lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)C(Cl)Cl)C(C)(C)CCC1
InChIKey: NWWAQIKCANAFJE-YCNIQYBTSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Gallus gallus
UniProt: O93344
Assay: Inhibition of N-terminal His6-tagged recombinant chick RALDH2 expressed in Escherichia coli BL21(DE3) cells using RAL as substrate measured after 30 mins in presence of NADH by Morrison's plot analysis
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 367.36, ALogP 6.89, HBA 1, HBD 0, PSA 17.07, QED 0.28
Compound (SMILES): C=C(CNCCOC)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCCCC2)c1.O=C(O)C(F)(F)F
InChIKey: GRXBRUSRNVNBFI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 405.5, ALogP 3.74, HBA 5, HBD 3, PSA 102.83, QED 0.55
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C(O)C(C)(OC)CC1
InChIKey: IXTZSRZHCVQVPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human full length CB1 receptor expressed in HEK293 cell membranes after 90 mins by topcount method
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 360.49, ALogP 4.61, HBA 4, HBD 2, PSA 58.92, QED 0.75
Compound (SMILES): C=C1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(C)=O)[C@H](O)C(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)OC)C(=O)O[C@@H](C)[C@H](NC(C)=O)C(=O)O[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: QVYLWCAYZGFGNF-MCURUZIASA-N
Target: Guanine nucleotide-binding protein G(s) subunit alpha isoforms XLas (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JWF2
Assay: Inhibition of Gs coupled adrenergic beta2 receptor in HEK293 cells assessed as reduction in isoproterenol-induced cAMP production pretreated for 1 hr followed by isoproterenol addition and measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 960.09, ALogP -0.65, HBA 15, HBD 5, PSA 285.69, QED 0.1
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: JLTIAQAYCYWZPJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to TEV cleavage site-fused-His-tagged BRD4(BD1) (unknown origin) by isothermal-titration calorimetry
Measurement: Kd = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 545.62, ALogP 3.01, HBA 8, HBD 2, PSA 128.08, QED 0.28
Compound (SMILES): O=C(O)c1cnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c(F)c1
InChIKey: CZSYGFSMOYTEOD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) by FRET assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 604.85, ALogP 6.7, HBA 7, HBD 2, PSA 108.92, QED 0.23
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2CC3CCCC(C2)N3)cn1
InChIKey: JETKTBLDFMGAOL-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB (1 to 220 residues) expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 568.63, ALogP 5.31, HBA 8, HBD 3, PSA 107.96, QED 0.3
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(CCC(C)C)c32)cc([N+](=O)[O-])c1O
InChIKey: SPXMFFJUYBZQEI-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 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 399.41, ALogP 2.84, HBA 8, HBD 3, PSA 160.32, QED 0.49
Compound (SMILES): CO[C@@H]1O[C@H](CN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
InChIKey: XNGFENZBCYVDRR-KZSUKHDLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured every 10 secs for 15 mins by fluorescence assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 550.63, ALogP 1.05, HBA 8, HBD 4, PSA 162.7, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(C(C)C)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1
InChIKey: WSUUQWSGDOKKOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase domain L858R/T790M mutant (unknown origin) expressed using baculovirus expression system incubated for 1 hr using Poly(Glu,Tyr) 4:1 by ELISA method
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 559.63, ALogP 3.34, HBA 11, HBD 2, PSA 132.61, QED 0.21
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3ccc(F)cc3)cc2)n(CCC)c1=O
InChIKey: RTJXZSORXGMCBF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 576.67, ALogP 3.47, HBA 9, HBD 1, PSA 103.39, QED 0.28
Compound (SMILES): CC(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2c(C3CC3)cccc21
InChIKey: JCVUXKREYYXKDC-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition measured after 1 hr by LANCE assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 487.6, ALogP 5.79, HBA 5, HBD 1, PSA 75.01, QED 0.48
Compound (SMILES): CC(C)(C)[C@@H]1NCCC2C=C(c3nc4c(C(=O)O)cc(F)cc4[nH]3)SC21
InChIKey: INOWNSTVYAHHRD-JBFJTSOSSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 375.47, ALogP 3.88, HBA 4, HBD 3, PSA 78.01, QED 0.74
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc(C)c1O
InChIKey: BVLIRXILWDNARH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1 as substrate after 10 mins in presence of NADPH by radio-flow detector based analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 378.37, ALogP 5.09, HBA 4, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)N(C)CCOCCOCCNC(=O)CCN(CCC(=O)NCCOCCOCCN(C)S(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCC(=O)NCCOCCOCCN(C)S(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)cc2)C1
InChIKey: NHIHNJILORGUAU-AZOUZOSFSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 1728.65
Compound (SMILES): Cc1cc(-c2ccc(Sc3cc(=O)n(O)c(=O)[nH]3)cc2)ccc1F
InChIKey: VDQCAWVZNGUPNL-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of HIV1 reverse transcriptase polymerase activity using 18 nucleotide DNA primer and 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 3.04, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): O=C(O)CCCC(=O)Nc1cc(Nc2cccc(Br)c2)ncn1
InChIKey: YHWBXXDXRARKGF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR del 747-750 mutant cytoplasmic domain expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.21, ALogP 3.18, HBA 5, HBD 3, PSA 104.21, QED 0.68
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(Cc2ccncc2)c1=O
InChIKey: SQJSGEPFFFNMKK-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 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 400.46, ALogP 0.97, HBA 7, HBD 1, PSA 103.06, QED 0.69
Compound (SMILES): Cc1cc(O)n(-c2cc(C(=O)O)ccn2)n1
InChIKey: KAHITAMALHBXDQ-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 219.2, ALogP 0.98, HBA 5, HBD 2, PSA 88.24, QED 0.79
Compound (SMILES): COc1ccc2cc(C(C)c3n[nH]c(=S)n3/N=C/c3ccccc3)ccc2c1
InChIKey: IMLTVIQBQHAEMA-OEAKJJBVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by colorimetric based ELISA
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 388.5, ALogP 5.14, HBA 5, HBD 1, PSA 55.2, QED 0.38
Compound (SMILES): Cc1c(-c2ccccc2)cnn1-c1cc(C(=O)O)ccn1
InChIKey: DYVKRSMFVROHFY-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 279.3, ALogP 2.94, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(CCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)cc(=O)c2c1
InChIKey: ALZRQUKSAAAXFT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 713.79, ALogP 7.26, HBA 11, HBD 0, PSA 128.05, QED 0.09
Compound (SMILES): CCOC(=O)c1c(Cc2c(F)cccc2F)[nH]c2c1cc(O)c1ccccc12
InChIKey: BGBUGMBMNVZKEC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 381.38, ALogP 5.07, HBA 3, HBD 2, PSA 62.32, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)OCn1nnc(-c2ccnc(-c3cn(Cc4ccccc4Cl)cn3)c2)n1
InChIKey: XEETXODNUHEINK-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 baculovirus infected sf9 cells 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 451.92, ALogP 3.85, HBA 9, HBD 0, PSA 100.61, QED 0.41
Compound (SMILES): Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)cc1OCC1CC1
InChIKey: UNPSHKPWHBDUJV-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 391.41, ALogP 3.26, HBA 7, HBD 1, PSA 94.4, QED 0.54
Compound (SMILES): C[C@H]1[C@@H](CCN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24O3
InChIKey: NTJKWZNTNKLZKH-RXKULCBVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-labelled Bax binding to Bcl2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 914.09, ALogP 7.05, HBA 14, HBD 3, PSA 199.72, QED 0.09
Compound (SMILES): Clc1cccc(N2CCN(CCOc3ccc4ccccc4c3)CC2)c1
InChIKey: NOSWREMGTGWHAH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin uptake at human SERT expressed in HEK293 cells after 15 to 20 mins by microbeta scintillation counting method
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 366.89, ALogP 4.69, HBA 3, HBD 0, PSA 15.71, QED 0.65
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCNC3)cn2)c1
InChIKey: FVWOSXINYHWYTJ-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 258.28, ALogP 1.18, HBA 5, HBD 2, PSA 80.04, QED 0.86
Compound (SMILES): N#C/C=C/c1cc(F)c(Nc2nc(NCCCN3CCOCC3)nc(Nc3ccc(C#N)cc3)n2)c(F)c1
InChIKey: HYWDLWBOGLAFJR-HNQUOIGGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant infected in human MT2 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 517.54, ALogP 4.18, HBA 10, HBD 3, PSA 134.81, QED 0.27
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CEWJWYJTMKRQTL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Wild type human EGFR using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 511.63, ALogP 4.66, HBA 8, HBD 2, PSA 87.55, QED 0.24
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(Cl)c(Cl)c1Cl
InChIKey: PGQWHRQEBMQMQA-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 328.59, ALogP 5.11, HBA 4, HBD 2, PSA 64.08, QED 0.64
Compound (SMILES): O=C(O)c1ccc(N(CC2CCCCC2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: PMOFSXKDQJNMHB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate assessed as reduction in 5-LO product formation preincubated for 15 mins followed by substrate addition measured after 10 mins in presence of Ca2+ ionophore A23187 by HPLC analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 449.57, ALogP 5.83, HBA 3, HBD 1, PSA 74.68, QED 0.49
Compound (SMILES): Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(CCNC(=O)NC(C)(C)CO)cc1
InChIKey: AUGARWHQIUJYHM-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-methyl-alpha-D-glucopyranoside uptake after 30 mins by microbeta counting method
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 518.61, ALogP 0.42, HBA 8, HBD 8, PSA 171.74, QED 0.24
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(C3CCOCC3)cc12
InChIKey: YEJLNLKEIOPROS-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APPSW assessed as reduction in Abeta40 level measured after overnight incubation by sandwich ELISA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 491.94, ALogP 3.97, HBA 8, HBD 2, PSA 120.95, QED 0.57
Compound (SMILES): CC(C)CC1NCCc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc21
InChIKey: XNYVULHMPZSVEK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 372.47, ALogP 3.76, HBA 4, HBD 3, PSA 83.8, QED 0.65
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCOCCOCCn3cc(CN(Cc4ccccc4)Cc4cn(CCOCCOCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)nn3)ccc12
InChIKey: KIEVEPXUCHITOK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 974.08, ALogP 7.84, HBA 17, HBD 0, PSA 180.46, QED 0.04
Compound (SMILES): Cc1nn(C(=O)c2ccccc2)c(N)c1-c1ccc(Cl)c(Cl)c1
InChIKey: BWBYLAJJDHKPAY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.22, ALogP 4.44, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): Nc1cnc(Cl)cc1NC(=O)Nc1cc(C(F)F)ns1
InChIKey: BHNVQLOUIWHYIX-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of recombinant His10-tagged ZZ-HCV3C-BRM ATPase-SnAC (636 to 1331 residues) (unknown origin) expressed in insect sf9 cells preincubated for 5 mins followed by pCMV-dR8.91 plasmid and ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 319.72, ALogP 3.36, HBA 5, HBD 3, PSA 92.93, QED 0.76
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2cc(Cl)cc(Cl)c2)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCCC3)cc12
InChIKey: UAZVAVXMYLMNGU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 643.59, ALogP 6.66, HBA 6, HBD 3, PSA 118.53, QED 0.2
Compound (SMILES): Fc1cccc2c1CCCC2Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: KCGKLWZHTOYKRR-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 labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.42, ALogP 5.01, HBA 5, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): CNc1ncc(C(=O)NCc2ccc(C)cc2)c2nc(-c3ccco3)nn12
InChIKey: VZZVLIAOJYESIY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 362.39, ALogP 2.66, HBA 7, HBD 2, PSA 97.35, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)noc2C(F)(F)F)cc1
InChIKey: XHFUUZQRUGVRGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.34, ALogP 4.57, HBA 4, HBD 0, PSA 60.17, QED 0.62
Compound (SMILES): C/N=C(/NC)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BUTLEQIALMEFRP-LJADHVKFSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as inhibition of 26RFa-induced Ca2+ mobilization preincubated for 15 mins followed by agonist addition measured after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 843.99, ALogP -2.73, HBA 10, HBD 11, PSA 300.36, QED 0.03
Compound (SMILES): OC(F)(F)CNc1nc(Nc2cc(F)cc(F)c2)nc(-n2ccc(C(F)(F)F)n2)n1
InChIKey: NWWKVNSSEZNRHV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 437.28, ALogP 3.09, HBA 8, HBD 3, PSA 100.78, QED 0.51
Compound (SMILES): Cn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2nc(NC(=O)c3cc(C#N)ccn3)ccc21
InChIKey: JKWKGKZGJMIKOP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibition of biotinylated co-activator SRC1-2 peptide recruitment after 3 hrs by TR-FRET assay
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.55, ALogP 3.99, HBA 6, HBD 1, PSA 103.91, QED 0.64
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccccc2C#N)CC12CC2
InChIKey: QXXFPVNHPWYPOG-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 408.49, ALogP 2.12, HBA 6, HBD 1, PSA 105.98, QED 0.71
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)c1ccc(C(F)(F)F)cc1O
InChIKey: WCOVFXVCWRMHFE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 503.28, ALogP 6.11, HBA 5, HBD 3, PSA 87.14, QED 0.31
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(N(C)C)c3c2)c1F
InChIKey: BOZFKXNNOSNIAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as substrate after 1 hr by electrophoretic assay
Measurement: IC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 437.47, ALogP 3.31, HBA 5, HBD 3, PSA 107.19, QED 0.53
Compound (SMILES): Cc1cc(Oc2ccnc(NC(=O)N3CCC(N4CCN(C)CC4)CC3)c2)ccc1NC(=O)C1(C(=O)Nc2ccc(F)cc2)CC1
InChIKey: HBCLIMFCYITYLF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 629.74, ALogP 4.92, HBA 7, HBD 3, PSA 119.14, QED 0.3
Compound (SMILES): COc1ccc(-n2c(SCc3cn(-c4ccc(C(=O)O)cc4)nn3)nc3ccccc3c2=O)cc1
InChIKey: OAELAQULTUXZTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 485.53, ALogP 3.97, HBA 9, HBD 1, PSA 112.13, QED 0.27
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)c1ccc(F)cc1
InChIKey: YOAYREJMPDJKKK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding Assay: Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. Ford-Rice, 1992, Characterization of the binding of [3H]-(+)-pentazocine to 6 recognition sites in guinea pig brain, Eur. J. Pharmacol. 227, 371-378) with some modifications. Guinea pig brains were homogenized in 10 vols. (w/v) of Tris-HCl 50 mM 0.32 M sucrose, pH 7.4, with a Kinematica Polytron PT 3000 at 15000 r.p.m. for 30 s. The homogenate was centrifuged at 1000 g for 10 min at 4° C. and the supernatants collected and centrifuged again at 48000 g for 15 min at 4° C. The pellet was resuspended in 10 volumes of Tris-HCl buffer (50 mM, pH 7.4), incubated at 37° C. for 30 min, and centrifuged at 48000 g for 20 min at 4° C. Following this, the pellet was resuspended in fresh Tris-HCl buffer (50 mM, pH 7.4) and stored on ice until use.The radioligand used was [3H]-(+)-pentazocine at 5.0 nM and the final volume was 200 μl. The incubation was initiated with the addition of 100 μA of membrane at a final tissue concentration of approximately 5 mg tissue net weight/mL and the incubation time was 150 m. at 37° C. After incubation, the membranes were collected onto pretreated glass fiber filterplate (MultiScreen-FC, Millipore), with polyethylenimine 0.1%. The filters were washed two times with 200 μA of washing buffer (50 mM Tris CI, pH=7.4) and then 25 μl of Ecoscint H liquid scintillation cocktail were added. Microplates were allowed to set for several hours and then quantified by liquid scintillation spectrophotometry (1450 Microbeta, Wallac).
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 382.44, ALogP 3.09, HBA 6, HBD 1, PSA 75.94, QED 0.73
Compound (SMILES): COc1cc(C)c(Cc2cc3c(s2)CCN(C#N)C3)cc1[C@@H]1O[C@H](CO)[C@@H](F)[C@H](O)[C@H]1O
InChIKey: MNCHCPLVIYRKIQ-IFPLKCGESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidneyl SGLT2 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition measured after 2 hrs by TopCount method
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 462.54, ALogP 1.99, HBA 8, HBD 3, PSA 106.18, QED 0.58
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC[Se]C)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VTJDIEBNSYATEZ-BGBFCPIGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of non-sulfated CCK-8 from CCKB receptor (unknown origin) expressed in HEK cells after 4 hrs by RP-LC-ICPMS analysis
Measurement: Ki = 3.91 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1086.19
Compound (SMILES): COc1ccc2cc(C(=O)CCCN3CCC(Cc4ccccc4)CC3)ccc2c1.Cl
InChIKey: AYVXKMQBINGKBD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from S2R in rat liver membranes after 120 mins by scintillation counting assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 401.55, ALogP 5.77, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): Oc1cc(Cc2ccccc2Cl)nn1-c1cc(-c2nnn[nH]2)ccn1
InChIKey: JPLBXAXASCZHGC-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 353.77, ALogP 2.4, HBA 7, HBD 2, PSA 105.4, QED 0.58
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(-n2cccn2)cc1
InChIKey: ZQVGHRRKWOITDJ-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 345.36, ALogP 3.03, HBA 6, HBD 1, PSA 85.83, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NC(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: LNBODZAEHKKSTR-JHOWLAAKSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Agonist activity at human VIPR1 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 3657.24
Compound (SMILES): NC1=NC2(CCCCC2)NC(Nc2cccc(F)c2)=N1
InChIKey: KWBDGZKWWSOTIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 275.33, ALogP 2.17, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): c1ccc(-n2ncc3c2CCCC3CCN2CCOCC2)cc1
InChIKey: NTRXRHOREDBYQW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 311.43, ALogP 3.01, HBA 4, HBD 0, PSA 30.29, QED 0.87
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)nc2)CC1
InChIKey: XKZZWESLMRHCAW-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.49, ALogP 0.96, HBA 9, HBD 2, PSA 118.09, QED 0.64
Compound (SMILES): Cc1cccc(C(=O)n2nc(C)cc2C)c1
InChIKey: JHMXMEFWWLGQOR-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 214.27, ALogP 2.5, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CN(c1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)c4ccc(F)cc4)CC3)n2c1)S(C)(=O)=O
InChIKey: LPDSQLUSQAWFBL-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 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 590.51, ALogP 4.8, HBA 6, HBD 0, PSA 78.23, QED 0.32
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCN3CCCC3)cc2)n(CCCC)c1=O
InChIKey: KPPXBOVRCFETTD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 593.77, ALogP 3, HBA 10, HBD 1, PSA 106.63, QED 0.29
Compound (SMILES): CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3cccc(C)c3)cc2c1C(N)=O
InChIKey: IRGAVEDIAARWCQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant Aurora B (unknown origin) using TAMRA-PKAtide as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 460.58, ALogP 3.98, HBA 5, HBD 4, PSA 130.39, QED 0.44
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)cc2)C1.Cl.Cl
InChIKey: HJOARWJYLHFTDH-OWRGXFNZSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1145.07
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncc(-c3ccc(Cl)cc3)[se]2)cc1
InChIKey: JYGGIMIJDKSSNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 414.1 nM (pChEMBL 6.380000114440918)
Descriptors: MW 397.75
Compound (SMILES): COc1ccc(C(=O)CN2CCC(Cc3ccccc3)CC2)cc1.Cl
InChIKey: GVEVRWIZSXNLKZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from S2R in rat liver membranes after 120 mins by scintillation counting assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.44, ALogP 3.83, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1OC(=O)[C@H]1C1CC1)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIKey: XWKYCZLYOXETNW-LWYYNNOASA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human Jurkat cell lysate using Suc-RLR-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 3188 nM (pChEMBL 5.5)
Descriptors: MW 444.53, ALogP 1.96, HBA 6, HBD 2, PSA 110.8, QED 0.53
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2ccnc3[nH]ccc23)n1
InChIKey: RLFFPVHCGCAACH-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.5, ALogP 2.28, HBA 7, HBD 1, PSA 101.07, QED 0.7
Compound (SMILES): CCN(Cc1nc2c(N)nc3cc(C4=CCCC4)ccc3c2[nH]1)C(C)=O
InChIKey: MLTFIKCMNRDFLD-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at human NLRP3
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 349.44, ALogP 3.63, HBA 4, HBD 2, PSA 87.9, QED 0.75
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4c3CCCC4)c2c1
InChIKey: ICFHBKASGMSAQP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-stimulated TNFalpha levels incubated for 30 mins followed by MDP addition measured after 5 hrs
Measurement: IC50 = 4719 nM (pChEMBL 5.329999923706055)
Descriptors: MW 384.51, ALogP 4.15, HBA 5, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): O=C(N[C@@H](CC1C(=O)Nc2ccccc21)C(=O)O)OCc1ccccc1
InChIKey: VIQVFWBSCSJFHT-WMCAAGNKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-stimulated IDO1 in human MDA-MB-231 cells preincubated for 4 hrs followed by tryptophan addition measured after 5 hrs by methylene blue dye based spectrophotometric method
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 354.36, ALogP 2.49, HBA 4, HBD 3, PSA 104.73, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NN=C2C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIKey: PNBBOZFIPOATJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 595.9 nM (pChEMBL 6.21999979019165)
Descriptors: MW 434.48, ALogP 2.01, HBA 5, HBD 2, PSA 121.93, QED 0.6
Compound (SMILES): N#Cc1nccc2c(Nc3ccc(F)c(Cl)c3)c(NC(=O)OCc3ccccc3)oc12
InChIKey: FLVDPLHHVNZTKO-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 436.83, ALogP 5.98, HBA 6, HBD 2, PSA 100.18, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccccc2)c1
InChIKey: RCZOPAXAIJZZCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 1394.7 nM (pChEMBL 5.860000133514404)
Descriptors: MW 307.33, ALogP 1.68, HBA 4, HBD 4, PSA 121.52, QED 0.64
Compound (SMILES): CCS(=O)(=O)NCC1CCc2ccc3ccc(OC)cc3c21
InChIKey: CJEVPKOFXNDAEO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 319.43, ALogP 2.82, HBA 3, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)NCP(=O)(O)O)c2)C1
InChIKey: UNOMWNDWZDIDQM-NLXGDKCYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1866.67
Compound (SMILES): O=C(c1ccnnc1)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1
InChIKey: CSTIXRZESSQLHK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 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 508.41, ALogP 4.33, HBA 7, HBD 0, PSA 79.52, QED 0.4
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(Br)cc1
InChIKey: SURZRGWWNZLTPV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 304.15, ALogP 3.92, HBA 4, HBD 2, PSA 64.08, QED 0.75
Compound (SMILES): Cc1[nH][n+](C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: ASQDMAQHZGURLM-GFCCVEGCSA-O
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type EML4/ALK L1196M mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 396.45, ALogP 2.66, HBA 4, HBD 2, PSA 88.12, QED 0.57
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)ccc12
InChIKey: BVJWFINFZBGQNS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 731.78, ALogP 7.48, HBA 11, HBD 0, PSA 128.05, QED 0.08
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)CN3C[C@@H](O)[C@@H](O)C3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1.Cl
InChIKey: QORZMQTZEVPBDH-ZJXXCOCUSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 477.61, ALogP 3.44, HBA 6, HBD 4, PSA 125.27, QED 0.51
Compound (SMILES): FC1(F)CC[C@H](Nc2nc(N[C@H]3CCC(F)(F)C3)nc(-c3cncc(C(F)(F)F)n3)n2)C1
InChIKey: YWUBJNPVIIBDPD-UWVGGRQHSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 465.38, ALogP 4.55, HBA 7, HBD 2, PSA 88.51, QED 0.63
Compound (SMILES): CCCCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
InChIKey: GISCUZLERHYSAQ-IUNOTWKLSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of N-terminal MBP-fused human NEU3 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 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 402.44, ALogP -0.97, HBA 7, HBD 6, PSA 165.42, QED 0.24
Compound (SMILES): O=C(CCCCc1cn(-c2ccnc3cc(Cl)ccc23)nn1)N1CCN(c2c3c(nc4ccccc24)CCCC3)CC1
InChIKey: CBDPQAGQCVXNAX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by DTNB reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 580.14, ALogP 5.96, HBA 7, HBD 0, PSA 80.04, QED 0.22
Compound (SMILES): Fc1[nH]nnc1-c1ccnc(-c2cn(CCc3cccc4ccccc34)cn2)c1
InChIKey: LTPQCYDCWHATJI-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PHF8 expressed in baculovirus infected Sf9 cells using H3K9mel-biotin labelled peptide as substrate measured after 15 mins by Lance TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.42, ALogP 4.27, HBA 5, HBD 1, PSA 72.28, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3c(Nc4cc[nH]n4)nc(-c4ccccc4)nc3c2)CC1
InChIKey: ZKKMELUMPUJDFZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 5951 nM (pChEMBL 5.21999979019165)
Descriptors: MW 385.48, ALogP 3.52, HBA 6, HBD 2, PSA 72.97, QED 0.56
Compound (SMILES): CCc1cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: OLVKJEHALMXKLR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 382.83, ALogP 5.57, HBA 5, HBD 2, PSA 76.97, QED 0.48
Compound (SMILES): NC(=O)c1ccc(OCc2ccccc2Br)cc1
InChIKey: DMTRXTLCXWVEOI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 306.16, ALogP 3.13, HBA 2, HBD 1, PSA 52.32, QED 0.94
Compound (SMILES): CN(C)CCOC(=O)/C=C/c1ccc2occ(C(=O)Nc3ccccc3)c(=O)c2c1
InChIKey: LCTAOJAKRLVNOM-PKNBQFBNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 406.44, ALogP 3.16, HBA 6, HBD 1, PSA 88.85, QED 0.48
Compound (SMILES): Cc1[nH]nc(N)c1-c1ccc(OCc2ccccc2)cc1
InChIKey: XPTHLSJTKROIHD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 279.34, ALogP 3.55, HBA 3, HBD 2, PSA 63.93, QED 0.77