lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)[C@@H]1CCC(=O)N1
InChIKey: QYJOOVQLTTVTJY-YFKPBYRVSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) assessed as inhibition of CSF1-stimulated cell growth by cell based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 157.17, ALogP -0.17, HBA 3, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): N#CC1(NC(=O)C(Cc2ccc(Cl)nc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: VTRYBGRQIHBWLL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 444.92, ALogP 3.92, HBA 4, HBD 2, PSA 94.88, QED 0.54
Compound (SMILES): Cc1ccc2c([N+](=O)[O-])ccc(O)c2n1
InChIKey: XYPACLZTPMHPLB-UHFFFAOYSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Non-competitive inhibition of human liver cathepsin H assessed as inhibitory constant for enzyme-inhibitor complex using R-AMC as substrate in presence of pH 6 phosphate buffer by fluorescence assay
Measurement: Ki = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 204.19, ALogP 2.16, HBA 4, HBD 1, PSA 76.26, QED 0.57
Compound (SMILES): CCCCCCCCCCN1CCC(c2cccc(O)c2)C1
InChIKey: FBOQGLSPTCBDLZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 303.49, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)nc1
InChIKey: CKMPXVIBERCSOX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 464.44, ALogP 5.39, HBA 4, HBD 3, PSA 83.12, QED 0.44
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(O)CCO4)CC2)ccc1Br
InChIKey: IAWINFXJHUMAAC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Receptor Binding Assay: [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specifically, 50 ul of [3H] citalopram (final concentration: approximately 2 nM) diluted with SERT buffer, 149 ul of the h-SERT/CHO membrane preparation (40 ug/well in terms of the amount of the protein), and 1 ul of a solution of a test drug dissolved in DMSO were added to prepare 200 ul in total of a solution. This solution was reacted at room temperature for 60 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper coated with a 0.05% aqueous polyethyleneimine solution. The glass fiber filter paper was washed twice with 250 ul of SERT buffer and then transferred to a glass vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 504.47, ALogP 4.79, HBA 5, HBD 1, PSA 51.16, QED 0.5
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CCC(=O)NCCc3ccccc3)c2)NC(=O)N1
InChIKey: PWXKFBLJDGXQBF-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 540.6, ALogP 4.26, HBA 4, HBD 5, PSA 128.01, QED 0.22
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC2)C(C)(C)C)cc1
InChIKey: DKNMIOWXDLCWDG-FUPPJEDESA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VBC (unknown origin) at 50 uM at 10 degC by surface plasmon resonance assay
Measurement: Kd = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 512.68, ALogP 3.03, HBA 6, HBD 3, PSA 111.63, QED 0.53
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccc(Cl)cn2)cc(C(C)(C)O)c1)c1ccc(C(F)(F)F)[n+]([O-])c1
InChIKey: KVJDENFESRCAQM-CYBMUJFWSA-N
Target: UDP-glucuronosyltransferase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22309
Assay: Inhibition of UGT1A1 in human liver microsomes assessed as decrease in estradiol-3 glucuronidation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 479.89, ALogP 4.77, HBA 4, HBD 2, PSA 89.16, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(C)n(Cc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: ZWIDESREADJNST-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 321.38, ALogP 3.33, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): O=C1/C(=C\c2ccc(Cl)cc2)C(C(F)(F)F)=NN1c1ccccc1
InChIKey: BLBAIKOBDXDSEL-UVTDQMKNSA-N
Target: LgtC (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q93EK7
Assay: Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using UDP-Gal/lactose as substrate preincubated for 20 mins with UDP-Gal followed by lactose addition measured after 20 mins in presence of MnCl2
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 350.73, ALogP 4.69, HBA 2, HBD 0, PSA 32.67, QED 0.72
Compound (SMILES): CCOc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: GTWJZXSSCNHGGN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.8, ALogP 3.6, HBA 6, HBD 1, PSA 86.47, QED 0.68
Compound (SMILES): N#Cc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: WVXRMWSXRNMWLL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 320.31, ALogP 2.42, HBA 6, HBD 1, PSA 101.03, QED 0.77
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)Oc1ccc(-c2ccccc2)cc1
InChIKey: DGMLYRGMJHVKNC-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Synergistic agonist activity at human PPARgamma LBD assessed as biotin-labeled PGC1alpha (130 to 154 residues) co-activator recruitment after 1 hr in presence of 0.37 uM rosiglitazone by TR-FRET assay
Measurement: EC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 394.47, ALogP 6.1, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)c2c(N)onc2n1
InChIKey: KCCWVRNMXATDGV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 393.83, ALogP 5.08, HBA 5, HBD 3, PSA 106.07, QED 0.45
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2F)c2ccc(-c3ccc(F)cc3)cc2)ccc1OCC(=O)O
InChIKey: CVWQIFBVCLHZJH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 508.56, ALogP 7.62, HBA 3, HBD 1, PSA 46.53, QED 0.24
Compound (SMILES): O=c1c2ccc(-c3cccs3)nc2[nH]n1-c1ccccc1
InChIKey: UUYOCHUHVNWETF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P58215
Assay: Inhibition of recombinant human LOXL3 expressed in CHO cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.35, ALogP 3.44, HBA 4, HBD 1, PSA 50.68, QED 0.62
Compound (SMILES): N#Cc1nc(Nc2cccc([N+](=O)[O-])c2)nc(NC2CCNCC2)n1
InChIKey: ZBAFFXDNRIXACA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 340.35, ALogP 1.56, HBA 9, HBD 3, PSA 141.69, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OCc3ccccc3)cc1)CC2
InChIKey: RPNKNAGECNQMPS-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 389.5, ALogP 4.84, HBA 4, HBD 0, PSA 30.93, QED 0.58
Compound (SMILES): O=C(CCCCCn1cc(-c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)nn1)NO
InChIKey: NADNYELKQFTDJV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 466.55, ALogP 5.46, HBA 7, HBD 3, PSA 104.96, QED 0.12
Compound (SMILES): COc1ccc(COc2ccc(CNc3cccc(C(=O)O)c3)cc2)cc1
InChIKey: OEODGXYWIGASDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma after 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.41, ALogP 4.58, HBA 4, HBD 2, PSA 67.79, QED 0.61
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1)c1ccccc1
InChIKey: HAKAXIVHVVRKQD-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 35.98 nM (pChEMBL 7.440000057220459)
Descriptors: MW 429.52, ALogP 3.99, HBA 4, HBD 4, PSA 86.38, QED 0.29
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCCCCC(=O)NO)ccc32)c(O)cc1O
InChIKey: FJZVQTFTHCKMPQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using RHKK(Ac) as substrate
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 469.54, ALogP 3.82, HBA 6, HBD 5, PSA 139.2, QED 0.21
Compound (SMILES): CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1
InChIKey: BCQGTFFXCWKNAL-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 417.53, ALogP 2.44, HBA 5, HBD 0, PSA 70.16, QED 0.72
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCCCCC(=O)NO
InChIKey: VCSWKVVNDGIYJO-LJAQVGFWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 549.58, ALogP 3.35, HBA 10, HBD 3, PSA 157.05, QED 0.12
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2COC2)c1
InChIKey: ZDUUJAZQZQAJEO-DENIHFKCSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta6 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.59, ALogP 3.73, HBA 6, HBD 2, PSA 83.92, QED 0.55
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCCc3ccccc3)cc1OC2(C)C
InChIKey: DDDWBLNFJLSGSY-KOONVYFQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human Cb2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP levels
Measurement: EC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 419.57, ALogP 6.38, HBA 4, HBD 1, PSA 51.05, QED 0.26
Compound (SMILES): O=C(NCCCN1CCN(c2ncccn2)CC1)c1cc(Cl)cc(Cl)c1
InChIKey: FJIIQQZRTHPVPO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as reduction in [3H]-DA uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.31, ALogP 2.73, HBA 5, HBD 1, PSA 61.36, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)c1C
InChIKey: GFZZUAFZBKEOHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 347.42, ALogP 3.98, HBA 2, HBD 3, PSA 87.98, QED 0.62
Compound (SMILES): O=C(O)c1cc(-c2ccco2)ccc1O
InChIKey: HLMCSUKQRLAWJT-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of glycolate oxidase in C57BL/6 Agxt1-/- mouse hepatocytes using glycolate as substrate assessed as reduction in oxalate production after 72 hrs
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 204.18, ALogP 2.35, HBA 3, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): CS(=O)(=O)CCn1cc(-c2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3[nH]ccc23)cn1
InChIKey: JFQQBNFAFHCQKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 568.66, ALogP 3.39, HBA 10, HBD 5, PSA 183.99, QED 0.09
Compound (SMILES): Cn1ccc2c(Cc3ccc(-c4nccs4)cc3)cc(C(=O)N[C@@H]3CCOC[C@H]3O)nc21
InChIKey: AUKATKSQEIQIBB-TZIWHRDSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat M1 receptor expressed in CHO cells assessed as increase in calcium mobilization measured after 2.5 mins by Fluo-4-AM dye based assay
Measurement: EC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 448.55, ALogP 3.17, HBA 7, HBD 2, PSA 89.27, QED 0.49
Compound (SMILES): Cc1ccccc1NC(=O)c1c2c(n3ccccc13)C(=O)c1cccnc1C2=O
InChIKey: QRLGVNJFMUHYGF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in N'-formlylkynurenine formation using D-Tryptophan as substrate in presence of aspartate and methylene blue
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 381.39, ALogP 3.67, HBA 5, HBD 1, PSA 80.54, QED 0.51
Compound (SMILES): COc1ccc(COc2ccc(CNc3cccc(OC(C)(C)C(=O)O)c3)c(OCc3ccc(OC)cc3)c2)cc1
InChIKey: GAYGPDMQHMBNJS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma after 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 557.64, ALogP 6.72, HBA 7, HBD 2, PSA 95.48, QED 0.18
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2C(F)(F)F)c2ccc(-c3ccc(F)cc3)cc2)ccc1OCC(=O)O
InChIKey: VATCAZWUKHPBQZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 558.57, ALogP 8.5, HBA 3, HBD 1, PSA 46.53, QED 0.17
Compound (SMILES): CN(C)CC(=O)N1CCCC(Cn2nc(-c3cnn(C)c3)c3c(N)ncnc32)C1
InChIKey: MINVBYABALSTPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 1947 nM (pChEMBL 5.710000038146973)
Descriptors: MW 397.49, ALogP 0.61, HBA 9, HBD 1, PSA 110.99, QED 0.67
Compound (SMILES): O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccc2ccccc2n1
InChIKey: LAKQIQWNNDIGLI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in [3H]-NE uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 1.97, HBA 6, HBD 1, PSA 74.25, QED 0.66
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)C(O)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: KWUYBPPEGTWYTB-WECWCDFJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 485.4 nM (pChEMBL 6.309999942779541)
Descriptors: MW 501.67, ALogP 5.04, HBA 5, HBD 1, PSA 51.16, QED 0.6
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)cccc1-n1cnc2ccccc2c1=O
InChIKey: TXIUPNHPXDVAAM-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 506.61, ALogP 4.82, HBA 5, HBD 3, PSA 114, QED 0.32
Compound (SMILES): CC(=O)NCc1cccc(OC[C@@H](O)CNCCc2ccc(NC(=O)Nc3ccccc3)cc2)c1
InChIKey: ADKLHRQMUXRWQQ-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 476.58, ALogP 3.54, HBA 5, HBD 5, PSA 111.72, QED 0.26
Compound (SMILES): COc1ccc(Nc2c(NCCCCCC(=O)NO)c(=O)c2=O)cc1
InChIKey: WOGPSXAJPRAXBA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using fluorogenic HDAC substrate after 15 mins by fluorimetrc method
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 347.37, ALogP 1.51, HBA 7, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCCCCCCCC(=O)NO
InChIKey: DRNIPRWPICTNKW-YTTGMZPUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 591.66, ALogP 4.52, HBA 10, HBD 3, PSA 157.05, QED 0.09
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)OC(=O)C(C)C)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: NGHKLZNREIXDGF-GNEWWROOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 263.9 nM (pChEMBL 6.579999923706055)
Descriptors: MW 481.63, ALogP 4.26, HBA 6, HBD 0, PSA 57.23, QED 0.57
Compound (SMILES): Cc1nc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: JWYJAXVOVLDVAL-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 488.64, ALogP 4.15, HBA 7, HBD 2, PSA 96.17, QED 0.47
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCCCCCCCC(=O)NO)ccc32)c(O)cc1O
InChIKey: FQLIWEMJPBTPEX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using RHKK(Ac) as substrate
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 511.62, ALogP 4.99, HBA 6, HBD 5, PSA 139.2, QED 0.15
Compound (SMILES): CC(C)n1nc(C#Cc2cccc3cc(-c4ccc(CN5CCN(C)CC5)cc4)ncc23)c2c(N)ncnc21
InChIKey: VUYWDRJRXVAGSK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell proliferation incubated for 48 hrs by MTT assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 516.65, ALogP 4.35, HBA 8, HBD 1, PSA 88.99, QED 0.36
Compound (SMILES): O=C(NCCCN1CCN(c2ccccn2)CC1)c1cccc2ccccc12
InChIKey: VCILBLFRYNCBAY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in [3H]-NE uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 3.18, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): Cc1coc2ncnc(Nc3ccc(N(C)C)cc3)c12
InChIKey: AGTISXVWCFCHFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR activation in human A431 cells pretreated for 60 mins followed by EGF addition and measured after 10 mins by ELISA
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 268.32, ALogP 3.34, HBA 5, HBD 1, PSA 54.19, QED 0.79
Compound (SMILES): CCCN(c1ccc(OC)cc1)c1ncnc2occ(C)c12
InChIKey: LKFFEAZVODAFLR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR activation in human A431 cells pretreated for 60 mins followed by EGF addition and measured after 10 mins by ELISA
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 297.36, ALogP 4.09, HBA 5, HBD 0, PSA 51.39, QED 0.71
Compound (SMILES): NC(=O)c1cccc2c(NCc3ccccc3)nnnc12
InChIKey: UDUAZEMRHDWODF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: AKT/PKB Kinase Assay: In order to measure AKT inhibition in the Caliper Life Sciences LC3000, a TTP Mosquito liquid handling instrument was used to place 125 nl of the appropriate concentration of inhibitor in 100% DMSO (for a dose response curve calculation) into each well of a 384-well plate. To this reaction, the following components were added to a final volume of 12.5 μl:    0.1 ng/μl His-AKT (Full Length) (Invitrogen, Part # P2999, Lot #641228C);    160 μM ATP (Fluka, 02055);    1 mM DTT (Sigma, D0632);    1 mM MgCl2 (Sigma, M1028);    1 μM substrate peptide (sequence FITC-AHA-GRPRTSSFAEG-NH2), synthesized by    Tufts Peptide Synthesis service;    100 mM HEPES pH 7.5 (Calbiochem, 391338); and    0.015% Brij-35 (Sigma, B4184).The reaction was incubated for 90 min at 25° C., and then stopped by the addition of 70 μl of Stop buffer (100 mM HEPES pH 7.5, 0.015% Brij-35, 10 mM EDTA (Sigma, E7889)). The plate was read on a Caliper LC 3000 in an Off-Chip mobility shift assay format, using the following parameters for a 12-sipper chip: screening pressure −2.3 psi, upstream voltage −500, and downstream voltage −3000. These conditions cause unphosphorylated substrate and phosphorylated product peptide to resolve as separate peaks allowing direct measurement of percentage of conversion of substrate to product. The percent conversion was plotted against concentration of inhibitor to produce a sigmoidal dose response curve, from which an IC50 was calculated.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.3, ALogP 1.74, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): Cc1nncn1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: DRMIWPCMCBXOEN-NFBKMPQASA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 474.61, ALogP 3.84, HBA 7, HBD 2, PSA 96.17, QED 0.49
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(CCCCC(=O)NO)cc1
InChIKey: YXJPLEKIYDOIFE-YCNYHXFESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at recombinant human ERalpha expressed in HEK293 cells assessed as inhibition of estradiol-induced YFP-fused SRC1 coactivator recruitment measured after 1 hr in presence of Coelenterazine H by BRET assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 502.66, ALogP 5.92, HBA 5, HBD 3, PSA 82.03, QED 0.12
Compound (SMILES): CC(C)[C@H]1c2ccc(F)cc2CC[C@@]1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1.Cl.Cl
InChIKey: BCCQNBXHUMKLFW-HNQRYHMESA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.65, ALogP 6.03, HBA 4, HBD 1, PSA 58.22, QED 0.35
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1
InChIKey: ADZBMFGQQWPHMJ-RHSMWYFYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 398.49, ALogP 3.56, HBA 7, HBD 3, PSA 96.37, QED 0.61
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccccc2F)c1
InChIKey: VICDONOMNXVSDL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) preincubated with enzyme
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 313.29, ALogP 2.68, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCc2ccccc2)c1
InChIKey: NNMOCDJHJWOBLY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in Escherichia coli using H3K36me2-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.87, ALogP 4.78, HBA 6, HBD 1, PSA 86.47, QED 0.43
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2ccc(O)cc2)c1
InChIKey: YCGATGBJHALDLT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 281.27, ALogP 2.34, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCN(CCF)CC4)cc3OC)n2)c1
InChIKey: UKQCMWMFTKFWKH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR phosphorylation in human A431 cells preincubated for 1 hr followed by EGF stimulation measured after 45 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.6, ALogP 4.09, HBA 8, HBD 4, PSA 123.75, QED 0.29
Compound (SMILES): C[C@@H](C[C@H]1C(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl
InChIKey: FAXNAEOPEXUENY-XKNYDFJKSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77759
Assay: Inhibition of African green monkey SOAT2 isolated from CHO cell microsomes assessed as decrease in [14C]CE synthesis from [14C]oleic acid after 5 mins
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 461.04, ALogP 4.45, HBA 2, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): Cc1ccc(-c2nc(O)c(O)c(C(=O)O)n2)cc1Br
InChIKey: WHVBNKJFDMLSTR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase E89K mutant using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 325.12, ALogP 2.32, HBA 5, HBD 3, PSA 103.54, QED 0.78
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)O[C@H](CF)[C@@H]1F
InChIKey: CZFHVTRHAUEYMV-QIIPPGSGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE1 Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Costar), and after addition of 0.5 μl of the compound of the present invention (DMSO solution) and 1 μl of Recombinant human BACE1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3.5 hours. The substratexpeptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE1 were adjusted to 18 nmol/L and 7.4 nmol/L, respectively, and the reaction was performed in sodium acetate buffer (50 mmol/L sodium acetate, pH 5.0, 0.008% Triton X-100). After the incubation for reaction, 50 μl of 8.0 μg/ml Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer (150 mmol/L K2HPO4-KH2PO4, pH 7.0, 0.008% Triton X-100, 0.8 mol/L KF) was added to each well and left stand at 30° C. for 45 minutes. After then, fluorescence intensity was measured (excitation wavelength: 320 nm, measuring wavelength: 620 nm and 665 nm) using Wallac 1420 multilabel counter (Perkin Elmer life sciences).
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 427.36, ALogP 2.41, HBA 7, HBD 2, PSA 111.72, QED 0.69
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N3CCOC(CCO)C3)c2)NC(=O)N1
InChIKey: NUPZAWWOPRJSMZ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a buffer containing 20 mM HEPES pH 7.0, 5 μM ATP, 2 mM MgCl2, and 0.025% DDM with 50 nM GRK and either 500 nM bROS or 500 nM soluble substrate tubulin in 5 min reactions. The low salt concentration and DDM were used to maximize GRK activity and disrupt small molecule aggregates from forming, respectively. Reactions were quenched with SDS loading buffer, separated via SDS-PAGE, dried and exposed with a phosphorimaging screen prior to quantification via Typhoon imager, as previously reported (see Thal et al., ACS Chemical Biology 7(11):1830-1839 (2012)). Data was analyzed and inhibition curves were fit via GraphPad Prism.
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 536.56, ALogP 2.12, HBA 6, HBD 5, PSA 148.68, QED 0.31
Compound (SMILES): CN1CCN(C(=O)C[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)NC2(C#N)CC2)CC1
InChIKey: OADOPEZAMOOIHQ-QFIPXVFZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.55, ALogP 1.79, HBA 5, HBD 2, PSA 105.54, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DPWDIOOQFGSXIC-YQIYYRDPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: O35659
Assay: Agonist activity at mouse GLP1 receptor expressed in CHO cells assessed as increase in cAMP level by TR-FRET assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 3338.78
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2cccc(F)c2)c1
InChIKey: QKDWURZWFKZKLH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 283.26, ALogP 2.77, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2CCc2ccc(C(=O)NO)cc2)cc1
InChIKey: ODHVUSPRDGLBDO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 389.38, ALogP 4.24, HBA 4, HBD 2, PSA 67.15, QED 0.51
Compound (SMILES): CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(=O)N3CCCC3)c(F)c1)C2
InChIKey: BAJCRGLBSKKOHP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 460.59, ALogP 5.26, HBA 4, HBD 0, PSA 59.08, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1
InChIKey: QKYBZJLEMOZFFU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO cells assessed as reduction of [3H]-5-HT re-uptake preincubated for 10 mins followed by [3H]-5-HT addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 381.52, ALogP 4.55, HBA 4, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): CCC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)NC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)N(C)C
InChIKey: HOXGICVBHXJSEI-BJDJZHNGSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77759
Assay: Inhibition of African green monkey SOAT2 isolated from CHO cell microsomes assessed as decrease in [14C]CE synthesis from [14C]oleic acid after 5 mins
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 491.11, ALogP 5.17, HBA 3, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChIKey: KNIIBCIANRMVRA-SXAZAVRTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 615.48, ALogP 5.72, HBA 9, HBD 2, PSA 136.81, QED 0.2
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: CRJOTIVIHHXBSQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 375.35, ALogP 4.04, HBA 4, HBD 2, PSA 67.15, QED 0.53
Compound (SMILES): CCCCS(=O)(=O)Nc1cc(-c2ccc3ncnc(NCCN(C)C)c3c2)cnc1OC
InChIKey: VDGUUKJODYFDFX-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant N-terminal full length human PI3K p110delta/recombinant untagged full length human p85alpha expressed in baculovirus infected Sf21 insect cells by ELISA
Measurement: IC50 = 101.8 nM (pChEMBL 6.989999771118164)
Descriptors: MW 458.59, ALogP 3.22, HBA 8, HBD 2, PSA 109.34, QED 0.45
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIKey: QIEVBHRUPLMWFP-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of recombinant human BRDT-1 (21 to 137 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 342.42, ALogP 2.97, HBA 4, HBD 1, PSA 68.17, QED 0.79
Compound (SMILES): Cc1ccc(-c2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: LKBZHRSAENXIOI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human N-terminal His-tagged JMJD2A (1 to 350 residues) expressed in Escherichia coli using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 279.3, ALogP 2.94, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4F)n3)c2c1
InChIKey: PLGUCBXOJHSJEN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha in human HCT116 or human DLD1 cells assessed as decrease in AKT phosphorylation at S129 residue after 3 to 24 hrs by Western blot method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 391.41, ALogP 4.14, HBA 6, HBD 2, PSA 92.93, QED 0.53
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: AIFXAXRMMBWMAG-OVLUFEKXSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of (2S,4R)-N-(4-bromobenzyl)-4-hydroxy-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide from VBC E3 ligase (unknown origin) binary complex assessed as inhibition constant by 19F NMR assay
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 992.64, ALogP 7.31, HBA 11, HBD 5, PSA 191.53, QED 0.06
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)O[C@H](C2(F)CC2)[C@@H]1F
InChIKey: IGZKUFGUJFXVMF-TXPKVOOTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.4, ALogP 2.94, HBA 7, HBD 2, PSA 111.72, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: JKHAXURJIZDRKK-VHSSKADRSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Fluorescence Polarization Assay (1% DMSO): Ability of VHL ligands to compete for the HIF 1 a binding site on VCB was determined through a fluorescence polarization competition assay as described in Buckley et al. JACS, 2012, 134, 4465-4468, WO 2013/106643, and US 2014-0356322, which are incorporated herein by reference in their entirety for all purposes (1% DMSO).
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 430.53, ALogP 1.22, HBA 6, HBD 3, PSA 111.63, QED 0.64
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4Cl)n3)c2c1
InChIKey: TXXUEHVGHOFRGC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha in human HCT116 or human DLD1 cells assessed as decrease in AKT phosphorylation at S129 residue after 3 to 24 hrs by Western blot method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 407.86, ALogP 4.65, HBA 6, HBD 2, PSA 92.93, QED 0.5
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(Br)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
InChIKey: QMGHHBHPDDAGGO-IIWOMYBWSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKepsilon (unknown origin)
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1093.2
Compound (SMILES): CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1noc2c1ccc1ccccc12
InChIKey: RURJTHFCGUHOQW-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.42, ALogP 2.93, HBA 7, HBD 1, PSA 99.25, QED 0.51
Compound (SMILES): Nc1nc2cc(-c3ccccc3)cc(-c3cccnc3)c2c(=O)n1CC1CCCO1
InChIKey: MNHMGDDCCBUFLC-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 398.47, ALogP 3.89, HBA 6, HBD 1, PSA 83.03, QED 0.56
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PMKTXPUXWGYQPX-VWLOTQADSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 1104 nM (pChEMBL 5.960000038146973)
Descriptors: MW 464.53, ALogP 4.05, HBA 4, HBD 4, PSA 118.01, QED 0.33
Compound (SMILES): COC(=O)Nc1ccc(-c2cnnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1
InChIKey: VQGKRPKUGUYGOV-BULTVDLSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 581.04, ALogP 5.06, HBA 9, HBD 2, PSA 136.81, QED 0.23
Compound (SMILES): CCC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)NC(=O)/C=C/[C@H](C)C(Cl)(Cl)Cl
InChIKey: ZQVVKTNITFQVMX-JKNZDJNPSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77759
Assay: Inhibition of African green monkey SOAT2 isolated from CHO cell microsomes assessed as decrease in [14C]CE synthesis from [14C]oleic acid after 5 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 446.03, ALogP 5.41, HBA 2, HBD 1, PSA 46.17, QED 0.42
Compound (SMILES): CCCCCN1CCC(c2cccc(O)c2)C1
InChIKey: UXQSBUSPGKCLJW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed in stable HEK cell membranes by radioligand binding assay
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 233.35, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Nc1nc2cc(-c3ccc(CCCc4ccccc4)cc3)cc(CCC(=O)O)c2c(=O)n1CC1CCCO1
InChIKey: MYJBZTCPVQPNGD-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 511.62, ALogP 5.02, HBA 6, HBD 2, PSA 107.44, QED 0.31
Compound (SMILES): N#CC1(NC(=O)[C@@H](Cc2cccnc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: KGWCBORIZBPTEG-JOCHJYFZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.48, ALogP 3.26, HBA 4, HBD 2, PSA 94.88, QED 0.63
Compound (SMILES): Cc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: ROLKCSJSIFETFK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in Escherichia coli using H3K36me2-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.32, ALogP 2.85, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(CN2CCN(C)CC2)cc1)C(=O)NC1(C#N)CCS(=O)(=O)CC1
InChIKey: NSXOUETVXVPOFT-QFIPXVFZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 503.67, ALogP 1.17, HBA 7, HBD 2, PSA 122.61, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCC(N(CC)CC)CC4)cc3OC)n2)c1
InChIKey: MMIVMSNIAOAVSX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR phosphorylation in human A431 cells preincubated for 1 hr followed by EGF stimulation measured after 45 mins by ELISA
Measurement: IC50 = 1013 nM (pChEMBL 5.989999771118164)
Descriptors: MW 558.69, ALogP 5.31, HBA 8, HBD 4, PSA 123.75, QED 0.23
Compound (SMILES): CCCc1cc(-c2ccc(F)cc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: IGPQRKBKNQMIIM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 353.4, ALogP 3.81, HBA 4, HBD 2, PSA 67.15, QED 0.52
Compound (SMILES): CCN(CCO)Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1
InChIKey: RHAMYMXUVZEEJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.5, ALogP 2.44, HBA 9, HBD 3, PSA 107.26, QED 0.42