lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]([C@H](C)O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: YUALYRLIFVPOHL-VPLUBSIMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1xPBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6-His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.42, ALogP 5.69, HBA 3, HBD 2, PSA 77.84, QED 0.54
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]8OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PHIUHBOJEMIHQZ-YAPWIAIGSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase after 2 to 24 hrs by WST1 dye based fondaparinux assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 2078.08
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: OTAYFQWOFJKZFY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.48, ALogP 5.03, HBA 6, HBD 1, PSA 109.24, QED 0.52
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1nnc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: OXGQQGFOOMMLIH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.55, ALogP 5.5, HBA 6, HBD 1, PSA 96.1, QED 0.48
Compound (SMILES): CC(=O)N1CCN(CCN2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2nn(C(C)C)c4ccccc24)C3)CC1
InChIKey: ZQMXTDPQEHZTBG-KOUNCHBCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 466.63, ALogP 2.51, HBA 6, HBD 1, PSA 73.71, QED 0.71
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CC2CN(c3ccncc3)CC2C1
InChIKey: VORKZGMPBYXFTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.56, ALogP 1.85, HBA 6, HBD 0, PSA 86.71, QED 0.59
Compound (SMILES): CCN1CCN(c2nc(C)nc3sc(-c4ccccc4)cc23)CC1
InChIKey: CWQYMWNABHHDQG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 338.48, ALogP 3.81, HBA 5, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): N=C1/C(=C\c2ccc(O)c(O)c2)C(=O)N=C2SC(c3ccc(O)cc3)=NN12
InChIKey: FKGLDYLQFIXPLH-CRKOOCFNSA-N
Target: Protein tyrosine phosphatase type IVA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93096
Assay: Inhibition of PRL1
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.39, ALogP 2.47, HBA 7, HBD 4, PSA 129.57, QED 0.47
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1
InChIKey: CDOOFZZILLRUQH-GDLZYMKVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 596.76, ALogP 5.14, HBA 8, HBD 2, PSA 99.57, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: ZTUJNJAKTLHBEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 606.7, ALogP 4.76, HBA 9, HBD 2, PSA 95.63, QED 0.28
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: NRCCYFAMXZIJSC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.14, ALogP 3.35, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): COc1cccc(-n2nc(C(=O)O)cc2-c2ccc(C3CCCCC3)c(Cl)c2)c1
InChIKey: BNALUYKEGYUHQC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at LPA5 receptor in human washed platelets assessed as inhibition of hexadecyl-LPA-induced platelet aggregation after 3 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.9, ALogP 5.95, HBA 4, HBD 1, PSA 64.35, QED 0.56
Compound (SMILES): COCCNC(=O)c1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cn2c1C
InChIKey: SACVGFNKAAPQIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as accumulation of ADP
Measurement: Ki = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 412.45, ALogP 0.29, HBA 10, HBD 2, PSA 132.79, QED 0.55
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1c[nH]c2cccc(Br)c12
InChIKey: OKWGZHUSGHQEKM-BJMVGYQFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1c[nH]c2c(Br)cccc12
InChIKey: HKHSOMJOSUNVTP-BJMVGYQFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 1422 nM (pChEMBL 5.849999904632568)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C
InChIKey: GBAMAYLRKACPQW-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]way100635 from human recombinant 5HT1A receptor stably expressed in CHO cells
Measurement: Ki = 4608 nM (pChEMBL 5.340000152587891)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1C
InChIKey: WNMPRXNFNSOTPV-LFYBBSHMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1C
InChIKey: VSPGPYWFKMQZFL-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor stably expressed in HEK cells
Measurement: Ki = 2306 nM (pChEMBL 5.639999866485596)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3cccc(Br)c23)C1=O
InChIKey: IQJBDRJDMXGXFH-OSNXYGPASA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-In CHO cells
Measurement: Ki = 7828 nM (pChEMBL 5.110000133514404)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3c(Br)cccc23)C1=O
InChIKey: MDTKNEDEHYXCRY-OSNXYGPASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 3013 nM (pChEMBL 5.519999980926514)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C
InChIKey: ORMRVPRSUUACQQ-ZLJHMRGVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]way100635 from human recombinant 5HT1A receptor stably expressed in CHO cells
Measurement: Ki = 6927 nM (pChEMBL 5.159999847412109)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1C
InChIKey: ZBFOHUZFNZHQKR-QYRFSWOLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]way100635 from human recombinant 5HT1A receptor stably expressed in CHO cells
Measurement: Ki = 2513 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3cc(Br)ccc23)N1C
InChIKey: VYHAVOQJOITAEQ-QYRFSWOLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 1239 nM (pChEMBL 5.909999847412109)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1C
InChIKey: QARBEZKONJGYPQ-ZLJHMRGVSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor stably expressed in HEK cells
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: LPGBXHWIQNZEJB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.42, ALogP 5.4, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc21
InChIKey: JQOIRTDBHMDWMT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret V804L mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 277.33, ALogP 2.39, HBA 5, HBD 1, PSA 69.62, QED 0.69
Compound (SMILES): CC1CCC(Nc2ccc(I)cc2Cl)=N1
InChIKey: KLIBTBNNCGHLPY-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane incubated for 30 mins by gamma counting method
Measurement: Ki = 0.1778 nM (pChEMBL 9.75)
Descriptors: MW 334.59, ALogP 3.94, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3cccc(Br)c23)N1
InChIKey: VRBLZQPTWBRDKL-YHYXMXQVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor stably expressed in 3T3 cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)N1
InChIKey: DUQKAXNRVJCRQH-WCIBSUBMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3c(Br)cccc23)N1
InChIKey: SPRYLBSGZYATLJ-YHYXMXQVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN
InChIKey: BUPRVECGWBHCQV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 411.46, ALogP 3.61, HBA 5, HBD 2, PSA 76.18, QED 0.69
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)CCCC[C@H]2C)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: OWTKXGJQTDOPBT-OZDXXITHSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 625.72, ALogP 4.28, HBA 9, HBD 2, PSA 148.9, QED 0.24
Compound (SMILES): CC[C@@H]1CCCC[C@@]1(O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: JLRDMSUQFUWACS-XACWCOMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 639.74, ALogP 4.67, HBA 9, HBD 2, PSA 148.9, QED 0.22
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)CCCC[C@@H]2C)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: OWTKXGJQTDOPBT-UPQXCHJVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 625.72, ALogP 4.28, HBA 9, HBD 2, PSA 148.9, QED 0.24
Compound (SMILES): CC[C@@H]([C@H](C)O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: YUALYRLIFVPOHL-VPLUBSIMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1×PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag™-TrxA-6×His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3. All assay conditions remained the same as described above, with the exception of the following changes in reagent concentrations: 0.2 nM GST-hMDM2 (1-188), 0.5 nM biotinylated-p53 (1-83), 0.18 nM SA-XLent, and 100 mM KF.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 478.42, ALogP 5.69, HBA 3, HBD 2, PSA 77.84, QED 0.54
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: OTAYFQWOFJKZFY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.48, ALogP 5.03, HBA 6, HBD 1, PSA 109.24, QED 0.52
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1nnc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: OXGQQGFOOMMLIH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.55, ALogP 5.5, HBA 6, HBD 1, PSA 96.1, QED 0.48
Compound (SMILES): CC(=O)N1CCN(CCN2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2nn(C(C)C)c4ccccc24)C3)CC1
InChIKey: ZQMXTDPQEHZTBG-KOUNCHBCSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 receptor
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 466.63, ALogP 2.51, HBA 6, HBD 1, PSA 73.71, QED 0.71
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CC2CN(c3ccncc3)CC2C1
InChIKey: VORKZGMPBYXFTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic M4 receptor assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.56, ALogP 1.85, HBA 6, HBD 0, PSA 86.71, QED 0.59
Compound (SMILES): CCN1CCN(c2nc(C)nc3sc(-c4ccccc4)cc23)CC1
InChIKey: CWQYMWNABHHDQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at CB1 receptor in rat cerebellar homogenates assessed as inhibition of CP-55,940-stimulated [35S]GTPgamma binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.48, ALogP 3.81, HBA 5, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): N=C1/C(=C\c2ccc(O)c(O)c2)C(=O)N=C2SC(c3ccc(O)cc3)=NN12
InChIKey: FKGLDYLQFIXPLH-CRKOOCFNSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of PRL3
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 380.39, ALogP 2.47, HBA 7, HBD 4, PSA 129.57, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: ZTUJNJAKTLHBEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Competitive inhibition of BTK by TR-FRET based competitive assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 606.7, ALogP 4.76, HBA 9, HBD 2, PSA 95.63, QED 0.28
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: NRCCYFAMXZIJSC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.14, ALogP 3.35, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): COc1cccc(-n2nc(C(=O)O)cc2-c2ccc(C3CCCCC3)c(Cl)c2)c1
InChIKey: BNALUYKEGYUHQC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 receptor in human isolated platelets assessed as inhibition of TRAP-induced platelet aggregation after 3 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.9, ALogP 5.95, HBA 4, HBD 1, PSA 64.35, QED 0.56
Compound (SMILES): COCCNC(=O)c1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cn2c1C
InChIKey: SACVGFNKAAPQIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha E542K mutant by HTRF assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 412.45, ALogP 0.29, HBA 10, HBD 2, PSA 132.79, QED 0.55
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1c[nH]c2c(Br)cccc12
InChIKey: HKHSOMJOSUNVTP-BJMVGYQFSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-In CHO cells
Measurement: Ki = 1323 nM (pChEMBL 5.880000114440918)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C
InChIKey: GBAMAYLRKACPQW-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-In CHO cells
Measurement: Ki = 1454 nM (pChEMBL 5.840000152587891)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1C
InChIKey: WNMPRXNFNSOTPV-LFYBBSHMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1C
InChIKey: VSPGPYWFKMQZFL-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 2208 nM (pChEMBL 5.659999847412109)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3cccc(Br)c23)C1=O
InChIKey: IQJBDRJDMXGXFH-OSNXYGPASA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human recombinant 5HT1D receptor expressed in HEKT cells
Measurement: Ki = 6835 nM (pChEMBL 5.170000076293945)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3c(Br)cccc23)C1=O
InChIKey: MDTKNEDEHYXCRY-OSNXYGPASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]way100635 from human recombinant 5HT1A receptor stably expressed in CHO cells
Measurement: Ki = 1812 nM (pChEMBL 5.739999771118164)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C
InChIKey: ORMRVPRSUUACQQ-ZLJHMRGVSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-In CHO cells
Measurement: Ki = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1C
InChIKey: ZBFOHUZFNZHQKR-QYRFSWOLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1C
InChIKey: QARBEZKONJGYPQ-ZLJHMRGVSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-In CHO cells
Measurement: Ki = 6913 nM (pChEMBL 5.159999847412109)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: LPGBXHWIQNZEJB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: GPCR PRESTO-Tango dose-response in agonist mode with target: FFAR4
Measurement: EC50 = 4662.06 nM (pChEMBL 5.329999923706055)
Descriptors: MW 364.42, ALogP 5.4, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc21
InChIKey: JQOIRTDBHMDWMT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret S891A mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 277.33, ALogP 2.39, HBA 5, HBD 1, PSA 69.62, QED 0.69
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3cccc(Br)c23)N1
InChIKey: VRBLZQPTWBRDKL-YHYXMXQVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)N1
InChIKey: DUQKAXNRVJCRQH-WCIBSUBMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3c(Br)cccc23)N1
InChIKey: SPRYLBSGZYATLJ-YHYXMXQVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN
InChIKey: BUPRVECGWBHCQV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 411.46, ALogP 3.61, HBA 5, HBD 2, PSA 76.18, QED 0.69
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: OTAYFQWOFJKZFY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.48, ALogP 5.03, HBA 6, HBD 1, PSA 109.24, QED 0.52
Compound (SMILES): CC(=O)N1CCN(CCN2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2nn(C(C)C)c4ccccc24)C3)CC1
InChIKey: ZQMXTDPQEHZTBG-KOUNCHBCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor
Measurement: Ki < 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 466.63, ALogP 2.51, HBA 6, HBD 1, PSA 73.71, QED 0.71
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CC2CN(c3ccncc3)CC2C1
InChIKey: VORKZGMPBYXFTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.56, ALogP 1.85, HBA 6, HBD 0, PSA 86.71, QED 0.59
Compound (SMILES): CCN1CCN(c2nc(C)nc3sc(-c4ccccc4)cc23)CC1
InChIKey: CWQYMWNABHHDQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at CB1 receptor in rat cerebellar homogenates assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.48, ALogP 3.81, HBA 5, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: ZTUJNJAKTLHBEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 606.7, ALogP 4.76, HBA 9, HBD 2, PSA 95.63, QED 0.28
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: NRCCYFAMXZIJSC-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in yeast cells using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 301.14, ALogP 3.35, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): COc1cccc(-n2nc(C(=O)O)cc2-c2ccc(C3CCCCC3)c(Cl)c2)c1
InChIKey: BNALUYKEGYUHQC-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.9, ALogP 5.95, HBA 4, HBD 1, PSA 64.35, QED 0.56
Compound (SMILES): COCCNC(=O)c1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cn2c1C
InChIKey: SACVGFNKAAPQIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha E545K mutant by HTRF assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 412.45, ALogP 0.29, HBA 10, HBD 2, PSA 132.79, QED 0.55
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C
InChIKey: GBAMAYLRKACPQW-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor stably expressed in HEK cells
Measurement: Ki = 1409 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1C
InChIKey: VSPGPYWFKMQZFL-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-In CHO cells
Measurement: Ki = 1425 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3cccc(Br)c23)C1=O
InChIKey: IQJBDRJDMXGXFH-OSNXYGPASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 2762 nM (pChEMBL 5.559999942779541)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3c(Br)cccc23)C1=O
InChIKey: MDTKNEDEHYXCRY-OSNXYGPASA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HEKT cells
Measurement: Ki = 1223 nM (pChEMBL 5.909999847412109)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C
InChIKey: ORMRVPRSUUACQQ-ZLJHMRGVSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human recombinant 5HT1D receptor expressed in HEKT cells
Measurement: Ki = 2552 nM (pChEMBL 5.590000152587891)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1C
InChIKey: ZBFOHUZFNZHQKR-QYRFSWOLSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1C
InChIKey: QARBEZKONJGYPQ-ZLJHMRGVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: LPGBXHWIQNZEJB-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.42, ALogP 5.4, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc21
InChIKey: JQOIRTDBHMDWMT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret M918T mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 277.33, ALogP 2.39, HBA 5, HBD 1, PSA 69.62, QED 0.69
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3cccc(Br)c23)N1
InChIKey: VRBLZQPTWBRDKL-YHYXMXQVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): CC(=O)N1CCN(CCN2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2nn(C(C)C)c4ccccc24)C3)CC1
InChIKey: ZQMXTDPQEHZTBG-KOUNCHBCSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in a cell line expressing receptor at 10 fold physiological-level assessed as cAMP accumulation
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.63, ALogP 2.51, HBA 6, HBD 1, PSA 73.71, QED 0.71
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CC2CN(c3ccncc3)CC2C1
InChIKey: VORKZGMPBYXFTH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CPY1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.56, ALogP 1.85, HBA 6, HBD 0, PSA 86.71, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: ZTUJNJAKTLHBEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 606.7, ALogP 4.76, HBA 9, HBD 2, PSA 95.63, QED 0.28
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: NRCCYFAMXZIJSC-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in yeast cells using 7-ethoxyresorufin as substrate by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 301.14, ALogP 3.35, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): COCCNC(=O)c1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cn2c1C
InChIKey: SACVGFNKAAPQIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant by HTRF assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 412.45, ALogP 0.29, HBA 10, HBD 2, PSA 132.79, QED 0.55
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C
InChIKey: GBAMAYLRKACPQW-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor stably expressed in 3T3 cells
Measurement: Ki = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1C
InChIKey: VSPGPYWFKMQZFL-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3cccc(Br)c23)C1=O
InChIKey: IQJBDRJDMXGXFH-OSNXYGPASA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HEKT cells
Measurement: Ki = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3c(Br)cccc23)C1=O
InChIKey: MDTKNEDEHYXCRY-OSNXYGPASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C
InChIKey: ORMRVPRSUUACQQ-ZLJHMRGVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 1856 nM (pChEMBL 5.730000019073486)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1C
InChIKey: QARBEZKONJGYPQ-ZLJHMRGVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: LPGBXHWIQNZEJB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 364.42, ALogP 5.4, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc21
InChIKey: JQOIRTDBHMDWMT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret V804M mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 277.33, ALogP 2.39, HBA 5, HBD 1, PSA 69.62, QED 0.69
Compound (SMILES): CC(=O)N1CCN(CCN2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2nn(C(C)C)c4ccccc24)C3)CC1
InChIKey: ZQMXTDPQEHZTBG-KOUNCHBCSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: 5-HT4C receptor-mediated exchange of GDP for europium labeled GTP (pEC50)
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 466.63, ALogP 2.51, HBA 6, HBD 1, PSA 73.71, QED 0.71
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CC2CN(c3ccncc3)CC2C1
InChIKey: VORKZGMPBYXFTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 463.56, ALogP 1.85, HBA 6, HBD 0, PSA 86.71, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: ZTUJNJAKTLHBEX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 606.7, ALogP 4.76, HBA 9, HBD 2, PSA 95.63, QED 0.28
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: NRCCYFAMXZIJSC-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human liver CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by EROD assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 301.14, ALogP 3.35, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): COCCNC(=O)c1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cn2c1C
InChIKey: SACVGFNKAAPQIB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Herg fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.45, ALogP 0.29, HBA 10, HBD 2, PSA 132.79, QED 0.55
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C
InChIKey: GBAMAYLRKACPQW-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3cccc(Br)c23)C1=O
InChIKey: IQJBDRJDMXGXFH-OSNXYGPASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C
InChIKey: ORMRVPRSUUACQQ-ZLJHMRGVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: LPGBXHWIQNZEJB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 364.42, ALogP 5.4, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC(=O)N1CCN(CCN2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2nn(C(C)C)c4ccccc24)C3)CC1
InChIKey: ZQMXTDPQEHZTBG-KOUNCHBCSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Agonist activity at 5HT4 receptor in guinea pig colon assessed as longitudinal muscle plexus contraction
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.63, ALogP 2.51, HBA 6, HBD 1, PSA 73.71, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: ZTUJNJAKTLHBEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 606.7, ALogP 4.76, HBA 9, HBD 2, PSA 95.63, QED 0.28
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: NRCCYFAMXZIJSC-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human liver CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by EROD assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 301.14, ALogP 3.35, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C
InChIKey: GBAMAYLRKACPQW-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3cccc(Br)c23)C1=O
InChIKey: IQJBDRJDMXGXFH-OSNXYGPASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]way100635 from human recombinant 5HT1A receptor stably expressed in CHO cells
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C
InChIKey: ORMRVPRSUUACQQ-ZLJHMRGVSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HEKT cells
Measurement: Ki = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: LPGBXHWIQNZEJB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in Flp-In TREx293 cells by calcium assay
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 364.42, ALogP 5.4, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: ZTUJNJAKTLHBEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of human FGR
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 606.7, ALogP 4.76, HBA 9, HBD 2, PSA 95.63, QED 0.28
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: NRCCYFAMXZIJSC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 301.14, ALogP 3.35, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: LPGBXHWIQNZEJB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMA4
Assay: Agonist activity at mouse GPR120
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 364.42, ALogP 5.4, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: ZTUJNJAKTLHBEX-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of human BMX
Measurement: IC50 = 62.04 nM (pChEMBL 7.210000038146973)
Descriptors: MW 606.7, ALogP 4.76, HBA 9, HBD 2, PSA 95.63, QED 0.28