lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c4ccccc24)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CO)NC3=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: OGZOWARNWAFKNY-MYWYJPSNSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 4260.11
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1
InChIKey: XAYGBKHKBBXDAK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin)
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.56, ALogP 3.2, HBA 5, HBD 1, PSA 82.61, QED 0.62
Compound (SMILES): O=C(O)CCN1CCCC2(COc3cc(OCc4c(Cl)cccc4Cl)ccc32)C1
InChIKey: CGLQYKZDFSJSJB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: In Vitro Functional Activity (Agonism) on Human S1P3 Receptors: The CHO-human-S1P3-Aeqorin assay (CHO/Gal6/AEQ/h-S1P3) was established at Solvay Pharmaceuticals. The plasmid DNA coding for the S1P3 receptor (accession number in GenBank N. Mex._005226 was purchased from UMR cDNA resource Centre (Rolla, Mo.). The pcDNA3.1/hS1P3 construct carrying the mitochondrially targeted apo-Aeqorin and Ga16 protein was transfected in CHO K1 cell-line.Human-S1P3-Aequorin cells express mitochondrial targeted apo-Aequorin. Cells have to be loaded with coelanterazine, in order to reconstitute active Aequorin. After binding of agonists to the human S1P3 receptor the intracellular calcium concentration increases and binding of calcium to the apo-Aequorin/coelenterazine complex leads to an oxidation reaction of coelenterazine, which results in the production of apo-Aequorin, coelenteramide, CO2 and light (□max 469 nm). This luminescent response is dependent on the agonist concentration. Luminescence is measured using the MicroBeta Jet (Perkin Elmer). Agonistic effects of compounds are expressed as pEC50. Compounds were tested at a 10 points half log concentration range, and 3 independent experiments were performed in single point's measurements.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.33, ALogP 4.77, HBA 4, HBD 1, PSA 59, QED 0.71
Compound (SMILES): Cc1cc(Cl)c(COc2ccc3c(c2)OCC32CCN(CCC(=O)O)CC2)c(Cl)c1
InChIKey: GKLUPUQLXHBSRR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: In Vitro Functional Activity (Agonism) on Human S1P3 Receptors: The CHO-human-S1P3-Aeqorin assay (CHO/Gα16/AEQ/h-S1P3) was established at Solvay Pharmaceuticals. The plasmid DNA coding for the S1P3 receptor (accession number in GenBank NM_005226 was purchased from UMR cDNA resource Centre (Rolla, Mo.). The pcDNA3.1/hS1P3 construct carrying the mitochondrially targeted apo-Aeqorin and Gal6 protein was transfected in CHO K1 cell-line.Human-S1P3-Aequorin cells express mitochondrial targeted apo-Aequorin. Cells have to be loaded with coelanterazine, in order to reconstitute active Aequorin. After binding of agonists to the human S1P3 receptor the intracellular calcium concentration increases and binding of calcium to the apo-Aequorin/coelenterazine complex leads to an oxidation reaction of coelenterazine, which results in the production of apo-Aequorin, coelenteramide, CO2 and light (□max 469 nm). This luminescent response is dependent on the agonist concentration. Luminescence is measured using the MicroBeta Jet (Perkin Elmer). Agonistic effects of compounds are expressed as pEC50. Compounds were tested at a 10 points half log concentration range, and 3 independent experiments were performed in single point's measurements.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 450.36, ALogP 5.08, HBA 4, HBD 1, PSA 59, QED 0.67
Compound (SMILES): O=C(O)CCN1CCC2(CC1)COc1cc(/C=C/c3c(Cl)cccc3Cl)ccc12
InChIKey: FQHROTZEXOIENC-GQCTYLIASA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: In Vitro Functional Activity (Agonism) on Human S1P3 Receptors: The CHO-human-S1P3-Aeqorin assay (CHO/Gal6/AEQ/h-S1P3) was established at Solvay Pharmaceuticals. The plasmid DNA coding for the S1P3 receptor (accession number in GenBank N. Mex._005226 was purchased from UMR cDNA resource Centre (Rolla, Mo.). The pcDNA3.1/hS1P3 construct carrying the mitochondrially targeted apo-Aeqorin and Ga16 protein was transfected in CHO K1 cell-line.Human-S1P3-Aequorin cells express mitochondrial targeted apo-Aequorin. Cells have to be loaded with coelanterazine, in order to reconstitute active Aequorin. After binding of agonists to the human S1P3 receptor the intracellular calcium concentration increases and binding of calcium to the apo-Aequorin/coelenterazine complex leads to an oxidation reaction of coelenterazine, which results in the production of apo-Aequorin, coelenteramide, CO2 and light (□max 469 nm). This luminescent response is dependent on the agonist concentration. Luminescence is measured using the MicroBeta Jet (Perkin Elmer). Agonistic effects of compounds are expressed as pEC50. Compounds were tested at a 10 points half log concentration range, and 3 independent experiments were performed in single point's measurements.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.35, ALogP 5.36, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): COc1cc2c(=O)n(C3CCCCC3)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: WNRXTALSWGUQLZ-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 Western blot analysis
Measurement: IC50 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 377.44, ALogP 4.55, HBA 5, HBD 1, PSA 69.14, QED 0.53
Compound (SMILES): CC(O)CNc1nc(NCC(C)O)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: QYMUDBQWLSGBAS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: In Vitro Assays for IDH2m R140Q Inhibitors: Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reaction is started by the addition of NADPH and α-KG, and allowed to proceed for 60 minutes under conditions previously demonstrated to be linear with respect for time for consumption of both cofactor and substrate. The reaction is terminated by the addition of a second enzyme, diaphorase, and a corresponding substrate, resazurin. Diaphorase reduces resazurin to the highly fluorescent resorufin with the concomitant oxidation of NADPH to NADP, both halting the IDH2 reaction by depleting the available cofactor pool and facilitating quantitation of the amount of cofactor remaining after a specific time period through quantitative production of an easily detected fluorophore.Specifically, into each of 12 wells of a 384-well plate, 1 μl of 100× compound dilution series is placed, followed by the addition of 40 μl of buffer (50 mM potassium phosphate (K2HPO4), pH 7.5; 150 mM NaCl; 10 mM MgCl2, 10% glycerol, 0.05% bovine serum albumin, 2 mM beta-mercaptoethanol) containing 0.25 μg/ml IDH2 R140Q protein. The test compound is then incubated for one hour at room temperature with the enzyme; before starting the IDH2 reaction with the addition of 10 μl of substrate mix containing 4 μM NADPH and 1.6 mM α-KG in the buffer described above. After a further 16 hours of incubation at room temperature, the reaction is halted and the remaining NADPH measured through conversion of resazurin to resorufin by the addition of 25 μl Stop Mix (36 μg/ml diaphorase enzyme and 60 μM resazurin; in buffer). After one minute of incubation the plate is read on a plate reader at Ex544/Em590.For determination of the inhibitory potency of compounds against IDH2 R140Q in an assay format similar to the above, a similar procedure is performed, except that the final testing concentration is 0.25 μg/ml IDH2 R140Q protein, 4 μM NADPH and 1.6 mM α-KG.For determination of the inhibitory potency of compounds against IDH2 R140Q in a high throughput screening format, a similar procedure is performed, except that 0.25 μg/ml IDH2 R140Q protein is utilized in the preincubation step, and the reaction is started with the addition of 4 μM NADPH and 8 μM α-KG.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.35, ALogP 1.54, HBA 8, HBD 4, PSA 116.08, QED 0.58
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)cc2CCc2ccc(F)cc2)c1
InChIKey: OYXGRLHUDVMFKK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Enzyme Inhibition Assay: The enzymatic assay of Jarid1A activity is based upon Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The ability of test compounds to inhibit the activity of Jarid1A was determined in 384-well plate format under the following reaction conditions: 1 nM Jarid1A, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of plate, followed by the addition of 2 μl of 3 nM Jarid1A to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 435.43, ALogP 4.61, HBA 5, HBD 1, PSA 77.24, QED 0.44
Compound (SMILES): FC1(F)CCC(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-n3ccc(C(F)(F)F)n3)n2)C1
InChIKey: RACFSMUYWZWUMF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant in human TS603 cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 494.35, ALogP 4.83, HBA 8, HBD 2, PSA 93.44, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)c2cnc(C(F)(F)F)nc2N2CCOCC2)cc1OC
InChIKey: UCCHUTIXGGVYOM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 412.37, ALogP 2.6, HBA 7, HBD 1, PSA 85.81, QED 0.81
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCc4c(F)cccc43)cn2)c1
InChIKey: VTBZXRRFAQZNQE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Jarid1A Assay: The enzymatic assay of Jarid1A activity is based upon Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The ability of test compounds to inhibit the activity of Jarid1A was determined in 384-well plate format under the following reaction conditions: 1 nM Jarid1A, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of plate, followed by the addition of 2 μl of 3 nM Jarid1A to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 323.33, ALogP 3.32, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1F
InChIKey: DZBKAUMYTFPJIS-QHCPKHFHSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Agonist activity at human mineralocorticoid receptor expressed in human A549 cells by fluorescence polarization assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 531.61, ALogP 5.73, HBA 7, HBD 1, PSA 97.31, QED 0.34
Compound (SMILES): CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1
InChIKey: FECGNJPYVFEKOD-VMPITWQZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal Flag-tagged HDAC1 (unknown origin) expressed in HEK293 cells or Sf21 cells using Ac-RHK(Ac)K(Ac)-AMC peptide as substrate measured after 180 mins by fluorescence based assay
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 349.41, ALogP 1.31, HBA 6, HBD 2, PSA 91.64, QED 0.47
Compound (SMILES): Cn1cc(CCn2cnc(-c3cnn(C)c3)c2-c2ccc(C#N)cc2)cn1
InChIKey: RRZVGDGTWNQAPW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Selectivity interaction (AlphaScreen assay) EUB0000192d BRD4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.42, ALogP 2.8, HBA 7, HBD 0, PSA 77.25, QED 0.55
Compound (SMILES): O=C(CN[C@@H]1CCNC1)N1CCC[C@H]1B(O)O
InChIKey: DVJAMEIQRSHVKC-BDAKNGLRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 241.1
Compound (SMILES): CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: OFPIUVWAKQZUIM-QPIJBDHSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 372.47, ALogP 2.97, HBA 4, HBD 2, PSA 56.59, QED 0.64
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: VJZRDHMYGGAESZ-OAMVWWEKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.1432 nM (pChEMBL 9.84000015258789)
Descriptors: MW 412.53, ALogP 3.75, HBA 4, HBD 2, PSA 56.59, QED 0.67
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(CC(F)(F)F)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: BFOHNXVBZSBXSR-QPIJBDHSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1.135 nM (pChEMBL 8.949999809265137)
Descriptors: MW 440.47, ALogP 3.9, HBA 4, HBD 2, PSA 56.59, QED 0.6
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(C[C@H]4CCCO4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: LNQPYIWSUOJQBD-SEBISSJNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.3804 nM (pChEMBL 9.420000076293945)
Descriptors: MW 442.56, ALogP 3.52, HBA 5, HBD 2, PSA 65.82, QED 0.64
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(Cc4ccco4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: WZAZEPLODMAZLF-HUWHEGBLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.2077 nM (pChEMBL 9.680000305175781)
Descriptors: MW 438.53, ALogP 4.13, HBA 5, HBD 2, PSA 69.73, QED 0.49
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(CC(F)F)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: JWDRHVBIYDALBA-QKFIMVKGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1.108 nM (pChEMBL 8.960000038146973)
Descriptors: MW 422.48, ALogP 3.6, HBA 4, HBD 2, PSA 56.59, QED 0.66
Compound (SMILES): CCOCCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: VJEFEWVQZLNZRK-HUWHEGBLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.5643 nM (pChEMBL 9.25)
Descriptors: MW 444.58, ALogP 3.77, HBA 5, HBD 2, PSA 65.82, QED 0.59
Compound (SMILES): CCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: NBLUVCZCJORLAD-FHFFSXEHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.1617 nM (pChEMBL 9.789999961853027)
Descriptors: MW 400.52, ALogP 3.75, HBA 4, HBD 2, PSA 56.59, QED 0.69
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(CCF)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: ZKJFTELOPPIOHR-PPEGHBKVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.2129 nM (pChEMBL 9.670000076293945)
Descriptors: MW 404.49, ALogP 3.31, HBA 4, HBD 2, PSA 56.59, QED 0.69
Compound (SMILES): C[C@H](O)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: MAPAXBAKVFNWLC-RXKXBSHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.2773 nM (pChEMBL 9.5600004196167)
Descriptors: MW 416.52, ALogP 2.72, HBA 5, HBD 3, PSA 76.82, QED 0.6
Compound (SMILES): CCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: NEBBAHYWOKJRAN-PPEGHBKVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.1407 nM (pChEMBL 9.850000381469727)
Descriptors: MW 386.5, ALogP 3.36, HBA 4, HBD 2, PSA 56.59, QED 0.67
Compound (SMILES): Cl.Cl.OCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIKey: WGXAJZHODPFYCS-PPEGHBKVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.314 nM (pChEMBL 9.5)
Descriptors: MW 402.49, ALogP 2.33, HBA 5, HBD 3, PSA 76.82, QED 0.61
Compound (SMILES): CCOCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: JAVLILLMFNBGTC-OAMVWWEKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.2235 nM (pChEMBL 9.649999618530273)
Descriptors: MW 430.55, ALogP 3.38, HBA 5, HBD 2, PSA 65.82, QED 0.62
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(C[C@@H]4CCCO4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: LNQPYIWSUOJQBD-WILDSTOVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.2574 nM (pChEMBL 9.59000015258789)
Descriptors: MW 442.56, ALogP 3.52, HBA 5, HBD 2, PSA 65.82, QED 0.64
Compound (SMILES): C[C@@H](O)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: MAPAXBAKVFNWLC-MVSSEZNBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.2248 nM (pChEMBL 9.649999618530273)
Descriptors: MW 416.52, ALogP 2.72, HBA 5, HBD 3, PSA 76.82, QED 0.6
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccc(C(C)(C)C)cc3)cc2[nH]1
InChIKey: LLCOPNLHEVOYFS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.36, ALogP 3.3, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): CO[C@@H](C)Cn1c(=O)n(C)c2cnc3ccc(-c4cncc(C(C)(C)O)c4)cc3c21
InChIKey: ACCFLVVUVBJNGT-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of P13Kgamma (unknown origin)
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 406.49, ALogP 3.21, HBA 7, HBD 1, PSA 82.17, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@H]3CCOC3)n2)o1
InChIKey: KURQKNMKCGYWRJ-HNNXBMFYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine 2A receptor in human T cells assessed as inhibition of cAMP incubated for 10 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 407.43, ALogP 2.12, HBA 10, HBD 1, PSA 127, QED 0.51
Compound (SMILES): CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1
InChIKey: BLIJXOOIHRSQRB-PXYINDEMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor W741C mutant in human PC-3 cells transfected with ARR2PB-Luc by Dual-Luciferase Reporter assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 398.85, ALogP 2.67, HBA 6, HBD 3, PSA 119.62, QED 0.59
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: HNFMVVHMKGFCMB-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 432.53, ALogP 5.07, HBA 6, HBD 2, PSA 95.64, QED 0.41
Compound (SMILES): Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1
InChIKey: TTZSNFLLYPYKIL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse RAW264.7 cells assessed as reduction in AKT phosphorylation measured after 4 hrs by Western blot analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 480.59, ALogP 3.78, HBA 7, HBD 3, PSA 112.24, QED 0.32
Compound (SMILES): O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12
InChIKey: FIDLLEYNNRGVFR-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.5, ALogP 2.98, HBA 7, HBD 1, PSA 75.01, QED 0.57
Compound (SMILES): CN(C)CC1CCOC1(c1ccccc1)c1ccccc1
InChIKey: BOTHKNZTGGXFEQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to muscarinic acetylcholine receptor M4 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 281.4, ALogP 3.53, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIKey: GQBRZBHEPUQRPL-LJQANCHMSA-N
Target: ATP-binding cassette sub-family C member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15438
Assay: Inhibition of MRP3 (unknown origin)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 482.54, ALogP 6.74, HBA 5, HBD 2, PSA 101.66, QED 0.3
Compound (SMILES): Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12
InChIKey: VLULRUCCHYVXOH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate incubated for 5 to 45 mins in presence of NADPH by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.5, ALogP 3.17, HBA 4, HBD 0, PSA 39.15, QED 0.81
Compound (SMILES): N=C(N)c1ccc2nc(-c3cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1
InChIKey: WDJHHCAKBRKCLW-IBGZPJMESA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human CA5B preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 322.7 nM (pChEMBL 6.489999771118164)
Descriptors: MW 596.58, ALogP 0.83, HBA 9, HBD 9, PSA 282.87, QED 0.09
Compound (SMILES): C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]1
InChIKey: APWZIFIAVVFPNT-PELKAZGASA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51787
Assay: Inhibition of KvLQT1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.37, ALogP 1.98, HBA 3, HBD 3, PSA 97.79, QED 0.8
Compound (SMILES): Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O
InChIKey: YXFNPRHZMOGREC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.45, ALogP 3.61, HBA 4, HBD 2, PSA 106.17, QED 0.84
Compound (SMILES): CC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: NVOYVOBDTVTBDX-AGUVMIOSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.42, ALogP 1.45, HBA 4, HBD 1, PSA 59.06, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIKey: YGIDGBAHDZEYMT-MQFIMZJJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 648.65, ALogP -0.12, HBA 15, HBD 6, PSA 201.26, QED 0.15
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: OEDSFMUSNZDJFD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF
Measurement: IC50 = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 491.56, ALogP 5.06, HBA 5, HBD 3, PSA 96.35, QED 0.35
Compound (SMILES): Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: KGERZPVQIRYWRK-GDLZYMKVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 495.63, ALogP 5.54, HBA 7, HBD 1, PSA 77.99, QED 0.35
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12
InChIKey: HPODOLXTMDHLLC-QGZVFWFLSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 518.58, ALogP 4.72, HBA 5, HBD 2, PSA 79.36, QED 0.47
Compound (SMILES): COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: GHYOCDFICYLMRF-UTIIJYGPSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteosome beta 5 in human MOLT4 cells by ELISA
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 586.69, ALogP 0.39, HBA 9, HBD 4, PSA 158.83, QED 0.18
Compound (SMILES): Cc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
InChIKey: KBQCEQAXHPIRTF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Biochemical binding TR-FRET assay: The assay was constructed such that GST tagged Mcl-1 protein, was incubated with a Europium-labeled anti-GST antibody and a HyLite Fluor 647-labeled peptide corresponding to the BH3 domain of BIM. Compound IC50 values were assessed following a 10-point, half-log10 dilution schema starting at 100 μM or 10 μM compound concentration. Specifically, human Mcl-1 enzyme from Mcl-1 (E171-G327) was cloned into an overexpression vector, expressed as an N-terminal GST-tagged fusion protein in E. coli and subsequently purified via Glutathione Sepharose-affinity and size-exclusion chromatography. The assay was performed in 384-Well LV plates (Greiner cat #784075) and run in the presence and absence of the compound of interest. Each well of 12 μL assay mixture contained 10 mM Tris (pH 7.4), 1.0 mM DTT, 0.005% Tween-20, 150 mM NaCl, 10% DMSO, and 1.5 nM GST Mcl-1, 0.5 nM LanthaScreen Eu tagged GST antibody (Invitrogen Catalog # PV5594), 4.0 nM HyLite Fluor 647-labeled BIM peptide [C(Hilyte647 C2 Maleimide)-WIAQELRRIGDEFN (SEQ ID NO:1)]. Reactions were incubated at 24° C. for 90 min before reading on a Tecan M1000 spectrfluorometer with excitation at 340 nm and emission at 612 nm & 665 nm. Subsequently, ratio of fluorescent emission intensity at 665 nm to 612 nm was calculated for each reaction, and the dose-response of the ratio to testing compound concentration was fitted to a select fit model that will provide the best fit quality using automatic parameter to derive IC50 values for each testing compound.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 672.28, ALogP 8.18, HBA 9, HBD 1, PSA 87.1, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCO)CC5)c(F)c4F)nc23)c1
InChIKey: IDRGFNPZDVBSSE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro assay: The compound of Formula I binds to a kinase selected from the group consisting of EGFR, EGFR L858R, EGFR T790M, EGFR del E746-A750, or EGFR L858R/T790M mutant, Her2, Her4, Fak, FGFR1, FGFR2, FGFR3, FGFR4, Btk, Met, Pim1, Pim2, Pim3, Pyk2, KDR, Src and Ret, and any mutated versions thereof with a Kd which is lower than 50 μM, 25 μM, 10 μM, 5 μM, or 1 μM as measured in an in vitro assay. In some embodiments, the compound of Formula I binds to a kinase selected from the group consisting of Btk, KDR, EGFR, EGFR L858R, EGFR T790M or EGFR L858R/T790M mutant with a Kd which is lower than 50 μM, 25 μM, 10 μM, 5 μM, or 1 μM as measured in an in vitro assay. For example, the compound of Formula I binds to a kinase which is EGFR, EGFR L858R, EGFR T790M, EGFR del E746-A750, EGFR L858R/T790M mutant with a Kd which is lower than 50 μM, 25 μM, 10 μM, 5 μM, or 1 μM as measured in an in vitro assay.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 530.58, ALogP 4.56, HBA 7, HBD 3, PSA 93.62, QED 0.29
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIKey: YCVGLKWJKIKVBI-MJGOQNOKSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Competitive reversible inhibition of CDK4 (unknown origin)
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 394.52, ALogP 2.85, HBA 7, HBD 4, PSA 86.51, QED 0.49
Compound (SMILES): CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1
InChIKey: LFMPVTVPXHNXOT-HNNXBMFYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human whole blood assessed as induction of IL-1beta production after 20 hrs by electrochemiluminescence assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.53, ALogP 2.93, HBA 7, HBD 2, PSA 102.06, QED 0.6
Compound (SMILES): C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: LOWWYYZBZNSPDT-ZBEGNZNMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFN-alpha induced STAT3 phosphorylation in human PBMC preincubated with compound for 30 mins followed by IFN-alpha stimulation and measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 310.36, ALogP 1.3, HBA 5, HBD 1, PSA 88.91, QED 0.9
Compound (SMILES): CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCc3cc(O)ccc3C2)cc1
InChIKey: SIFNOOUKXBRGGB-AREMUKBSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor (ER) Degradation Assay: A screening strategy was implemented utilizing an In-Cell Western assay to measure their ability to degrade the estrogen receptor in vitro. MCF7 cells, which are estrogen receptor positive, were plated at a cell density of 3.5E-05 cells/mL into black walled clear bottom 96-well plates. Cells were incubated in phenol red free Dulbecco's Modified Eagle Media (DMEM) supplemented with 8% charcoal-stripped fetal bovine calf serum for 24 hours in a humidified 37° C. incubator. Concentrated stock compounds were diluted to 10× in complete media. Compounds were added to the plated cells in a dose-dependent manner ranging from 1E-12 to 1E-05 M and incubated for an additional 24 hours at 37° C. Culture medium was removed from the culture plates by gentle inversion. Cells were fixed in 4% paraformaldehyde in 1× phosphate buffered saline-calcium magnesium free (PBS-CMF) for 15 minutes at room temperature, washed 3 times for 5 minutes each in 1×PBS-CMF. Cells were permeabilized in immunofluorescence (IF) blocking buffer (Cell Signaling #12411) containing 0.3% Triton X100. Cells were washed 3 times for 5 minutes each in 1×PBS-CMF and incubated in estrogen receptor a (D6R2W) rabbit primary antibody (Cell Signaling #13258) diluted 1:300 in IF antibody dilution buffer (Cell Signaling #12378). Cells were washed 3 times for 5 minutes each in 1×PBS-CMF and stained with goat anti-rabbit (Biotium #CF770) secondary antibody diluted 1:2000 in IF antibody dilution buffer and normalizing stain CellTag 700 diluted 1:500 (Licor #926-41090). ER protein expression was assessed by the Licor Odyssey CLx imaging system using Image Studio v5.2. Data is processed utilizing GraphPad Prism 7 by subtracting background from the vehicle and setting the vehicle to 100% ER activity, followed by comparing treated samples to vehicle.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 458.65, ALogP 5.85, HBA 4, HBD 2, PSA 44.73, QED 0.37
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 26999.8 nM (pChEMBL 4.570000171661377)
Descriptors: MW 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O
InChIKey: MRWFZSLZNUJVQW-DEOSSOPVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 24451.2 nM (pChEMBL 4.610000133514404)
Descriptors: MW 439.58, ALogP 5.3, HBA 5, HBD 1, PSA 60.69, QED 0.41
Compound (SMILES): COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1
InChIKey: NBGABHGMJVIVBW-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2R (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 450.93, ALogP 4.27, HBA 6, HBD 1, PSA 88.93, QED 0.5
Compound (SMILES): C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O
InChIKey: NEQYWYXGTJDAKR-JTQLQIEISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132C mutant expressed in human U87MG cells assessed as reduction in 2-HG levels after 24 hrs by rapidfire high-throughput mass spectrometric assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 354.8, ALogP 2.92, HBA 5, HBD 2, PSA 90.68, QED 0.76
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1
InChIKey: YFHRCLAKZBDRHN-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of full length NTMT1 (1 to 222 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using GPKRIA as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by microplate reader method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 389.5, ALogP 4, HBA 5, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1
InChIKey: ZQPDJCIXJHUERQ-QWRGUYRKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using D-myophosphatidylinositol 4,5-bisphosphate as substrate incubated for 120 mins by [gamma-33P]-ATP based scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.89, ALogP 3.12, HBA 7, HBD 2, PSA 107.95, QED 0.64
Compound (SMILES): Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2
InChIKey: JYTIXGYXBIBOMN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at Glucocorticoid receptor (unknown origin) incubated for 2 hrs by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.94, ALogP 5.17, HBA 5, HBD 1, PSA 84.66, QED 0.41
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): COc1ccc([C@@H](O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
InChIKey: MOWXJLUYGFNTAL-DEOSSOPVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta using PI(4,5)P2:PS as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 5.35 nM (pChEMBL 8.270000457763672)
Descriptors: MW 481.92, ALogP 3.81, HBA 8, HBD 1, PSA 93.49, QED 0.46
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5cncc(-c6cccc(F)c6)c5[nH]4)c3c2)c1
InChIKey: AQDWDWAYVBQMAM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant human CLK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 505.56, ALogP 6.35, HBA 5, HBD 3, PSA 112.24, QED 0.24
Compound (SMILES): Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1
InChIKey: HSKAZIJJKRAJAV-KOEQRZSOSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of human PIKfyve (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 418.5, ALogP 3.08, HBA 8, HBD 1, PSA 84.76, QED 0.44
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@@H]3CC4CCN3CC4)[nH]c(=O)c2s1
InChIKey: XGVXKJKTISMIOW-ZDUSSCGKSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system using MCM2 as substrate preincubated with enzyme for 60 mins prior to 50 uM ATP addition by HTRF transcreener ADP assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 341.44, ALogP 2.84, HBA 5, HBD 2, PSA 77.67, QED 0.75
Compound (SMILES): CC(C)Oc1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3oc4ccccc4c3n2)cc1
InChIKey: GZRNOYTVBWWFLJ-NTPALUMKSA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of Hepatitis C virus genotype 6a NS4B
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 897.06, ALogP 6.61, HBA 12, HBD 3, PSA 208.36, QED 0.14
Compound (SMILES): CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: VJPPLCNBDLZIFG-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human peripheral B cells assessed as reduction in CD69 surface expression
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 370.43, ALogP 2.13, HBA 3, HBD 3, PSA 91.22, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1
InChIKey: UOFYSRZSLXWIQB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR C797S mutant (unknown origin) pretreated with substrate for 10 mins followed by ATP addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 487.54, ALogP 4.51, HBA 7, HBD 3, PSA 98.41, QED 0.33
Compound (SMILES): C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: FIKPXCOQUIZNHB-WDEREUQCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): O=C(c1cccnc1-c1ccncc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: XKUZMIUSBMCVPP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using phenacetin as substrate incubated for 10 to 20 mins in presence of NADPH-generating system by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.46, ALogP 3.35, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): C=C1C(=O)O[C@@H]2C3O[C@]3(C)CC/C=C(\C)CC[C@@H]12
InChIKey: KTEXNACQROZXEV-TZNSAIHPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 248.32, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.29
Compound (SMILES): Cl.Cl[Te]1(Cl)OCCO1
InChIKey: LPRAQCNETGFNBT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.56
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VQUPRWGMQYINPZ-CTZPLLSNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor (unknown origin)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1120.21
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UQHGZONWCQCFEK-WYLKAJGDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1106.18