBD 3, PSA 86.99, QED 0.33
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@@H]4CCCC)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O
InChIKey: SDLPSDNXKBENPS-COSMQERESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 540.79, ALogP 6.44, HBA 5, HBD 3, PSA 86.99, QED 0.22
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@H]4CCC)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O
InChIKey: DFRNCUZGNQUXJF-YWVODCHBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 526.76, ALogP 6.05, HBA 5, HBD 3, PSA 86.99, QED 0.25
Compound (SMILES): O=c1c2sc(-c3ccccc3)cc2ncn1-c1ccc2nc(CN3CCOCC3)ccc2c1
InChIKey: HOLXWCGCHGCJEF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 454.56, ALogP 4.49, HBA 7, HBD 0, PSA 60.25, QED 0.4
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCCC3)ccc2c1
InChIKey: QOKPEQZKMJABFG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 473, ALogP 5.91, HBA 6, HBD 0, PSA 51.02, QED 0.33
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)NCC(CN1CCCC1)O2
InChIKey: HYJDZUVIJDAGNE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 479.01, ALogP 5.04, HBA 7, HBD 1, PSA 59.39, QED 0.45
Compound (SMILES): CO[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-QHCPKHFHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O
InChIKey: JHGDTDPUVDFPIL-ZOQUXTDFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 498.17, ALogP -2.49, HBA 13, HBD 6, PSA 253.51, QED 0.2
Compound (SMILES): O=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O)c1ccccc1
InChIKey: BVOHBCXZDSIVFU-DTZQCDIJSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.32, ALogP -1.38, HBA 10, HBD 4, PSA 177.52, QED 0.3
Compound (SMILES): COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1OC.[I-]
InChIKey: SANXPMGEBDLSJX-FERBBOLQSA-M
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Displacement of [I125]apamine from Wistar rat recombinant SK3 channel expressed in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 372.49, ALogP 3.64, HBA 4, HBD 0, PSA 36.92, QED 0.73
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: KAHMEWANVDFFCQ-UQKRIMTDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expressed in CHO cells
Measurement: Ki = 0.4074 nM (pChEMBL 9.390000343322754)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): COc1cccc(-c2ccccc2)c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: AFUDWLGGLABPSJ-FSRHSHDFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expressed in CHO cells
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@H]4CCC)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O
InChIKey: DFRNCUZGNQUXJF-ZLWGEJMXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 526.76, ALogP 6.05, HBA 5, HBD 3, PSA 86.99, QED 0.25
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@@H]4C)CC[C@@H]23)C[C@@H](O)[C@H](OCCCO)[C@@H]1O
InChIKey: PIVOGTGNMOQWGA-TYWBHMOMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 514.7, ALogP 4.65, HBA 6, HBD 3, PSA 96.22, QED 0.25
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCOCC3)ccc2c1
InChIKey: UBGBTGVLKSVQKG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 489, ALogP 5.15, HBA 7, HBD 0, PSA 60.25, QED 0.35
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCCCC3)ccc2c1
InChIKey: UUZGQDHCPMCNHE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 487.03, ALogP 6.3, HBA 6, HBD 0, PSA 51.02, QED 0.3
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)NCC(CN1CC[C@@H](O)C1)O2
InChIKey: LZNGOWRILRYSPJ-MRTLOADZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 495, ALogP 4.01, HBA 8, HBD 2, PSA 79.62, QED 0.45
Compound (SMILES): O=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O)c1ccccc1
InChIKey: BTNPGBJHKRUBLX-DTZQCDIJSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 602.28, ALogP -1.14, HBA 14, HBD 6, PSA 270.58, QED 0.13
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Br
InChIKey: IDPVUMJNEZFMNU-UAKXSSHOSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.08, ALogP -1.97, HBA 8, HBD 5, PSA 171.31, QED 0.36
Compound (SMILES): O=c1cc(O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: UDOBICLZEKUKCV-YXZULKJRSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.18, ALogP -3.03, HBA 9, HBD 6, PSA 191.54, QED 0.31
Compound (SMILES): NC(=S)N/N=C/c1ccc2ccccc2n1
InChIKey: GQSVPIHNHFNXNY-NTUHNPAUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome in intact LnCaP cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 230.3, ALogP 1.4, HBA 3, HBD 2, PSA 63.3, QED 0.46
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: KAHMEWANVDFFCQ-PFEQFJNWSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expressed in CHO cells
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): COc1ccc(-c2ccccc2)cc1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: JHHAAVCPJVMVLF-VEIFNGETSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expressed in CHO cells
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4C)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
InChIKey: XHGINMPRHPSKTP-QUOCNRDSSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 454.65, ALogP 5.52, HBA 4, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4CCCC)CC[C@@H]23)C[C@@H](O)[C@H](OCCCO)[C@@H]1O
InChIKey: ZXYSYUSNYIRWCD-GXJDYJOHSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 556.78, ALogP 5.82, HBA 6, HBD 3, PSA 96.22, QED 0.17
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@@H]4CC)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
InChIKey: GTLJMMKTTKGGNF-KZONNRTRSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 468.68, ALogP 5.91, HBA 4, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@@H]4CCCC)CC[C@@H]23)C[C@@H](O)[C@H](OCCCO)[C@@H]1O
InChIKey: ZXYSYUSNYIRWCD-RJHXIYFLSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 556.78, ALogP 5.82, HBA 6, HBD 3, PSA 96.22, QED 0.17
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@H]4CCC)CC[C@@H]23)C[C@@H](O)[C@H](OCCCO)[C@@H]1O
InChIKey: ANMDQTCGJNGDBJ-TZPSFDNFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 542.76, ALogP 5.43, HBA 6, HBD 3, PSA 96.22, QED 0.19
Compound (SMILES): O=c1c2sc(-c3cccc(Cl)c3)cc2ncn1-c1ccc2nc(CN3CCOCC3)ccc2c1
InChIKey: ZKTZNQNPWORXFR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 489, ALogP 5.15, HBA 7, HBD 0, PSA 60.25, QED 0.35
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)NCC(CN1CC[C@H](O)C1)O2
InChIKey: LZNGOWRILRYSPJ-OYKVQYDMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 495, ALogP 4.01, HBA 8, HBD 2, PSA 79.62, QED 0.45
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Br
InChIKey: IWFHOSULCAJGRM-UAKXSSHOSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor (unknown origin)
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 563.04, ALogP -1.74, HBA 12, HBD 7, PSA 264.37, QED 0.17
Compound (SMILES): Cc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: BBIBNZFXLBFONK-ZOQUXTDFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.21, ALogP -2.43, HBA 8, HBD 5, PSA 171.31, QED 0.37
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cc3ccccc3cc2O1.Cl
InChIKey: FVVZSOKZMFBYMX-FERBBOLQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expressed in CHO cells
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 395.46, ALogP 3.67, HBA 6, HBD 1, PSA 58.18, QED 0.59
Compound (SMILES): COc1cc(-c2ccccc2)ccc1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: ZHJBQCNJMQLLPC-VEIFNGETSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expressed in CHO cells
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4C)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O
InChIKey: BAXJCGVWCCLFEQ-RGRMZUKTSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 498.7, ALogP 5.27, HBA 5, HBD 3, PSA 86.99, QED 0.33
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@H]4CCC)CC[C@@H]23)C[C@@H](O)[C@H](OCCCO)[C@@H]1O
InChIKey: ANMDQTCGJNGDBJ-ODQPUKITSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 542.76, ALogP 5.43, HBA 6, HBD 3, PSA 96.22, QED 0.19
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@@H]4CC)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O
InChIKey: JYMQCRCBGRCJIH-SGHMJPADSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 512.73, ALogP 5.66, HBA 5, HBD 3, PSA 86.99, QED 0.29
Compound (SMILES): O=c1c2sc(-c3ccccc3Cl)cc2ncn1-c1ccc2nc(CN3CCOCC3)ccc2c1
InChIKey: YTJWEQISZQKQQU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 1258 nM (pChEMBL 5.900000095367432)
Descriptors: MW 489, ALogP 5.15, HBA 7, HBD 0, PSA 60.25, QED 0.35
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCC(N4CCCC4)CC3)ccc2c1
InChIKey: XVPLTHLIILJYMD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 556.13, ALogP 6.38, HBA 7, HBD 0, PSA 54.26, QED 0.25
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)NCC(CN1CCOCC1)O2
InChIKey: YIBPPXKCYWGKQV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 495, ALogP 4.27, HBA 8, HBD 1, PSA 68.62, QED 0.46
Compound (SMILES): O=c1cc(O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: MTOPXBLKWYGUFG-YXZULKJRSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.14, ALogP -2.8, HBA 13, HBD 8, PSA 284.6, QED 0.17
Compound (SMILES): CCCc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XPXCQFUBYLUZRO-QCNRFFRDSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.26, ALogP -1.78, HBA 8, HBD 5, PSA 171.31, QED 0.36
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2cc3ccccc3cc2O1.Cl
InChIKey: FVVZSOKZMFBYMX-GMUIIQOCSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expressed in CHO cells
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 395.46, ALogP 3.67, HBA 6, HBD 1, PSA 58.18, QED 0.59
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@@H]1COc2cc3c(cc2O1)CCCC3.Cl
InChIKey: BXAUNYRCMJYSAD-ZMBIFBSDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expressed in CHO cells
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 419.52, ALogP 4.54, HBA 5, HBD 1, PSA 48.95, QED 0.57
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4C)CC[C@@H]23)C[C@@H](O)[C@H](OCCCO)[C@@H]1O
InChIKey: PIVOGTGNMOQWGA-WFCJIKSJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 514.7, ALogP 4.65, HBA 6, HBD 3, PSA 96.22, QED 0.25
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4CC(C)C)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
InChIKey: PWDFUTZVBZEMCB-YXBKHNFUSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 496.73, ALogP 6.54, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@@H]4CC(C)C)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
InChIKey: PWDFUTZVBZEMCB-VVQYMDQPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 496.73, ALogP 6.54, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@H]4CCCC)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
InChIKey: MOILCHAIWOKCMX-SNBIKVMGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 496.73, ALogP 6.69, HBA 4, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): O=c1c2sc(-c3ccc(Br)cc3)cc2ncn1-c1ccc2nc(CN3CCOCC3)ccc2c1
InChIKey: BSBRXYUAVXEZQQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 533.45, ALogP 5.26, HBA 7, HBD 0, PSA 60.25, QED 0.32
Compound (SMILES): CN1CCN(CC2CNc3cc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)ccc3O2)CC1
InChIKey: RCVZWTDSDJVWOI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 508.05, ALogP 4.19, HBA 8, HBD 1, PSA 62.63, QED 0.45