lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NC(=O)c1cc(OC[C@@H]2CCCO2)cc(-c2ncc(C3CCC3)s2)c1)c1cnc(C(F)(F)F)nc1
InChIKey: ZERBIURYMMOJBU-QRWLVFNGSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent imaging plate reader (FLEX/FLIPR station; Molecular Devices) was used to monitor intracellular calcium levels using the calcium-chelating dye Fluo-4 (Molecular Probes). The excitation and emission wavelengths used to monitor fluorescence were 470-495 nm and 515-575 nm, respectively. Cells expressing purinergic receptors P2X3 (human) or P2X2/3 (human) were plated at a density of 15,000 cells/well in collagen-coated 384-well plates approximately 20 hours before beginning the assay. On the day of the assay, 20 μl of loading buffer (Hank's balanced salt solution, 20 mM HEPES, 0.5 mM CaCl2, 0.5 mM MgCl2, 0.1% BSA, 5 mM probenecid, 10 mM D-glucose monohydrate, 2 μM Fluo-4, and 5 units/mL, hexokinase, pH=7.4) was added and cells dye-loaded for 90 min at 37° C. The dye supernatant was removed and replaced with 45 μl probenecid buffer (Hank's balanced salt solution, 20 mM HEPES, 0.5 mM CaCl2, 0.5 mM MgCl2, 0.1% BSA, 5 mM probenecid, 10 mM D-glucose monohydrate, pH=7.4). The test compound was added in a volume of 5 μl and allowed to incubate for 30 min at 37° C. The final assay DMSO concentration is 1%.The agonist, α,β-Me-ATP, was added in a volume of 20 μl at a concentration representing the EC80 value. The fluorescence was measured for an interval of 90 sec at 2 sec intervals and analyzed based on the increase in peak relative fluorescence units (RFU) compared to the basal fluorescence. Peak fluorescence was used to determine the response to agonist obtained at each concentration of test compound by the following equation: % Response=100*(RFU(test compound)−RFU(control))/(RFU(DMSO)−RFU(control)).
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 532.59, ALogP 5.94, HBA 7, HBD 1, PSA 86.23, QED 0.39
Compound (SMILES): Cc1cnc(-c2cc(OC3CN(C)C3)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nn3)c2)s1
InChIKey: IRYKBWGBPIOTOU-CYBMUJFWSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molecular Devices) was used to monitor intracellular calcium levels using the calcium-chelating dye Rim-4 (Molecular Probes). The excitation and emission wavelengths used to monitor fluorescence were 470-495 nm and 515-575 nm, respectively. Cells expressing purinergic receptors P2X3 (human) or P2X2/3 (human) were plated at a density of 15,000 cells/well in collagen-coated 384-well plates approximately 20 hours before beginning the assay. On the day of the assay, 20 μl of loading buffer (Hank's balanced salt solution, 20 mM HEPES, 0.5 mM CaCl2, 0.5 mM MgCl2, 0.1% BSA, 5 mM probenecid, 10 mM D-glucose monohydrate, 2 μM Fluo-4, and 5 units/mL, hexokinase, pH=7.4) was added and cells dye-loaded for 90 min at 37° C. The dye supernatant was removed and replaced with 45 μl probenecid buffer (Hank's balanced salt solution, 20 mM HEPES, 0.5 mM CaCl2, 0.5 mM MgCl2, 0.1% BSA, 5 mM probenecid, 10 mM D-glucose monohydrate, pH=7.4). The test compound was added in a volume of 5 μl and allowed to incubate for 30 min at 37° C.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 477.51, ALogP 4.11, HBA 7, HBD 1, PSA 80.24, QED 0.58
Compound (SMILES): Cc1cnc(-c2cc(OC3COC3)cc(C(=O)NC(C)c3ncc(Cl)cc3F)c2)s1
InChIKey: DXVSMJSLGFWBSV-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molecular Devices) was used to monitor intracellular calcium levels using the calcium-chelating dye Rim-4 (Molecular Probes). The excitation and emission wavelengths used to monitor fluorescence were 470-495 nm and 515-575 nm, respectively. Cells expressing purinergic receptors P2X3 (human) or P2X2/3 (human) were plated at a density of 15,000 cells/well in collagen-coated 384-well plates approximately 20 hours before beginning the assay. On the day of the assay, 20 μl of loading buffer (Hank's balanced salt solution, 20 mM HEPES, 0.5 mM CaCl2, 0.5 mM MgCl2, 0.1% BSA, 5 mM probenecid, 10 mM D-glucose monohydrate, 2 μM Fluo-4, and 5 units/mL, hexokinase, pH=7.4) was added and cells dye-loaded for 90 min at 37° C. The dye supernatant was removed and replaced with 45 μl probenecid buffer (Hank's balanced salt solution, 20 mM HEPES, 0.5 mM CaCl2, 0.5 mM MgCl2, 0.1% BSA, 5 mM probenecid, 10 mM D-glucose monohydrate, pH=7.4). The test compound was added in a volume of 5 μl and allowed to incubate for 30 min at 37° C.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 447.92, ALogP 4.57, HBA 6, HBD 1, PSA 73.34, QED 0.6
Compound (SMILES): Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1N1CCNCC1
InChIKey: JWCQAQWFNKETOS-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by compounds of the present invention was tested by the following method.1. Preparation of kinase reaction buffer I: 5× Reaction Buffer A (Promega; V307A-C) provided in the kit was diluted with a mixture of Milli Q H2O and 0.1M DTT (dithiothreitol) to 4× kinase buffer; then Milli Q H2O was added in a proper proportion, to finally formulate into 1× kinase buffer.Preparation of kinase reaction buffer II: 0.5% DMSO (dimethyl sulfoxide) was added into 1× kinase reaction buffer and uniformly mixed to obtain the title buffer.2. Preparation of kinase solution: 100 ng/μl kinase stock solution was formulated with 1× kinase reaction buffer into kinase solution with the desired concentration for each reaction system.3. Preparation of solution of test compound and LY2835219 as a control:(1) Preparation of Solution of LY2835219 as a Controla. 1 μl of 10 mM standard stock solution was added respectively into 9 μl of kinase reaction buffer I and uniformly mixed; then 90 μl of kinase reaction buffer I was added and uniformly mixed; and then 100 μl of kinase reaction buffer I was added and uniformly mixed, to achieve a final concentration of 50 μM.b. 40 μl of kinase reaction buffer II was added into Well B2-B10 of a 96-well plate; and 50 μl of above-mentioned solution was added into Well B1;c. 10 μl of solution was taken from Well B1, added into Well B2 and uniformly mixed, then 10 μl of dilution was taken from Well B2 and added into Well B3, the serial dilution was continued up to B9, to obtain 5-fold serial dilutions of the reference solution.
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 490.56, ALogP 4.31, HBA 8, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(OCC3CCOCC3)cc(-c3ncc(C(F)(F)F)s3)c2)nn1
InChIKey: JVFRARFSFIRWBD-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molecular Devices) was used to monitor intracellular calcium levels using the calcium-chelating dye Rim-4 (Molecular Probes). The excitation and emission wavelengths used to monitor fluorescence were 470-495 nm and 515-575 nm, respectively. Cells expressing purinergic receptors P2X3 (human) or P2X2/3 (human) were plated at a density of 15,000 cells/well in collagen-coated 384-well plates approximately 20 hours before beginning the assay. On the day of the assay, 20 μl of loading buffer (Hank's balanced salt solution, 20 mM HEPES, 0.5 mM CaCl2, 0.5 mM MgCl2, 0.1% BSA, 5 mM probenecid, 10 mM D-glucose monohydrate, 2 μM Fluo-4, and 5 units/mL, hexokinase, pH=7.4) was added and cells dye-loaded for 90 min at 37° C. The dye supernatant was removed and replaced with 45 μl probenecid buffer (Hank's balanced salt solution, 20 mM HEPES, 0.5 mM CaCl2, 0.5 mM MgCl2, 0.1% BSA, 5 mM probenecid, 10 mM D-glucose monohydrate, pH=7.4). The test compound was added in a volume of 5 μl and allowed to incubate for 30 min at 37° C.
Measurement: IC50 = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 492.52, ALogP 4.66, HBA 7, HBD 1, PSA 86.23, QED 0.52
Compound (SMILES): Cc1cnc(-c2cc(OC3CCNCC3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
InChIKey: AUEVADIQWKJNQT-CQSZACIVSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molecular Devices) was used to monitor intracellular calcium levels using the calcium-chelating dye Rim-4 (Molecular Probes). The excitation and emission wavelengths used to monitor fluorescence were 470-495 nm and 515-575 nm, respectively. Cells expressing purinergic receptors P2X3 (human) or P2X2/3 (human) were plated at a density of 15,000 cells/well in collagen-coated 384-well plates approximately 20 hours before beginning the assay. On the day of the assay, 20 μl of loading buffer (Hank's balanced salt solution, 20 mM HEPES, 0.5 mM CaCl2, 0.5 mM MgCl2, 0.1% BSA, 5 mM probenecid, 10 mM D-glucose monohydrate, 2 μM Fluo-4, and 5 units/mL, hexokinase, pH=7.4) was added and cells dye-loaded for 90 min at 37° C. The dye supernatant was removed and replaced with 45 μl probenecid buffer (Hank's balanced salt solution, 20 mM HEPES, 0.5 mM CaCl2, 0.5 mM MgCl2, 0.1% BSA, 5 mM probenecid, 10 mM D-glucose monohydrate, pH=7.4). The test compound was added in a volume of 5 μl and allowed to incubate for 30 min at 37° C.
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 491.54, ALogP 4.55, HBA 7, HBD 2, PSA 89.03, QED 0.53
Compound (SMILES): CCc1cnc(-c2cc(OC[C@@H]3CCOC3)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nn3)c2)s1
InChIKey: PGRAVNCJCWWOPT-HUUCEWRRSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent imaging plate reader (FLEX/FLIPR station; Molecular Devices) was used to monitor intracellular calcium levels using the calcium-chelating dye Fluo-4 (Molecular Probes). The excitation and emission wavelengths used to monitor fluorescence were 470-495 nm and 515-575 nm, respectively. Cells expressing purinergic receptors P2X3 (human) or P2X2/3 (human) were plated at a density of 15,000 cells/well in collagen-coated 384-well plates approximately 20 hours before beginning the assay. On the day of the assay, 20 μl of loading buffer (Hank's balanced salt solution, 20 mM HEPES, 0.5 mM CaCl2, 0.5 mM MgCl2, 0.1% BSA, 5 mM probenecid, 10 mM D-glucose monohydrate, 2 μM Fluo-4, and 5 units/mL, hexokinase, pH=7.4) was added and cells dye-loaded for 90 min at 37° C. The dye supernatant was removed and replaced with 45 μl probenecid buffer (Hank's balanced salt solution, 20 mM HEPES, 0.5 mM CaCl2, 0.5 mM MgCl2, 0.1% BSA, 5 mM probenecid, 10 mM D-glucose monohydrate, pH=7.4). The test compound was added in a volume of 5 μl and allowed to incubate for 30 min at 37° C. The final assay DMSO concentration is 1%.The agonist, α,β-Me-ATP, was added in a volume of 20 μl at a concentration representing the EC80 value. The fluorescence was measured for an interval of 90 sec at 2 sec intervals and analyzed based on the increase in peak relative fluorescence units (RFU) compared to the basal fluorescence. Peak fluorescence was used to determine the response to agonist obtained at each concentration of test compound by the following equation: % Response=100*(RFU(test compound)−RFU(control))/(RFU(DMSO)−RFU(control)).
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 506.55, ALogP 5.09, HBA 7, HBD 1, PSA 86.23, QED 0.46
Compound (SMILES): COc1ccc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4CCC4C)C3)[nH]n2)cn1
InChIKey: OMCKZGKVNHOOFJ-PXWJKWRZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 full length catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2, CPC Scientific, Sunnyvale, Calif.) (SEQ ID NO:1). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Matl enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (±inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA.
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 413.48, ALogP 2.86, HBA 6, HBD 2, PSA 109.44, QED 0.75
Compound (SMILES): COc1cc2ncc3c(c2cc1-c1cn[nH]c1)n(-c1c(C)cncc1F)c(=O)n3C
InChIKey: VKPXCAOKGYWXPH-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: PI3K p110beta/p85alpha (Human), Non-radioactive Assay: PI3K p110β/p85α (human) was incubated in an assay buffer comprising 10 μM phosphati-dylinositol 4,5-bisphosphate and MgATP (concentration as necessary). The reaction was initiated by addition of MgATP solution. After an incubation time of 30 min at room temperature, the reaction was stopped by addition of a solution consisting of EDTA and biotinylated phosphatidylinositol 3,4,5-trisphosphate. Finally, the detection buffer, consisting of a europium-labelled anti-GST monoclonal antibody, a GST-labelled GRP1 PH domain and streptavidin allophycocyanin, was added. The plate was read out via homogeneous time-resolved fluorescence (HTRF) and the corresponding signals were evaluated via the formula HTRF=10000×(Em665nm/Em620nm).
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.41, ALogP 3.12, HBA 7, HBD 1, PSA 90.62, QED 0.5
Compound (SMILES): COc1cc2ncc3c(c2cc1-c1cn[nH]c1)n(-c1c(C)cncc1F)c(=O)n3C
InChIKey: VKPXCAOKGYWXPH-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: PI3K p110delta/p85alpha (Human), Non-radioactive Assay: PI3K p110δ/p85α (human) was incubated in an assay buffer comprising 10 μM phosphati-dylinositol 4,5-bisphosphate and MgATP (concentration as necessary). The reaction was initiated by addition of MgATP solution. After an incubation time of 30 min at room temperature, the reaction was stopped by addition of a solution consisting of EDTA and biotinylated phosphatidylinositol 3,4,5-trisphosphate. Finally, the detection buffer, consisting of a europium-labelled anti-GST monoclonal antibody, a GST-labelled GRP1 PH domain and streptavidin allophycocyanin, was added. The plate was read out via homogeneous time-resolved fluorescence (HTRF) and the corresponding signals were evaluated via the formula HTRF=10000×(Em665nm/Em620nm).
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.41, ALogP 3.12, HBA 7, HBD 1, PSA 90.62, QED 0.5
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CCC2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: XNYWVIZKFVWOEZ-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 437.46, ALogP 1.52, HBA 10, HBD 3, PSA 148.84, QED 0.5
Compound (SMILES): O=C1CCC(N2Cc3ccc(S(=O)(=O)n4cc(F)cn4)cc3C2=O)C(=O)N1
InChIKey: XCNHBGNPGFMWGO-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of BODIPY-lenalidomide from human N-terminal NanoLuc-fused CRBN expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 2341 nM (pChEMBL 5.630000114440918)
Descriptors: MW 392.37, ALogP 0.02, HBA 7, HBD 1, PSA 118.44, QED 0.74
Compound (SMILES): N#Cc1ccc(/N=C(\N)N2CCN(c3cnc(-c4cccc(Cl)c4Cl)c(N)n3)CC2)cc1
InChIKey: NQAGOAIJOBWMHV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 467.36, ALogP 3.67, HBA 6, HBD 2, PSA 120.45, QED 0.45
Compound (SMILES): COc1cc(C)ccc1Oc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: CXRDZHGPPUFCBO-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P62509
Assay: Inverse agonist activity at Gal4-tagged mouse ERR-gamma LBD transfected in HEK293T cells co-expressing FR-luc assessed as inhibition of transcriptional activity incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 475.55, ALogP 6.9, HBA 5, HBD 1, PSA 65.38, QED 0.28
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2c(N3CCN(CCO)CC3)cccc12
InChIKey: CBVPVAWCIBSFID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in cryopreserved HEK293 cell membranes incubated for 60 mins by microbeta liquid scintillation counting method
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 385.49, ALogP 2.12, HBA 5, HBD 2, PSA 76.64, QED 0.7
Compound (SMILES): Cc1ccc(-n2cc(C(=O)NCc3ccccc3)nn2)cc1C
InChIKey: JZTDPMPJNBXXAJ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using PP as substrate preincubated for 10 mins and followed by substrate addition and measured for 10 mins by microplate reader analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 306.37, ALogP 2.81, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): O[C@@H](CNCC1COc2ccccc2O1)COc1ccc2c(c1)OCO2
InChIKey: OAIIRKGKLCATBN-CFMCSPIPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as CRE-SPAP production measured after 5 hrs incubation
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 359.38, ALogP 1.58, HBA 7, HBD 2, PSA 78.41, QED 0.78
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(CCO)cc3)nc12
InChIKey: RAPLIABAPLXBMQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 367.45, ALogP 2.42, HBA 6, HBD 2, PSA 87.16, QED 0.7
Compound (SMILES): Cc1cc([N+](=O)[O-])c2oc(-c3ccc(OCCOCCNC(=O)OC(C)(C)C)cc3)cc(=O)c2c1
InChIKey: IUSZWODXWRXGLV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor stably expressed in HEK293 cells by Cheng-Prusoff equation analysis
Measurement: Ki = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 484.51, ALogP 4.6, HBA 8, HBD 1, PSA 130.14, QED 0.26
Compound (SMILES): [Br-].[Br-].c1cc2c(N3CCCCCC3)cc[n+](Cc3ccc(SCCSc4ccc(C[n+]5ccc(N6CCCCCC6)c6ccsc65)cc4)cc3)c2s1
InChIKey: CNIANIGGMUMZBW-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human Choline kinase alpha 1 incubated for 10 mins by liquid-scintillation counter analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 737.14, ALogP 10.43, HBA 6, HBD 0, PSA 14.24, QED 0.07
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)N2CCOCC2)CC1
InChIKey: MAAKCPNLXUUQRV-DUXPYHPUSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 409.39, ALogP 1.62, HBA 5, HBD 0, PSA 71.55, QED 0.69
Compound (SMILES): CCCOCCSc1nc(N[C@H](C)CO)c2nn[nH]c2n1
InChIKey: AHUCGUYREMJQBB-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.4, ALogP 1.06, HBA 8, HBD 3, PSA 108.84, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)c2coc3ccc(O)cc3c2=O)cc1C
InChIKey: GOGRIIIESGRINI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 309.32, ALogP 3.37, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1cccc(S(N)(=O)=O)c1
InChIKey: OULFJNUSHKTYOH-XDJHFCHBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA I assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 8312 nM (pChEMBL 5.079999923706055)
Descriptors: MW 357.4, ALogP 1.52, HBA 6, HBD 2, PSA 117.22, QED 0.81
Compound (SMILES): CC(C#N)c1cncc(-c2ccc(C#N)c(F)c2)c1
InChIKey: AHGXHKIAJFIYCL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 251.26, ALogP 3.39, HBA 3, HBD 0, PSA 60.47, QED 0.82
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCNC1)S(=O)(=O)c1ccc(NO)cc1
InChIKey: VKBTVSBPZNUUIW-OEMFJLHTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 520.65, ALogP 2.19, HBA 8, HBD 5, PSA 140.23, QED 0.27
Compound (SMILES): CC(C)NC(=O)N(C)c1cnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc2n1
InChIKey: VZKPAFPBLXWTRV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.53, ALogP 3.58, HBA 6, HBD 1, PSA 83.48, QED 0.56
Compound (SMILES): O=C(NCCc1ccc(OP(=O)(O)O)cc1)c1ccc(NC(=O)c2ccc(F)cc2)c(CC2CCCCC2)c1
InChIKey: MUTQNCGWHGABIE-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of recombinant human Wip1 (1 to 420 residues) using human ATM phosphopeptide (AFEEG-pS-QSTTIGY) as substrate incubated for 7 mins by Bio-mol green assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 554.56, ALogP 5.64, HBA 4, HBD 4, PSA 124.96, QED 0.24
Compound (SMILES): CCCN(SC[C@H]1CCCN2CCCC[C@H]12)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: MTNFXPDHTGJLAA-VQIMIIECSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 peptide (unknown origin) aggregation incubated for 2 hr by ThT fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 433.02, ALogP 5.14, HBA 5, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(=O)[nH]c5)CC4)ccc3C2=O)C(=O)N1
InChIKey: WVZSUTGEZROCHF-UHFFFAOYSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 434.5, ALogP 1.52, HBA 5, HBD 2, PSA 102.58, QED 0.71
Compound (SMILES): C[C@@H](n1c(=O)[nH]c2ccc(C3=N[C@]4(CCc5cc(Br)ccc54)NC3=O)cc21)C(C)(C)C
InChIKey: PHTSWFWKABMPFD-YEBMWUKDSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 481.39, ALogP 4.42, HBA 4, HBD 2, PSA 79.25, QED 0.57
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4CCc3cccc(Cl)c3)nc2c1F
InChIKey: SXFHPTCQLBSQEU-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 524.96, ALogP 4.33, HBA 8, HBD 2, PSA 96.78, QED 0.33
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(F)cc(F)c2)s1
InChIKey: KRQHSKNJIQZJGI-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.36, ALogP 3.45, HBA 6, HBD 1, PSA 77, QED 0.77
Compound (SMILES): O=C(O)c1ccc2cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2n1
InChIKey: BYYMGSTVXNKGDA-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 373.35, ALogP 2.64, HBA 6, HBD 2, PSA 139.5, QED 0.52
Compound (SMILES): CCC(=O)N(CC(CC)N1CCC(c2ccccc2)CC1)c1ccccn1
InChIKey: PGTIFUTZJAGUST-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 365.52, ALogP 4.48, HBA 3, HBD 0, PSA 36.44, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: DHASUVLFHWIJDC-OIDHKYIRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli assessed as inhibition constant using Ac-Thr-Ile-Met-Met-Gln-Arg as substrate preincubated for 10 mins followed by substrate addition by HPLC analysis
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 715.83, ALogP 5.5, HBA 9, HBD 4, PSA 163.43, QED 0.11
Compound (SMILES): O=C(Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: FULHMWUIVAYTNM-IXLFXIALSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 404.53, ALogP 5.54, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2c(c1)NC(=O)C2)CC3
InChIKey: UZOKZKSSRCUZTF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 3189 nM (pChEMBL 5.5)
Descriptors: MW 406.48, ALogP 4.15, HBA 5, HBD 1, PSA 63.94, QED 0.6
Compound (SMILES): Cc1nn(C)c2nc(NC[C@H](N)c3ccccc3)nc(NC(C)(C)C)c12
InChIKey: NAXXUKLBXGRZLO-AWEZNQCLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 353.47, ALogP 2.99, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): CNc1cc[n+](CCNC(=O)c2ccn3c(-c4c(C)cnn4C)cnc3c2)cc1.O=C[O-]
InChIKey: OYZUVHYIRCBTCU-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 390.47, ALogP 1.8, HBA 6, HBD 2, PSA 80.13, QED 0.49
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1c2ccccc2CN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: PVOZBDBCBCOLLA-UTKZUKDTSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 485.46, ALogP 2.69, HBA 4, HBD 2, PSA 101.73, QED 0.59
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC(C)C)s1
InChIKey: SXZJREVZOUTRAS-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 419.89, ALogP 4.01, HBA 8, HBD 1, PSA 99.12, QED 0.6
Compound (SMILES): Cc1cccn2nc(-c3ccccc3)c(-c3ccnc(N[C@H]4CCN(C(=O)c5ccc(NC(=O)/C=C/CN(C)C)cc5)C4)n3)c12
InChIKey: CXHTZDJALFWBHL-PDAIQNRNSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged human recombinant JNK1 expressed in insect cells incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 600.73, ALogP 5.15, HBA 8, HBD 2, PSA 107.76, QED 0.23
Compound (SMILES): Cc1ccc2[nH]c(=S)n(-c3ccc(S(=O)(=O)Nc4ccc(Cl)nn4)cc3)c(=O)c2c1
InChIKey: CKMOCCFHENULPF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) by kinase glo detection reagent based assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 459.94, ALogP 3.6, HBA 7, HBD 2, PSA 109.74, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(NC)c23)ccc1N(C)CCN(C)C
InChIKey: AIGRZFZXCXPCHG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 470.58, ALogP 4.72, HBA 7, HBD 2, PSA 86.53, QED 0.34
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(C(=O)OC)o3)[C@H]2SC1
InChIKey: GFJULHYFTOFSBW-QMTHXVAHSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.36, ALogP 0.6, HBA 7, HBD 2, PSA 126.15, QED 0.56
Compound (SMILES): COC(=O)/C=C/n1nn[nH]c1=O
InChIKey: FLJGXHHISFLNKZ-NSCUHMNNSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human PathHunter U2OS Keap1-Nrf2 cells assessed as Nrf2 nuclear translocation by chemiluminescent assay
Measurement: EC50 = 60900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 170.13, ALogP -1.39, HBA 6, HBD 1, PSA 89.87, QED 0.44
Compound (SMILES): Cc1oc2ncn(Cc3cccnc3)c(=O)c2c1C(=O)Nc1ccc(S(N)(=O)=O)nc1
InChIKey: AYPQSWHGLVPLIS-UHFFFAOYSA-N
Target: DNMT3A2/3L complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UJW3
Assay: Inhibition of N-terminal His-tagged human DNMT3A (623 to 912 residues)/N-terminal GST-tagged human DNMT3L (160 to 387 residues) co-expressed in baculovirus infected Sf9 cells assessed as DNA methylation using DNA oligonucleotide IDT-01 as substrate preincubated for 15 mins followed by substrate addition in presence of [3H]-SAM and measured after 4 hrs by radioactive methylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.44, ALogP 1.04, HBA 9, HBD 2, PSA 163.07, QED 0.46
Compound (SMILES): COC(=O)CN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: SXXCIHNDOWHFHB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 427.88, ALogP 3.85, HBA 5, HBD 0, PSA 72.91, QED 0.65
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(CC=C)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: RJDYLKXGMLRQOZ-NLSJSLKGSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of the CD73 Enzyme In Vitro: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.05 nM and 50 μM, respectively. Reactions were allowed to proceed for 1 hour at 37° C. before the addition of 100 μL Malachite Green (Cell Signaling Technology, Cat. No. 12776). After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.82, ALogP -0.81, HBA 11, HBD 5, PSA 203.14, QED 0.14
Compound (SMILES): COc1cccc(CNCC(C)c2ccccc2)c1OCc1ccccc1
InChIKey: NOEWFGQADFZDJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.49, ALogP 5.17, HBA 3, HBD 1, PSA 30.49, QED 0.57
Compound (SMILES): CCN(CC)c1ccc(-c2nc3nccnc3n2Cc2coc(C)n2)cn1
InChIKey: QAFHFJWZSUOZTR-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc in human Daudi cells assessed as decrease in c-Myc protein expression level incubated for 24 hrs by HTRF assay
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.43, ALogP 3.08, HBA 8, HBD 0, PSA 85.76, QED 0.52
Compound (SMILES): CN1CCN(C(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3CC[C@H]2O3)CC1
InChIKey: JUQMLSGOTNKJKI-YTWAJWBKSA-N
Target: Serine/threonine-protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P53041
Assay: Inhibition of MBP fused recombinant human PPP5C phosphatase domain expressed in Escherichia coli using DiFMUP as substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 268.31, ALogP -0.36, HBA 4, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): Cc1nnc(-c2ccc(-c3c(F)c(F)cc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)o1
InChIKey: HLDSVIVRBPWSEZ-OAQYLSRUSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cell golgi body preparations using ceramide and UDP-glucose as substrate by UDP-Glo based luminometric analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 439.46, ALogP 4.5, HBA 5, HBD 1, PSA 79.46, QED 0.63
Compound (SMILES): COc1ccc2sc3c([N+](=O)[O-])ccc(NCC[C@@H]4CCCN5CCCC[C@H]45)c3c(=O)c2c1
InChIKey: ZPTZOXPYMMOGAB-OXJNMPFZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau (unknown origin) aggregation expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 467.59, ALogP 5.4, HBA 7, HBD 1, PSA 84.71, QED 0.3
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1cccc(-c2cccc(C(=O)OC)c2)c1.Cl
InChIKey: FGHFNPRSDKZAQT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of wild type Plasmodium falciparum DHFR using DHF as substrate assessed as inhibition constant in presence of NADPH by UV-Vis spectrometry analysis
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 362.43, ALogP 3.25, HBA 6, HBD 2, PSA 104.12, QED 0.68
Compound (SMILES): C=CC(=O)N(C)Cc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCO2
InChIKey: JRNWBFIHIFCYKC-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Displacement of biotinylated lipid pocket probes from His-tagged TEAD1 (unknown origin) preincubated for 4 hrs followed by lipid pocket probe addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.39, ALogP 3.82, HBA 4, HBD 1, PSA 59, QED 0.74
Compound (SMILES): C[C@@H](Nc1ncc(-c2cncc(S(C)(=O)=O)c2)cn1)c1ccc(F)cc1
InChIKey: HDGSHJJPGDKMFP-GFCCVEGCSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 372.43, ALogP 3.25, HBA 6, HBD 1, PSA 84.84, QED 0.74
Compound (SMILES): c1cc2c(cc1N1CCCC1)CNCC2
InChIKey: WKLZNEXHHBPQLT-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 202.3, ALogP 1.93, HBA 2, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)c1F
InChIKey: NDVCMXVWJKVQIS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 7001 nM (pChEMBL 5.159999847412109)
Descriptors: MW 505.51, ALogP 3.46, HBA 9, HBD 4, PSA 144.9, QED 0.24
Compound (SMILES): CCCN1CCCCOc2cccc(c2)C[C@@H]([C@H](O)CNC(C)(C)c2cccc(OC)c2)NC(=O)c2cccc(c2)C1=O
InChIKey: FGOYNOLZZKCCHM-AJQTZOPKSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of recombinant Plasmodium falciparum 3D7 PMX using DABCYLHSFIQEGKEE-EDANS as fluorogenic substrate incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 587.76, ALogP 4.95, HBA 6, HBD 3, PSA 100.13, QED 0.35
Compound (SMILES): Oc1cc(OCc2ccc(F)c(F)c2)ccc1CNc1ccccc1
InChIKey: CGWNUJADTOHDQY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using kynuramine as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 341.36, ALogP 4.86, HBA 3, HBD 2, PSA 41.49, QED 0.67
Compound (SMILES): CCCCOc1cccc(CC(=O)Nc2ccc(N3CCC(Nc4nnc(NC(=O)CCCC)s4)CC3)nn2)c1
InChIKey: DLNIOHJBGKHAOD-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 566.73, ALogP 4.9, HBA 10, HBD 3, PSA 134.26, QED 0.23
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1cc([N+](=O)[O-])ccc1N(C(=O)CCl)C2c1ccccc1
InChIKey: BJYPWZAKWFJVEZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 439.9, ALogP 4.98, HBA 5, HBD 1, PSA 92.55, QED 0.41
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(Sc2c(Cl)cccc2Cl)c1C1CC1
InChIKey: WHXZUNCEUZTRLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 449.36, ALogP 5.05, HBA 5, HBD 1, PSA 64.09, QED 0.51
Compound (SMILES): Nc1nn(-c2ccccc2)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: NRYKLRJVRBXJSZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 352.35, ALogP 0.9, HBA 7, HBD 4, PSA 135.16, QED 0.4
Compound (SMILES): Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNC(=O)OC(C)(C)C
InChIKey: ORXVYFUTEAZLIN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 531.68, ALogP 5.63, HBA 8, HBD 1, PSA 91.16, QED 0.31
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(OC/C=C/c2ccccc2)CCC3)CC1
InChIKey: SSTIFFIMMRZJHB-JXMROGBWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain assessed as inhibition constant by competition binding assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 390.57, ALogP 5.33, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@@H]1CCN(c2ccc3ncc(-c4ccccn4)n3n2)C1
InChIKey: IKJRKNZBCCOIFV-OAHLLOKOSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 501.9, ALogP 4.86, HBA 6, HBD 2, PSA 87.45, QED 0.42
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(c2)CCO3)C(=O)N1C
InChIKey: BAUOZGQJLRLMNO-FEEIMYBTSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 357.45, ALogP 2.44, HBA 5, HBD 1, PSA 63.16, QED 0.79
Compound (SMILES): Cc1nnc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc12)OC(C)(C)C(=O)N3C
InChIKey: VLKMHSRFELLNSM-LLVKDONJSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal his 6-tagged human SOS1 (564 to 1049 residues)/ N-terminal GST tagged recombinant human wild type KRAS (1 to 188 residues) protein-protein interaction incubated for 60 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 444.46, ALogP 5.32, HBA 5, HBD 1, PSA 67.35, QED 0.59
Compound (SMILES): O=C(O)C1=C(C(=O)N(Cc2ccccc2)Cc2ccccc2)CN2C[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cc4ccccc4[nH]3)C(=O)N12
InChIKey: WAYANGHJGYFOIO-TWJUONSBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 Main protease by FRET assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 696.76, ALogP 3.63, HBA 6, HBD 4, PSA 155.15, QED 0.16
Compound (SMILES): COc1ccnc(S(=O)(=O)/C=C/c2ccc(Cl)cn2)c1
InChIKey: QCCMEBCSMJIXHP-FNORWQNLSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 1313 nM (pChEMBL 5.880000114440918)
Descriptors: MW 310.76, ALogP 2.58, HBA 5, HBD 0, PSA 69.15, QED 0.87
Compound (SMILES): Cc1ccc(C2=N[C@@H](CC(=O)Nc3ccc(C(=O)NO)cc3)c3nnc(C)n3-c3ccccc32)cc1
InChIKey: MVPYASWRPWFANF-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 480.53, ALogP 3.92, HBA 7, HBD 3, PSA 121.5, QED 0.3
Compound (SMILES): C#Cc1c[n+](C)ccn1
InChIKey: FFUABMBEXGAHFH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 119.15, ALogP -0.11, HBA 1, HBD 0, PSA 16.77, QED 0.34