lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](c3ccco3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: KTTHSKOMJCSCIK-XHASWMJYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of recombinant human FKBP12 expressed in Escherichia coli using succinyl-Ala-Phe-Pro-Phe-4-nitroanilide as substrate measured after 5 to 10 mins by spectrophotometric method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 950.22, ALogP 7.54, HBA 13, HBD 3, PSA 199.34, QED 0.14
Compound (SMILES): Cn1c(-c2cc3c(s2)CNCC3)nc2c(C(N)=O)cc(F)cc21
InChIKey: MHEGXLWYODUJMQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 330.39, ALogP 2.19, HBA 5, HBD 2, PSA 72.94, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3)cc1[N+](=O)[O-])CC2
InChIKey: QSURNYUOMLRKGS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 420.47, ALogP 4.54, HBA 6, HBD 1, PSA 85.07, QED 0.47
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: XSDZPPRQLIZLDG-IYARVYRRSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 505.09, ALogP 4.55, HBA 9, HBD 3, PSA 104.12, QED 0.4
Compound (SMILES): Cc1[nH][nH]c(=O)c1C(c1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)c1c(C)[nH][nH]c1=O
InChIKey: BQGHNNRRDLZNDB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 458.47, ALogP 2.42, HBA 5, HBD 4, PSA 140.67, QED 0.33
Compound (SMILES): COc1cccc(-c2nc3ccccn3c2CN2CCN(C(=O)C3CCC3)CC2)c1
InChIKey: OPEBNCNKTDGSBT-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.51, ALogP 3.45, HBA 5, HBD 0, PSA 50.08, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(-c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1
InChIKey: XXYKRCSYXPGUHH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human Gal4-fused RXRalpha expressed in HEK293T cells after 12 to 14 hrs by dual-Glo luciferase reporter gene assay
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 310.44, ALogP 5.65, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(F)c(F)c3)CC2)cc(C(C)(C)C)c1O
InChIKey: PIAQBVLTUJMIOG-CSKARUKUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 512.69, ALogP 6.7, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): Nc1nc2oc3ccc(CCC4CCCC4)cc3c(=O)c2cc1C(=O)O
InChIKey: SOEXKGMRDDYHFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinase Assays: Kinase assays are commonly used for determining the ability of a small molecule to inhibit enzyme activity. By measuring the degree of phosphorylation of a substrate at varying concentrations of inhibitor, the concentration of inhibitor resulting in 50% enzymatic activity (IC50) can be obtained. The IC50 is defined as the inflection point of the sigmoidal graph obtained when plotting substrate phosphorylation vs. inhibitor concentration. Experiments were conducted during development of embodiments herein using radiolabeled ATP to detect substrate phosphorylation in the presence of amlexanox analogs to determine the potency (IC50) of said analogs.TBK1 (residues 1-657) and IKKε (residues 1-655) were purified from insect cells to ≥90% purity by coomassie staining. Reactions containing 50 nM TBK1 or IKKε, 7 μM myelin basic protein (MBP), and inhibitor in reaction buffer (50 mM HEPES pH 7.5, 10 mM NaCl, 10 mM MgCl2, 1 mM DTT) were initiated with 5 μM ATP spiked with [γ-32P]-ATP and allowed to proceed for 30 minutes at room temperature. Reactions were quenched with SDS gel loading dye, run on 4-15% SDS-PAGE gels, and imaged on phosphorimaging screens. Band intensities corresponding to phosphorylated MBP were quantified with ImageQuant and the data analyzed in Prism 6. Dose-response assay band intensities were normalized and fit to a sigmoidal dose-response equation with the Hill slope fixed at −1 and the top constrained to 100.
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 352.39, ALogP 3.74, HBA 5, HBD 2, PSA 106.42, QED 0.69
Compound (SMILES): Cc1cccc(/C=C/CN(C)Cc2ccc3c(c2)OCCO3)c1.Cl
InChIKey: LUSCWCPQZGVVAU-KQGICBIGSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 309.41, ALogP 3.91, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): COC(=O)CCNC(=O)[C@H](C[C@]1(O)C(=O)Nc2ccccc21)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIKey: YYXYHYRRFURMCH-LXKGQYCBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 745.83, ALogP 2.6, HBA 10, HBD 6, PSA 210.49, QED 0.12
Compound (SMILES): COc1cccc(CN(C(=O)c2ccc(-c3ccccc3)cc2)c2ccc(C(=O)O)cc2)c1
InChIKey: YROQOCHOVZZFBR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 isolated from microsomes of interleukin-1 beta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 437.5, ALogP 5.91, HBA 3, HBD 1, PSA 66.84, QED 0.39
Compound (SMILES): CC1CC(C(=O)Nc2nc3ccc(Br)cc3s2)CC(C)(C)C1
InChIKey: WQYBWHRVRJWCOS-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 381.34, ALogP 5.46, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1ccc(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1
InChIKey: SGQSKNQNPMZMFV-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by dinitrosalicylic acid color reagent based assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.45, ALogP 2.41, HBA 5, HBD 0, PSA 83.76, QED 0.59
Compound (SMILES): COc1cc(/C=C/C(=O)N(CCCC2CCN(Cc3ccccc3)CC2)CC(=O)Nc2c(C)cccc2Cl)ccc1O
InChIKey: KDXWEQCJNQHHIW-JQIJEIRASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 590.16, ALogP 6.54, HBA 5, HBD 2, PSA 82.11, QED 0.23
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)OC(C)(C)C(=O)N2
InChIKey: WOFXCZREPKLJQU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells using H-SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK-Biotin-OH as substrate after 2.5 hrs by AlphaScreen assay
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 396.85, ALogP 3.26, HBA 5, HBD 2, PSA 93.73, QED 0.83
Compound (SMILES): COc1cc2c(=O)n(C3CCCCCCC3)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: NBODSYUTGVDXCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 in human SZ4 cells assessed as reduction in IL2-stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL2 stimulation and measured after 15 mins by MSD assay
Measurement: IC50 = 28860 nM (pChEMBL 4.539999961853027)
Descriptors: MW 405.5, ALogP 5.33, HBA 5, HBD 1, PSA 69.14, QED 0.47
Compound (SMILES): CCc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC)C(=O)N23)s1
InChIKey: PYRZRKTWNHDCON-VQIMIIECSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-GMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 7.02 nM (pChEMBL 8.149999618530273)
Descriptors: MW 379.49, ALogP 4.09, HBA 3, HBD 1, PSA 56.41, QED 0.7
Compound (SMILES): CN(C)CCn1c(=O)n(C)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: ZTCBWQMJJZDTPV-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.47, ALogP 0.09, HBA 7, HBD 1, PSA 93.41, QED 0.77
Compound (SMILES): CC(C)(C)c1cc(Nc2c(N)oc3cnccc23)cc(C(C)(C)C)c1
InChIKey: MMKWGHZYOCTTDB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 337.47, ALogP 5.75, HBA 4, HBD 2, PSA 64.08, QED 0.62
Compound (SMILES): CCCCNc1nc(N)nc2c1CN(C(=O)c1cccs1)CC2
InChIKey: KBMWCMQTJCTAEN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from human ERG
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 331.44, ALogP 2.53, HBA 6, HBD 2, PSA 84.14, QED 0.82
Compound (SMILES): Oc1ccc(-c2n[nH]cc2-c2ccccc2Cl)c(O)c1O
InChIKey: UDYIWEVVIXVJLZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin) by HTRF assay
Measurement: EC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 302.72, ALogP 3.51, HBA 4, HBD 4, PSA 89.37, QED 0.55
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)c3ccccc3F)CC2)c1
InChIKey: VHOGSJQZDFIPEH-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 520.61, ALogP 5.77, HBA 5, HBD 0, PSA 50.08, QED 0.29
Compound (SMILES): CCc1cccc(Oc2ccc3c(c2)C(OC(=O)c2ccccc2)=CS(=O)(=O)N3)c1
InChIKey: VJURVXHHPMJCAN-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV3 NS5 RdRp using ss-RNA PolyC as template and GTP as substrate assessed as decrease in dsRNA levels after 1 hr by PicoGreen-based fluorescence assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 421.47, ALogP 4.95, HBA 5, HBD 1, PSA 81.7, QED 0.59
Compound (SMILES): COc1ccc(C(=O)OC2=CS(=O)(=O)Nc3ccc(Oc4cccc(Br)c4)cc32)cc1[N+](=O)[O-]
InChIKey: UXTKUWWYVRDDDO-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV3 NS5 RdRp using ss-RNA PolyC as template and GTP as substrate assessed as decrease in dsRNA levels after 1 hr by PicoGreen-based fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 547.34, ALogP 5.07, HBA 8, HBD 1, PSA 134.07, QED 0.26
Compound (SMILES): CCOc1nc(Cl)ccc1C1(N2CCN(c3ccnc(C)c3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cn2)c2ccc(C#N)cc21
InChIKey: ZLSVWMNWYLPEOW-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cell membranes after 60 mins by TopCount microplate scintillation counting method
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 660.16, ALogP 3.91, HBA 11, HBD 0, PSA 141.85, QED 0.25
Compound (SMILES): O=S(=O)(NCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3sccn23)n1)c1ccc(O)cc1
InChIKey: PBLFUUIJXILSEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 510.58, ALogP 3.75, HBA 9, HBD 3, PSA 121.51, QED 0.27
Compound (SMILES): O=C(O)C1=C[C@H](O)[C@@H](NC(=O)C2CCC2)[C@H]([C@H](O)[C@H](O)CO)O1
InChIKey: QRUHEHZWGDXEOE-RULNCXCMSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 331.32, ALogP -2.29, HBA 7, HBD 6, PSA 156.55, QED 0.32
Compound (SMILES): CC(C)(NC(=O)COc1ccc2c(c1)c(C(=O)c1cccc3ccccc13)cn2CCN1CCOCC1)C(=O)NC(C)(C)C(=O)NCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1
InChIKey: UKJIZEAJQFPLEG-DYTRJAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1216.23
Compound (SMILES): Cn1cc(C2CCN(C(=O)C3CCCCC3)CC2)c2cc(NC(=O)c3cc(C#N)ccn3)ccc21
InChIKey: LRJCIDHTWFKTMZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 469.59, ALogP 4.98, HBA 5, HBD 1, PSA 91.02, QED 0.58
Compound (SMILES): COc1cc2cc(N3CCC(OC)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: KCLDJRWXUOHXDI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.65, ALogP 4.94, HBA 7, HBD 1, PSA 59.09, QED 0.48
Compound (SMILES): CN1CCc2cc(-c3cn4c(n3)CCC4)ccc21
InChIKey: GANOSYHSDIPGSR-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 85200 nM (pChEMBL 4.070000171661377)
Descriptors: MW 239.32, ALogP 2.49, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)nc(Nc3ccccc3)c2cc1OC
InChIKey: CQUISSRODUUWHH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 3.14, HBA 7, HBD 1, PSA 62.75, QED 0.73
Compound (SMILES): COc1cc2nc(N3CCCCC3)nc(NC3CCN(CC4CCCCC4)CC3)c2cc1OC
InChIKey: AHVDPRKIASMVRR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 467.66, ALogP 5.09, HBA 7, HBD 1, PSA 62.75, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: MRPABPZGFWKLOQ-AUBJFONBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 4022.46
Compound (SMILES): Fc1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: LVAJNXRGBCMQAQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 421.9, ALogP 5.29, HBA 4, HBD 0, PSA 29.77, QED 0.45
Compound (SMILES): C=C(CNC)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCCCC2)c1.O=C(O)C(F)(F)F
InChIKey: RZPQYDZHPSPXEN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphorylation of tyrosine on synthetic CSF-1R (555 to 568) peptide using 1 nM enzyme incubated for 80 mins by fluorescence polarization competition immunoassay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 361.45, ALogP 3.72, HBA 4, HBD 3, PSA 93.6, QED 0.73
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCCCOc2cccc(Cl)c2)cc1
InChIKey: PDTJSERAGWOEOZ-KRWDZBQOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 (unknown origin)
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 372.85, ALogP 4.77, HBA 3, HBD 1, PSA 55.76, QED 0.51
Compound (SMILES): O=C(O)C#Cc1ccc(OCc2cccc(-c3cc(F)ccc3F)c2)cc1
InChIKey: CTDPWPVKPNYHBE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium flux measured for 120 secs by calcium-5 dye based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.35, ALogP 4.65, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3s2)CC1
InChIKey: AMJCKXKAZQZZDV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human J774A.1 cells assessed as reduction in esterified-cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol by cholesterol E-test analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 519.79, ALogP 4.79, HBA 9, HBD 1, PSA 61.36, QED 0.41
Compound (SMILES): O=C(O)C1CCCN(C/C=C/C(c2ccc3sccc3c2)(c2ccc3sccc3c2)c2ccc3sccc3c2)C1
InChIKey: ULQLXXSPBUOJJP-XNJYKOPJSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 579.81, ALogP 9.02, HBA 5, HBD 1, PSA 40.54, QED 0.15
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC12CC3CC(CC(C3)C1)C2)N1C(=O)CC1c1ccc(OCc2ccccc2)cc1
InChIKey: LYHGAJYPJOIIHJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'-FAM-LTFEHYWAQLTS binding to N-terminal domain of recombinant human MDM2 expressed in Escherichia coli BL21(DE3) after 15 mins by fluorescence polarization assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 638.16, ALogP 7.2, HBA 4, HBD 3, PSA 111.73, QED 0.17
Compound (SMILES): CC(C)=C(c1cccnc1)c1cc(Cl)cc(/C=C/c2ccc(-c3ccncc3)cc2)c1
InChIKey: CWAMCYWRYZAFOX-AATRIKPKSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 422.96, ALogP 7.81, HBA 2, HBD 0, PSA 25.78, QED 0.31
Compound (SMILES): C[C@H](CC(=O)O)CC(=O)c1c([C@@H](O)CCCCCc2ccccc2)n(C)c2ccc(Cl)cc12
InChIKey: YWWVWEXIBTVPMV-MBSDFSHPSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 470.01, ALogP 6.35, HBA 4, HBD 2, PSA 79.53, QED 0.24
Compound (SMILES): Oc1ccc(F)c(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: LBPUKFIAHANDDC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 458.44, ALogP 4.76, HBA 7, HBD 3, PSA 95.85, QED 0.56
Compound (SMILES): CN(C/C=C/c1ccc(Cl)cc1Cl)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: XJBOEUOLMQRBOG-SQQVDAMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 364.27, ALogP 4.91, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): Cc1ccc2sc(N)c(Nc3ccc(F)c(F)c3)c2c1
InChIKey: WHXICMYHONRMES-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 290.34, ALogP 4.81, HBA 3, HBD 2, PSA 38.05, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: SXSOYEBKXCZKDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 218.19, ALogP -0.05, HBA 5, HBD 2, PSA 123.53, QED 0.53
Compound (SMILES): C[C@H](NC(=O)CCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c1ccc(F)nc1
InChIKey: VPSVLNRCIWRPQP-DRZSPHRISA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant human PSMA using [3H]NAAG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by liquid scintillation method
Measurement: IC50 = 4.46 nM (pChEMBL 8.350000381469727)
Descriptors: MW 456.43, ALogP 0.64, HBA 6, HBD 6, PSA 195.02, QED 0.23
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3ccnc4[nH]ccc34)n2)CC1
InChIKey: AHPDAELLEBXGHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extract using GST-fused p53N66 as substrate preincubated for 10 mins followed by ATP addition and measured after 1 hr by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 399.48, ALogP 1.89, HBA 7, HBD 1, PSA 101.07, QED 0.71
Compound (SMILES): CC(C)COc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: UDNZKYWBVTTWJF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 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 401.85, ALogP 4.23, HBA 6, HBD 1, PSA 86.47, QED 0.61
Compound (SMILES): CC(C)C(C)Nc1nc(NC(C)C(C)C)nc(-c2cccc(N)n2)n1
InChIKey: AZFYXQQKGDXNAX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 343.48, ALogP 3.43, HBA 7, HBD 3, PSA 101.64, QED 0.71
Compound (SMILES): Cn1c(N)c(C#N)c2cc(OCc3cccc(N)c3)ccc21
InChIKey: DBDFIKCROZYTSQ-UHFFFAOYSA-N
Target: Arsenite methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBK9
Assay: Inhibition of human AS3MT using NaAsO2 as substrate preincubated for 30 minutes followed by substrate addition measured after 90 mins in presence of SAM
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 292.34, ALogP 2.79, HBA 5, HBD 2, PSA 89.99, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(CN5CCCC5)cc4)cnc23)c2ccccc12
InChIKey: XWGDXVQVFWLJTN-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 483.6, ALogP 4.46, HBA 6, HBD 1, PSA 93.59, QED 0.4
Compound (SMILES): O=C1c2cccnc2C(=O)c2sc(-c3cscn3)nc21
InChIKey: BXWMNQVSJCYSFO-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO using L-Trp as substrate after 75 mins by UV absorption analysis
Measurement: IC50 = 321.5 nM (pChEMBL 6.489999771118164)
Descriptors: MW 299.34, ALogP 2.44, HBA 7, HBD 0, PSA 72.81, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)n3nc(C)cc3C)o2)cc1
InChIKey: MIADWHFZKJRJLX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate measured after 30 mins
Measurement: IC50 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 280.33, ALogP 3.76, HBA 4, HBD 0, PSA 48.03, QED 0.72
Compound (SMILES): Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CCC3)CC1)cn2C
InChIKey: VCTRGUKZJIONPS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 455.56, ALogP 4.51, HBA 5, HBD 1, PSA 91.02, QED 0.63
Compound (SMILES): O=C(NC1CC(F)(F)C1)[C@H](c1ccccc1Cl)N(C(=O)C[C@@H]1CCC(=O)N1c1cc(F)ccn1)c1cccc(F)c1
InChIKey: QHLWBMKTNNHFOQ-IDISGSTGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaphorase/resazurin coupled fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 588.99, ALogP 5.59, HBA 4, HBD 1, PSA 82.61, QED 0.35
Compound (SMILES): N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NC[C@]12C[C@@H]3C[C@H](C1)[C@@H](NCC(=O)O)[C@@H](C3)C2
InChIKey: FEVDOWNNHLNZKG-IBUWWUCLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins in presence of ATP by fluorescence analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 530.55, ALogP 4.14, HBA 8, HBD 4, PSA 132.19, QED 0.36
Compound (SMILES): CC1(N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)CCC1
InChIKey: MCZYVLLRCIGMIR-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 422.5, ALogP 3.64, HBA 4, HBD 1, PSA 62.54, QED 0.66
Compound (SMILES): CCN(CC)CCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: QHFXDEZFKBQYBR-KNTRCKAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 365.47, ALogP 4.46, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): Cc1cc(Oc2nc(O[C@@H](C(=O)O)C(C)(C)C)c(F)cc2F)cc(-c2cccc(CN)c2)c1
InChIKey: IBHLYVDUKHZEBW-NRFANRHFSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 456.49, ALogP 5.46, HBA 5, HBD 2, PSA 94.67, QED 0.49
Compound (SMILES): Nc1cc(-c2ccccc2)c2oc(-c3ccco3)nc2c1
InChIKey: PXDFFKGVRJZMBV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation counting method
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 276.3, ALogP 4.34, HBA 4, HBD 1, PSA 65.19, QED 0.55
Compound (SMILES): COCCNC(=O)CCc1c(-c2ccc([N+](=O)[O-])cc2)nc2ccc(-c3ccccc3)cn12
InChIKey: HULPRZZAHJZSIJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.49, ALogP 4.27, HBA 6, HBD 1, PSA 98.77, QED 0.24
Compound (SMILES): CCCCN1C(=O)C2Cc3c(n(Cc4ccc(C(=O)NO)cc4)c4ccccc34)CN2C1=O
InChIKey: QJOXTWRVXVYWML-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAcAMC as substrate by fluorescence assay
Measurement: IC50 = 9.32 nM (pChEMBL 8.029999732971191)
Descriptors: MW 446.51, ALogP 3.3, HBA 5, HBD 2, PSA 94.88, QED 0.35
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(F)c(OC(F)(F)F)c1
InChIKey: YCUJCSINODVYLT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.24, ALogP 4.19, HBA 5, HBD 2, PSA 73.31, QED 0.71
Compound (SMILES): CCCCCN(CC1CCN(Cc2ccc(Cl)cc2Cl)CC1)C(C)=O
InChIKey: QKYSRCYCMFDPEH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 385.38, ALogP 5.24, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): C#Cc1cccc(Nc2c(N)oc3cnccc23)c1
InChIKey: RLGKTZHAYVDANU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 249.27, ALogP 3.13, HBA 4, HBD 2, PSA 64.08, QED 0.68
Compound (SMILES): c1ccc2c(c1)CCCC2Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1
InChIKey: AHJAGGVQXVXBBG-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 357.42, ALogP 3.25, HBA 6, HBD 1, PSA 85.17, QED 0.61
Compound (SMILES): COc1cc2c(N3CCN(CC4CCCC4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIKey: GTZOCSHDTGOTEC-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 496.7, ALogP 3.88, HBA 8, HBD 0, PSA 57.2, QED 0.46
Compound (SMILES): CC1(C)Cc2c(-c3ccc(O)cc3)c(-c3ccccn3)nn2C1
InChIKey: YVWHLTKZMNJMBT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 expressed in Sf9 insect cells using casein as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1985 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.38, ALogP 3.9, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCN(c4ccccn4)CC3)cc2)cc1
InChIKey: OEUKEIPHPXCMQD-KOEQRZSOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.54, ALogP 2.5, HBA 7, HBD 2, PSA 103.92, QED 0.45
Compound (SMILES): CCOc1cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c1C
InChIKey: OMKHRIXSTDJJIS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 507.5, ALogP 4.86, HBA 7, HBD 2, PSA 106.85, QED 0.33
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)C(N)CCCCN=C(N)N)C(=O)O
InChIKey: MXUQXVORWUNYNA-ZCPAKKDRSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QWJ9
Assay: Inhibition of biotinylated VEGF-A165 binding to rat NRP1/FC chimera after 40 mins by ELISA
Measurement: IC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 666.83, ALogP -2.81, HBA 9, HBD 10, PSA 314.46, QED 0.04
Compound (SMILES): O=C(O)c1ccnc(-n2ccc(CCc3ccccc3)n2)c1
InChIKey: IKDUYJZLUXCOMP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 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 293.33, ALogP 2.75, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): O=C(c1cccc(F)c1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(C4CC4)cn23)CC1
InChIKey: MJCSTFGPNPFINV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 488.99, ALogP 5.63, HBA 4, HBD 0, PSA 40.85, QED 0.37
Compound (SMILES): Cc1ccc(-c2nn3c(=O)cc(C(F)(F)F)nc3s2)cc1C
InChIKey: HCPOLLFPLVMOQG-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 325.32, ALogP 3.45, HBA 5, HBD 0, PSA 47.26, QED 0.69
Compound (SMILES): O=C(CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: GLVWJJHPBWYCLD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 187.6 nM (pChEMBL 6.730000019073486)
Descriptors: MW 458.39, ALogP 4.22, HBA 4, HBD 0, PSA 43.86, QED 0.63
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCNCC3CC(F)(F)C3)cn2)c1
InChIKey: QVDRDNVABMUEIS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 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 336.34, ALogP 2.28, HBA 5, HBD 2, PSA 80.04, QED 0.76
Compound (SMILES): COC(=O)c1cccc2c(C=O)cc(I)c-2c1
InChIKey: UBACJBFPGBOUHZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium accumulation preincubated for 30 mins followed by orexin-A addition measured for 150 secs by calcium-4 dye based FLIPR assay
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 340.12, ALogP 3, HBA 3, HBD 0, PSA 43.37, QED 0.48
Compound (SMILES): CN1C(=O)C(Cc2ccc(Cl)cc2)=C(c2c[nH]c3cc(Cl)ccc23)[C@]1(O)Cc1ccc(Cl)cc1
InChIKey: HHGSWONIEYVVCX-HHHXNRCGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in tryptophan fluorescence by microscale thermophoresis method
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 511.84, ALogP 6.53, HBA 2, HBD 2, PSA 56.33, QED 0.32
Compound (SMILES): O=S1(=O)CCCCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: ABNYLTYUNOWYES-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 394.44, ALogP 2.86, HBA 4, HBD 1, PSA 62.54, QED 0.74
Compound (SMILES): NNC(=O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2
InChIKey: LYIUVLMHHXZHBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.77, ALogP 1.22, HBA 5, HBD 2, PSA 85.83, QED 0.49
Compound (SMILES): CC(C)(Cn1cnc(-c2cc(C(=O)O)ccn2)c1)c1ccccc1Cl
InChIKey: WJNMKYLJNLYALB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 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 355.83, ALogP 4.27, HBA 4, HBD 1, PSA 68.01, QED 0.74
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2cccc([N+](=O)[O-])c2)C1=O
InChIKey: XWZROSFSVUFGFM-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK2-alpha/beta expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD peptide as substrate after 15 mins by capillary electrophoresis method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 493.56, ALogP 5.54, HBA 8, HBD 2, PSA 156.55, QED 0.17
Compound (SMILES): CC(C)(C)Nc1nc(Nc2cc(F)cc(C#N)c2)nc(-c2nccc(C(F)(F)F)n2)n1
InChIKey: TWTMGQUEQUWIKR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.39, ALogP 4.31, HBA 8, HBD 2, PSA 112.3, QED 0.59
Compound (SMILES): O=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)n1
InChIKey: IUUAFBWSTYBDOA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 435.43, ALogP 4.65, HBA 5, HBD 3, PSA 91.32, QED 0.5
Compound (SMILES): COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccccc1
InChIKey: WPTBSQRDUCGUSP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MCF7 cells assessed as reduction in AKT phosphorylation after 4 hrs by ADP-Glo assay
Measurement: IC50 = 98.8 nM (pChEMBL 7)
Descriptors: MW 408.44, ALogP 2.57, HBA 7, HBD 1, PSA 102.66, QED 0.54
Compound (SMILES): N#CC1(c2cc(Nc3nc(N[C@@H]4CCC(F)(F)C4)nc(-c4cccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: FQOVWGJWJAOWBO-CQSZACIVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 502.45, ALogP 5.25, HBA 8, HBD 2, PSA 112.3, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=O)CCCc1cn(CCCCCCOC(=O)COCC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](NC(=O)c2ccccc2)c2ccccc2)nn1)C(=O)O
InChIKey: RIYHTJRLFKFNBR-UHUMTRIJSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to human EphA2 ligand binding domain (27 to 200 residues) expressed in Escherichia coli Rosetta-gami B(DE3) by ITC
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 2664.99