lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2COC2)c1)c1cccnc1N1CCC2(CC1)CC2
InChIKey: LVCRCMUWFAVMLF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in Trichoplusia ni insect cells assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by ATP addition and further incubated for 15 mins by ADP-Glo reagent based assay
Measurement: IC50 = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.53, ALogP 2.89, HBA 6, HBD 1, PSA 88.6, QED 0.79
Compound (SMILES): O=c1ccc2ccc(Cc3c(O)c4cc(O)c(O)cc4oc3=O)cc2o1
InChIKey: BIILNDNTRBMXPU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta (unknown origin)
Measurement: IC50 = 94800 nM (pChEMBL 4.019999980926514)
Descriptors: MW 352.3, ALogP 2.61, HBA 7, HBD 3, PSA 121.11, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3cccc(OC(F)(F)F)c3)n2)cc1
InChIKey: OUCUIXBBQQPXIS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 13.33 nM (pChEMBL 7.880000114440918)
Descriptors: MW 378.31, ALogP 3.01, HBA 6, HBD 2, PSA 89.27, QED 0.53
Compound (SMILES): N/C(=N\S(=O)(=O)C1CCCCC1)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: LHPPQKCKTGZCRY-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 506.46, ALogP 4.91, HBA 4, HBD 2, PSA 102.37, QED 0.37
Compound (SMILES): O=C(O)CCCc1ccc(OCC2=C(c3ccc4c(c3)CCCC4)CCCC2)cc1
InChIKey: RSFYJPCTHYAWGQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: BRET assay: Beta (β) arrestin 2 Interaction Assay (BRET assay) was performed using CHO-K1 cells stably expressing the GPR120 receptor using β-galactosidase (Beta gal) enzyme fragment complementation assay. The measurement of GPR120 activation upon agonist activation was directly provided by β-arrestin recruitment. One day before the β-arrestin 2 assay, CHO-K1 cells were seeded and incubated overnight at 37° C. in a 5% CO2 humidified atmosphere. Cells were treated with the test compounds in the various concentrations ranging from 30 μM to 1 nM and incubated for 2 hours for GPCR (GPR120) activation. Extent of Arrestin recruitment was measured by adding detection reagents for Beta gal complementation assay and was further incubated for 1 hour. The chemi-luminescent signal was detected on Polar Star (BMG Labtech). The dose-response curve was analyzed using Sigma Plot/Graph Pad. The EC50 (concentration of the test compounds where 50% of compounds' maximal activity is observed) values were calculated from the dose-response curve.
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 404.55, ALogP 6.38, HBA 2, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(c1ccccc1)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WEDHPTACEOKKBX-UFYKXHCUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 539.51 nM (pChEMBL 6.269999980926514)
Descriptors: MW 358.48, ALogP 5.17, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(c2ccc(O)cc2)CC1
InChIKey: NUROFXSQUMCECU-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 310.4, ALogP 2.72, HBA 3, HBD 2, PSA 52.57, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCN(c3nc(N4CCCC4)nc4c3CCCC4)CC2)cc1
InChIKey: CLFKCBOPZNBSFC-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 6008.8 nM (pChEMBL 5.21999979019165)
Descriptors: MW 447.63, ALogP 4.22, HBA 5, HBD 0, PSA 52.57, QED 0.71
Compound (SMILES): N#C[C@@H]1C[C@H](c2cccs2)CN1C(=O)[C@@H](N)CF
InChIKey: YARCQOCKZYBROF-GUBZILKMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 267.33, ALogP 1.25, HBA 4, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): O=c1c2cnc(Nc3ccc(N4CCNCC4)cc3)cc2ncn1-c1c(Cl)cccc1Cl
InChIKey: QAKSTGZZCMUGDV-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 467.36, ALogP 4.24, HBA 7, HBD 2, PSA 75.08, QED 0.47
Compound (SMILES): Cc1noc(-c2ccc(-c3ccc(CC(=O)O)c4c3CCC4)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIKey: KLQRMJSKKJLJSV-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells
Measurement: EC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 531.01, ALogP 7.4, HBA 5, HBD 2, PSA 101.66, QED 0.26
Compound (SMILES): CCOC(=O)c1cnn2c(=O)c(C(=O)NC(C)(C)C)n[nH]c12.[NaH]
InChIKey: YOGDGFNFSDJNGQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 = 48130 nM (pChEMBL 4.320000171661377)
Descriptors: MW 307.31, ALogP 0.12, HBA 7, HBD 2, PSA 118.45, QED 0.78
Compound (SMILES): CCCCCCCCCC[C@@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)c1ccccc1
InChIKey: XAGGTRYSDSBYRX-FPOVZHCZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) assessed as inhibition constant using Mca-Pro-Leu-Gly-Dpa-Ala-Arg-NH2 substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by fluorimetric analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 419.57, ALogP 3.63, HBA 4, HBD 4, PSA 107.53, QED 0.2
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3cccc4ccccc34)CC2CN(C)C)c1
InChIKey: GWWQSZZYTWGWRT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 432.56, ALogP 3.69, HBA 4, HBD 1, PSA 53.01, QED 0.65
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43CBr)[C@@H]1CCC2=O
InChIKey: XEBUQLCLYOZENI-BGJMDTOESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.3, ALogP 4.24, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): COc1ccc(C(=O)N2CCCc3cc(NS(=O)(=O)c4cc(Cl)c(C)cc4OC)ccc32)cc1
InChIKey: HTJMUXRHNIRVEE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 501, ALogP 5.06, HBA 5, HBD 1, PSA 84.94, QED 0.51
Compound (SMILES): Cc1nc2cc(-c3cc(NS(C)(=O)=O)ccc3Oc3ccc(F)cc3)ccc2[nH]c1=O
InChIKey: IQVYTEICNSTDSK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 102.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 439.47, ALogP 4.2, HBA 5, HBD 2, PSA 101.15, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)[C@@H](O)[C@H]1O
InChIKey: HJCPHTUCSUVWNC-KFAHYOAQSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Inhibition of full-length human DNMT2 expressed in bacteria using tRNA-Asp as substrate and 3H-SAM as cosubstrate by tritium incorporation assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 570.52, ALogP -1.43, HBA 14, HBD 5, PSA 263.15, QED 0.14
Compound (SMILES): Nc1ncnc2c1ncn2[C@]12C[C@H](O)[C@@H](CO)[C@@H]1C2
InChIKey: OXVNWUDHLNBZRB-GLTNYXDESA-N
Target: Sodium/nucleoside cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00337
Assay: Inhibition of human CNT1
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 261.29, ALogP -0.5, HBA 7, HBD 3, PSA 110.08, QED 0.67
Compound (SMILES): O=C(c1ccccc1)C1(N2CCN(Cc3ccccc3)CC2)CCOC2(CCCC2)C1
InChIKey: KOTAUKMMTMZZBN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cells membrane incubated for 60 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 418.58, ALogP 4.55, HBA 4, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): O=C(O)c1cncc(C#Cc2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: FCHIJSFYXRGTDY-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 428.47, ALogP 4.13, HBA 4, HBD 2, PSA 96.36, QED 0.48
Compound (SMILES): Cc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)c(C)c1
InChIKey: NMMAFNFVPLTFPH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 473.64, ALogP 4.77, HBA 5, HBD 1, PSA 76.07, QED 0.65
Compound (SMILES): Cc1cc(Nc2cc(C(F)(F)F)nc(Oc3ccc([N+](=O)[O-])cc3)n2)n[nH]1
InChIKey: MLBGIKSUBDVUFJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 380.29, ALogP 3.97, HBA 7, HBD 2, PSA 118.86, QED 0.51
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCOCC1
InChIKey: QBTADTBBDBDQNC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 540.71, ALogP 2.98, HBA 9, HBD 2, PSA 122.91, QED 0.26
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(CN(C)CCc2cnn(-c3nccc4c(=O)[nH]cnc34)c2)c1
InChIKey: PQJJDKDPHAZPEX-VMPITWQZSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 486.58, ALogP 2.23, HBA 8, HBD 2, PSA 112.04, QED 0.33
Compound (SMILES): C[C@@H]1CC[C@@]2(OC1)OC1CC3C4CC=C5[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](C)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@H]6O[C@H]6O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]6O)CCC[C@]5(C)C4CC[C@]3(C)C1[C@@H]2C
InChIKey: MFLIVMLMNSYGNU-HKUZPKBZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from CXCR3 in human PBMC cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 869.05, ALogP 1.24, HBA 16, HBD 8, PSA 235.68, QED 0.17
Compound (SMILES): CCOc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCCC3)cc1)C2=O
InChIKey: UEXLOTFOJDXOMW-KQWNVCNZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 393.48, ALogP 4.57, HBA 5, HBD 0, PSA 48, QED 0.65
Compound (SMILES): CC(C)N1CCN(CCN2c3ccccc3Sc3ccccc32)CC1
InChIKey: NJRJBFRZXSLLBJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 1905 nM (pChEMBL 5.71999979019165)
Descriptors: MW 353.54, ALogP 4.32, HBA 4, HBD 0, PSA 9.72, QED 0.81
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n([C@H]5C=CCCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: JJEGWIJBJXWVDU-QHCPKHFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 3432 nM (pChEMBL 5.460000038146973)
Descriptors: MW 540.67, ALogP 3.98, HBA 10, HBD 2, PSA 104.34, QED 0.35
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)cc3F)c2cc1C(N)=O
InChIKey: VOBRHACDFXTQMQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type rearranged during transfection kinase (unknown origin) preincubated for 1 hr followed by addition of development agent incubated for 1 hr measured by FRET-based Z'-Lyte assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 584.65, ALogP 5.45, HBA 8, HBD 3, PSA 133.39, QED 0.25
Compound (SMILES): CC(C)CC(CC(=O)NO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCCN)C(C)(C)C
InChIKey: LMIQCBIEAHJAMZ-RMTCENKZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of mouse ADAM17 expressed in HEK293 cells overexpressed with ACE2 assessed as inhibition of ACE2 shedding incubated for 65 mins in presence of PMA by immunoblotting assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.54, ALogP -0.35, HBA 6, HBD 6, PSA 162.65, QED 0.2
Compound (SMILES): Cc1nc2c(c(-c3cc(C(N)=O)c(O)c(F)c3F)cn2CC(=O)Nc2cc(N3CCN(C)C[C@@H]3C)nc(F)c2Cl)c(=O)n1C
InChIKey: KQPBJSNLDBRVNH-LBPRGKRZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 633.03, ALogP 2.76, HBA 10, HBD 3, PSA 151.61, QED 0.27
Compound (SMILES): CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]34[C@@H](O[C@@H]2C(C)(C)O1)[C@H](O)C[C@@]1(C)[C@@]4(O)CC[C@H]2C[C@@]3(O)c4c(CC5OC5(C)C)cccc4N[C@@]3(O)[C@@]21C
InChIKey: IDILDTWSMXAWQK-OYSVWAFASA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of SOAT1 (unknown origin)
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 653.81, ALogP 3.42, HBA 10, HBD 5, PSA 145.7, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)c2cc3ccccc3n(C)c2=O)cc1
InChIKey: VVTXVOYXCYIENF-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at EGFP-tagged human AhR transfected in HEK293 cells assessed as induction of nuclear translocation incubated for 45 mins by fluorescence based assay
Measurement: EC50 = 0.0971 nM (pChEMBL 10.010000228881836)
Descriptors: MW 292.34, ALogP 3.1, HBA 3, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CNC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(C)=O)C(C)(C)C)c1ccc(-c2scnc2C)cc1
InChIKey: DHJHMRSRAVXNPQ-MDAIXWLXSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) incubated for 60 mins by FP based binding assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 543.69, ALogP 1.92, HBA 7, HBD 4, PSA 140.73, QED 0.4
Compound (SMILES): COc1ccc(N/C(C)=C\C(=O)Nc2nccs2)cc1
InChIKey: PSDSTBQRQGJBSH-KTKRTIGZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 by colorimetric enzyme immunoassay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 289.36, ALogP 3.11, HBA 5, HBD 2, PSA 63.25, QED 0.83
Compound (SMILES): COCCCO[C@H]1CN(c2ccc(O[C@@H]3CCN(c4cc(OC)ncc4Cl)C[C@H]3C)cc2)[C@@H](CC(=O)O)[C@@H]1C
InChIKey: CEBGUURUAFCIGS-UAVGYUILSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 562.11, ALogP 4.76, HBA 8, HBD 1, PSA 93.59, QED 0.37
Compound (SMILES): CCCC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: AJFJTDQUMLLUNW-SPAGYVKCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1749.85 nM (pChEMBL 5.760000228881836)
Descriptors: MW 326.48, ALogP 5.03, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(NCc3ccccc3)CC2)c(C)c1
InChIKey: SEISGAHKMOISPP-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP (unknown origin)
Measurement: IC50 = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 372.53, ALogP 3.55, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3cccnc3)n2)cc1
InChIKey: UAHGDLSBKSPPAC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 27.89 nM (pChEMBL 7.550000190734863)
Descriptors: MW 295.3, ALogP 1.51, HBA 6, HBD 2, PSA 92.93, QED 0.56
Compound (SMILES): O=C(c1ccc2c(c1)[nH]c(=O)c1ccnn12)N1CCN(C2CCCC2)CC1
InChIKey: ZHLYJXAARBPMSN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.44, ALogP 1.88, HBA 5, HBD 1, PSA 73.71, QED 0.75
Compound (SMILES): Cc1c(C(=O)N[C@H](C(N)=O)C(C)C)nn(-c2ccccc2)c1-n1cccc1
InChIKey: JNPDXIRLPZHGQQ-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 1059 nM (pChEMBL 5.96999979019165)
Descriptors: MW 365.44, ALogP 2.21, HBA 5, HBD 2, PSA 94.94, QED 0.7
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CC(=O)OCCOc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1)c1cccc(OC)c1
InChIKey: IDBPZWFHFXNHLJ-YPKPFQOOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorometric assay
Measurement: IC50 = 33030 nM (pChEMBL 4.480000019073486)
Descriptors: MW 749.79, ALogP 8.44, HBA 12, HBD 1, PSA 129.24, QED 0.04
Compound (SMILES): Cc1cccc(CO[C@H]2CCCN(Cc3ccc4c(cnn4C)c3)C2)n1
InChIKey: VCMKCHSDBNMEKX-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 1283 nM (pChEMBL 5.889999866485596)
Descriptors: MW 350.47, ALogP 3.46, HBA 5, HBD 0, PSA 43.18, QED 0.71
Compound (SMILES): COc1cc(F)cc(-c2cnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)c1
InChIKey: HKYPZLWCPQWHRL-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 468.53, ALogP 5.22, HBA 6, HBD 2, PSA 95.4, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCCCN(C)Cc1ccc(O)cc1
InChIKey: DZRJUXUROORQOH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 25780 nM (pChEMBL 4.590000152587891)
Descriptors: MW 436.6, ALogP 6.03, HBA 5, HBD 1, PSA 54.7, QED 0.25
Compound (SMILES): C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC2CCOCC2)CC1
InChIKey: XQQDBZMGCZKRNS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin)
Measurement: IC50 = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 561.44, ALogP 5.93, HBA 7, HBD 1, PSA 85.81, QED 0.28
Compound (SMILES): N#Cc1ccc([C@H]2C[C@@H]2NC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccc(C#N)cc5)[C@H](C(=O)N[C@@H]5C[C@H]5c5ccc(C#N)cc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccc(C#N)cc2)cc1
InChIKey: USDBWVAPGJYVNU-MPNKUKEUSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1009.14
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc3c(c2)B(O)OC3)n1
InChIKey: VMAFWSVSXUHWKY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human wild type ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus-infected Sf21 cells using LANCE Ultra ULight-PolyGT substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 563.9
Compound (SMILES): COc1cccc(-c2ncn(Cc3ccc(C(=O)NO)cc3)n2)c1
InChIKey: MTTTUAGWZBACAL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 11.49 nM (pChEMBL 7.940000057220459)
Descriptors: MW 324.34, ALogP 2.12, HBA 6, HBD 2, PSA 89.27, QED 0.55
Compound (SMILES): C=CC(=O)N1CCC[C@H](n2nc(C(=O)c3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1
InChIKey: SCSKESFIGNPXKD-SFHVURJKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 489.58, ALogP 2.24, HBA 8, HBD 1, PSA 127.31, QED 0.42
Compound (SMILES): O=C1CCc2cc(NC(=O)c3sc(N4CCNCC4)nc3-c3cccc(F)c3)ccc2N1
InChIKey: RWSLPHBDZBEFLC-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of full length human ALDH1A3 using propionaldehyde as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of NAD by luminescence microplate reader analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 451.53, ALogP 3.5, HBA 6, HBD 3, PSA 86.36, QED 0.57
Compound (SMILES): Cc1ccnc(C)c1
InChIKey: JYYNAJVZFGKDEQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of His tagged UHRF1 tandem Tudor domain (unknown origin) using biotinylated-H3K9me3 peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 107.16, ALogP 1.7, HBA 1, HBD 0, PSA 12.89, QED 0.49
Compound (SMILES): CCCCNc1nc(N)nc(C)c1Cc1cc(CC(=O)OC)ccc1OC
InChIKey: NDNZWYMPRYTKEJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.47, ALogP 2.89, HBA 7, HBD 2, PSA 99.36, QED 0.52
Compound (SMILES): Cc1ccncc1-c1cccc2c(-c3ccccc3)csc12
InChIKey: DKFMPQWYTOAJCQ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 301.41, ALogP 5.94, HBA 2, HBD 0, PSA 12.89, QED 0.45
Compound (SMILES): CC(C)(C)c1cccc(CNC(=O)[C@@H](N)Cc2c[nH]cn2)c1
InChIKey: LFSYEYWUPNGARB-HNNXBMFYSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 300.41, ALogP 1.89, HBA 3, HBD 3, PSA 83.8, QED 0.79
Compound (SMILES): CC(C)(O)CCc1cc2c(cn1)cnn2-c1ccnc(N)n1
InChIKey: ALIRJZMHZOULMK-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 16850 nM (pChEMBL 4.769999980926514)
Descriptors: MW 298.35, ALogP 1.5, HBA 7, HBD 2, PSA 102.74, QED 0.76
Compound (SMILES): CN1C(=S)N(c2ccccc2)C(=O)/C1=C\c1ccc(N(C)CCCO)cc1O
InChIKey: YFDZIYYMSKMRAQ-QGOAFFKASA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.5, ALogP 2.82, HBA 5, HBD 2, PSA 67.25, QED 0.58
Compound (SMILES): CC1(C)CCN(Cc2ccc(C(=O)NC[C@@]3(O)CCCN(c4cc(NCc5ccccc5)ncn4)C3)c(O)c2)CC1
InChIKey: PWYRDVXYAOGDNK-YTTGMZPUSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 558.73, ALogP 4.18, HBA 8, HBD 4, PSA 113.85, QED 0.31
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)c(Cl)c1
InChIKey: YRIOGNMYDXRINF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 436.92, ALogP 2.72, HBA 4, HBD 2, PSA 103.78, QED 0.72
Compound (SMILES): O=C(O)c1ccc(CCc2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: POJDKGBXWFSTOF-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 431.51, ALogP 5.12, HBA 3, HBD 2, PSA 83.47, QED 0.43
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)C2CCC(F)(F)C2)c1
InChIKey: HNRLJYOIIWONBJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 456.88, ALogP 5.42, HBA 4, HBD 2, PSA 83.98, QED 0.54
Compound (SMILES): CC1(C)SSC[C@@H](C(N)=O)NC(=O)[C@H]1NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1
InChIKey: IUYJJVLYMDSHNJ-ABGSUWOOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 1044.32
Compound (SMILES): Cc1ccccc1CO[C@H]1CCCN(Cc2ccc3c(cnn3C)c2)C1
InChIKey: LQPXVZLXNDSSPM-NRFANRHFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 349.48, ALogP 4.06, HBA 4, HBD 0, PSA 30.29, QED 0.7
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCCCN)OC(=O)CCCCCCCCCCC
InChIKey: ZHSNTESEOCQILJ-FIRIVFDPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 629.99, ALogP 7.2, HBA 8, HBD 3, PSA 133.74, QED 0.05
Compound (SMILES): O=C(Nc1cnccc1-c1cc(F)ccc1F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: ZAGLHDIYLNNWJL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 394.38, ALogP 4.02, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(C(=O)N4CCNCC4)cc3)nc12
InChIKey: BBSWOZYEQBJUFW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 474.95, ALogP 4.15, HBA 7, HBD 3, PSA 103.27, QED 0.41
Compound (SMILES): C=CC(=O)N1CCCCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cccc1c2
InChIKey: NBGDQYHRGGXOGN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR d746-750/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 465.6, ALogP 6.72, HBA 5, HBD 1, PSA 63.05, QED 0.32
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCC2CCNCC2)cc1
InChIKey: ZLUCFJCTDXPLIY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 439.6, ALogP 3.65, HBA 7, HBD 3, PSA 102.16, QED 0.36
Compound (SMILES): O=C1NCCCCCc2cccc(n2)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)O1
InChIKey: UWTDELSJNFJLQH-DZGCQCFKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 355.44, ALogP 3.64, HBA 5, HBD 3, PSA 91.93, QED 0.67
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3cn[nH]c3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: PGHQZTRVFGYJMD-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 584.7, ALogP 4.2, HBA 7, HBD 3, PSA 94.75, QED 0.3
Compound (SMILES): Cn1ccc2ccc(-c3cc(Nc4cnccc4C(=O)NC4CCOCC4)cc4nccnc34)cc21
InChIKey: PNSFFJLFHRNWQC-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human HCT-116 cells assessed as inhibition of glucose induced lactate production by absorbance based analysis
Measurement: IC50 = 13490 nM (pChEMBL 4.869999885559082)
Descriptors: MW 478.56, ALogP 4.84, HBA 7, HBD 2, PSA 93.96, QED 0.38
Compound (SMILES): CC(C)(CC(=O)N1CCN(c2ccc(O)cn2)CC1)c1ccc(Cl)cc1
InChIKey: BEMNJXDVNVPNTB-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 373.88, ALogP 3.46, HBA 4, HBD 1, PSA 56.67, QED 0.89
Compound (SMILES): O=C(N1CCN2CCC1CC2)n1nc(-n2cc(C(F)(F)F)cn2)c2c1CCC2
InChIKey: XEPVAKYJQNHUIL-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human fibroblast
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 394.4, ALogP 2.32, HBA 6, HBD 0, PSA 59.19, QED 0.75
Compound (SMILES): NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(CC(=O)O)cc2)CC1
InChIKey: MHXICYJVWPVGLT-BXBRYHBFSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 437.54, ALogP 2.74, HBA 4, HBD 4, PSA 121.52, QED 0.48
Compound (SMILES): C=C1C(=O)O[C@H]2C1CCC(C)=C1CC[C@@](C)(O)[C@@H]12
InChIKey: RDJAFOWISVMOJY-ZBVJJQAHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin)
Measurement: AC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 248.32, ALogP 2.36, HBA 3, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): O=C(N1CCN2CCC1CC2)n1nc(-n2cc(C(F)(F)F)cn2)c2c1[C@H]1C[C@H]1C2
InChIKey: BPVFCROOILGYEK-FZMZJTMJSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human fibroblast
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 406.41, ALogP 2.5, HBA 6, HBD 0, PSA 59.19, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(/C(=N/O)c3ccccc3)CC2)cc1
InChIKey: NHBYSWSQAAJYDR-HTXNQAPBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 360.44, ALogP 1.29, HBA 5, HBD 2, PSA 99.23, QED 0.37
Compound (SMILES): COc1cc(F)cc2c(N3CCN4c5c(F)cccc5OCC4C3)c(C#N)nnc12
InChIKey: WXVYORSFYSHIOF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGluR7
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 409.4, ALogP 2.88, HBA 7, HBD 0, PSA 74.51, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)nn2)cc1
InChIKey: MYAHNUIYYOOZEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 38.22 nM (pChEMBL 7.420000076293945)
Descriptors: MW 503.5, ALogP 2.07, HBA 9, HBD 1, PSA 154.55, QED 0.31
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccc3ccccc23)C(C)C)CC1
InChIKey: VXRMYHCWMSBVKB-CQTOTRCISA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 expressed in Escherichia coli BL21 assessed as inhibition constant using AL5 as substrate by continuous chromogenic assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 655.8, ALogP 4.03, HBA 6, HBD 3, PSA 137.15, QED 0.18
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccc4c(ccn4C)c3)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: CYESCIXRHMVHNV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 512.62, ALogP 4.34, HBA 9, HBD 3, PSA 99.58, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: BYCKRUAKYBKAJO-UOIOEVMJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 959.21, ALogP -1.4, HBA 12, HBD 13, PSA 361.8, QED 0.03
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC(C)C)c1F)C(=O)CN(C)C
InChIKey: CDPXCLHUPZEOQN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 303.8 nM (pChEMBL 6.519999980926514)
Descriptors: MW 608.72, ALogP 3.81, HBA 10, HBD 1, PSA 125.04, QED 0.2
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2C(F)(F)F)CC1
InChIKey: DODADZMFXZGOMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 447.89, ALogP 5.31, HBA 5, HBD 1, PSA 44.29, QED 0.59
Compound (SMILES): N#Cc1ccc(C(C(=O)NCCc2ccc(O)cc2)N2C(=O)C3Cc4ccc(O)cc4CN3C(=O)C2CC2CCCCC2)cc1
InChIKey: IGZYWHKODCUJOM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase by spectrophotometric method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 606.72, ALogP 4.5, HBA 6, HBD 3, PSA 133.97, QED 0.35
Compound (SMILES): CC(N)CSc1ccccc1Br
InChIKey: XMESUEMHHXBQHT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by fluorescence spectrophotometry analysis
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 246.17, ALogP 2.89, HBA 2, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2Cl)cn1
InChIKey: TVARIYLSKVWCHN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 364.82, ALogP 1.92, HBA 7, HBD 2, PSA 115.79, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: XFAPFAAZEZMALN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated for 2 hrs followed by EGF stimulation by immune assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 583.69, ALogP 4.71, HBA 10, HBD 2, PSA 113.85, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccc4cc[nH]c4c3)n2)ccc1N1CCN(C)CC1
InChIKey: FTUBJFSTQHOKJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 547.46, ALogP 5.08, HBA 7, HBD 4, PSA 101.21, QED 0.24
Compound (SMILES): CC1=C(c2ccccc2)C1C(=O)NC(Cc1ccc2ccccc2c1)c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: WATURWXLRXTLBM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using MDA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET analysis
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 539.56, ALogP 7.41, HBA 4, HBD 1, PSA 68.02, QED 0.23
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCC(c2ccccc2)CC1
InChIKey: SDBDJKBDVUHIHD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 614.84, ALogP 5.53, HBA 8, HBD 2, PSA 113.68, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@]1(Cc2ccc(O)cc2)CC(=O)N2[C@H]1SC[C@H]2C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OCPUVTLIVXGFKZ-FDBCUYJZSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [I125I]AngII form AT1 receptor in rat liver membrane incubated for 1.5 hrs by gamma counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1074.23
Compound (SMILES): CC(C)(O)C12CC(C1)N(c1cc(-n3ncc4ccc([C@]5(C#N)CC56CC6)cc43)ncn1)C2
InChIKey: GGXPLAVPWWUICR-XTEKXTAFSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged human LRRK2 G2019S mutant using LRRKtide peptide preincubated for 15 mins followed by substrate addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 426.52, ALogP 3.5, HBA 7, HBD 1, PSA 90.86, QED 0.69
Compound (SMILES): CCN1CCCN(C(=O)c2nn(-c3ccc(OC)cc3)c3c2COCC3)CC1
InChIKey: DAOKLQOWWIRVLT-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of Glucosylceramide synthase (unknown origin) using C6-ceramide and UDP-glucose as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by UDP-Glo luminometer analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 384.48, ALogP 2.12, HBA 6, HBD 0, PSA 59.83, QED 0.81
Compound (SMILES): CC(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YHCARYOWLPOIJH-FQEVSTJZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]SP binding to human neurokinin receptor 1 expressed in CHO cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 484.4, ALogP 5.22, HBA 3, HBD 1, PSA 62.4, QED 0.41
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)NC(=O)OC(C)(C)C(N)=O)c(Cl)c1Cl
InChIKey: WYDGCJTUSQAGJG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease assessed as inhibition constant
Measurement: Ki = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 431.27, ALogP 3.04, HBA 6, HBD 2, PSA 124.79, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HCNMRGIEDIBDSF-FQZVCFEXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Activation of human 3X-HA N-tagged OTR expressed in CHO-K1 cells incubated for 10 mins by cell Western assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 1221.29
Compound (SMILES): Oc1cc(-c2ncc3c(N4CCCC5(CC(O)C5)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)c(F)ccc2c1
InChIKey: ILIDEQMFKUPQBJ-SGNOVDSTSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged KRAS G12D mutant (unknown origin) using biotinylated KRPep-2d as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 623.65, ALogP 5.66, HBA 8, HBD 2, PSA 94.84, QED 0.28
Compound (SMILES): CCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN(C)C)cc1
InChIKey: IWXYLDSTQUXYJP-QHCPKHFHSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 485.67, ALogP 3.74, HBA 8, HBD 3, PSA 113.6, QED 0.24
Compound (SMILES): CCN1Cc2cc(F)ccc2OCC(C)(C)NC(=O)c2cnc3ccc1nn23
InChIKey: FHHIXXMZXSGLSU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 383.43, ALogP 2.8, HBA 6, HBD 1, PSA 71.76, QED 0.7
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1F
InChIKey: BJBQASWPUALPOY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 419.26, ALogP 3.89, HBA 5, HBD 1, PSA 85.36, QED 0.8
Compound (SMILES): NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4ccccc4)cc23)CC1
InChIKey: NIMMXUAPTUQCNC-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 415.49, ALogP 5.77, HBA 3, HBD 1, PSA 42.15, QED 0.46
Compound (SMILES): O=C(c1cccc(C(F)(F)F)n1)C1(N2CCN(Cc3ccccc3)CC2)CCOC2(CCCC2)C1
InChIKey: GCTOGNGLOSXOBN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cells membrane incubated for 60 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 487.57, ALogP 4.96, HBA 5, HBD 0, PSA 45.67, QED 0.56