lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(C)c(C#N)ncc3[nH]2)cc1O
InChIKey: IZGYTCJOWJTOAB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: ENPP1 Assay (TMP): Materials:Assay Buffer: 1 mM CaCl2, 0.2 mM ZnCl2, 50 mM Tris, pH 9.0 Substrate: 1.5 mM Thymidine 5′-monophosphate disodium salt hydrate (Sigma: T4510)Assay Conc.: 150 μM. Enzyme: 1 ng/μL Recombinant Human ENPP-1 Protein (purified in-house)Assay Conc.: 5 ng/well of DMSO in 96-well clear assay plates.Methods:A ten point serial dilution of drugs was prepared in 10× in assay buffer with the final assay concentrations starting at 10 μM, 3 μM, 1 μM, 0.3 μM . . . 0 μM. A dilution of DMSO was included as a control. The assay plate was set up as follows with each well in duplicate: 75 μL assay buffer+10 μL ENPP1 inhibitor or DMSO Dilutions+10 μL Substrate+5 μL Enzyme (5 ng). Both the enzyme and substrate were added to opposite sides of the well to ensure that there was no interaction until all wells had both components. The plate was then centrifuged gently for 10 seconds, followed by an incubation at 37° C. for 45 minutes. The reaction was quantified by measuring absorbance at 405 nm using the Envision Plate Reader.
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 369.41, ALogP 2.58, HBA 7, HBD 3, PSA 123.92, QED 0.59
Compound (SMILES): CCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2cc(OCC(=O)NCCOCP(C)(C)=O)ccc21
InChIKey: DXVNYGRCASBPNU-UHFFFAOYSA-O
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 567.01, ALogP 2.02, HBA 9, HBD 3, PSA 154.34, QED 0.16
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)CCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: JZZQCWSGCPALEP-NTCAYCPXSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 84.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 465.6, ALogP 3.12, HBA 5, HBD 4, PSA 112.22, QED 0.18
Compound (SMILES): Nc1cccc(-c2c(-c3cn[nH]c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: NEAJWUKNRWPSCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 599.58, ALogP 6.2, HBA 9, HBD 3, PSA 153.95, QED 0.18
Compound (SMILES): Cc1cc(CN2C(=O)[C@H](C)N(C)c3nc(Nc4cc(F)c(O)c(F)c4)ncc32)on1
InChIKey: AZJKTFMVKCDMSG-JTQLQIEISA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1 delta assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 416.39, ALogP 2.87, HBA 8, HBD 2, PSA 107.62, QED 0.63
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(Nc2cn[nH]c2)n1
InChIKey: HUZPZZNYAAUFLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of His-tagged IRE1alpha (G547 to L977 residues) (unknown origin) expressed in Sf9 cells preincubated with anti-His Europium labeled antibody for 1 hr prior to compound addition followed by tracer 236 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 584.06, ALogP 6.71, HBA 8, HBD 3, PSA 134.78, QED 0.18
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AIAPZNJOJFJSQR-CUPIEXAXSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of C-terminal 10-His tagged human recombinant HGFA (Gln36 to Ser655 residues) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 793.95, ALogP 3.23, HBA 9, HBD 8, PSA 233.28, QED 0.04
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCC3c3ccccc3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: HJKZIXIAJKBXIJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 758.86, ALogP 7.84, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): CCN1C(=O)N(c2ccc(C3CC3)cc2)C(=O)C12CCN(CC1CCOCC1)CC2
InChIKey: MWQKGNAORRKIIL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by whole cell patch clamp recording
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 411.55, ALogP 3.61, HBA 4, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc5ccccc5c4)cs3)c(=O)oc12
InChIKey: YBEYJRXDMOLVDP-LQKURTRISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 455.54, ALogP 6.3, HBA 7, HBD 1, PSA 76.72, QED 0.18
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2cccc(Cl)c2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: USLQMSCWXYWOMC-KDXMTYKHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-X protein with its ligand in an assay based on Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) methodology. Recombinant human 0.05 nM Bcl-2/0.03 nM Bcl-X protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 0.1 μM for Bcl-2 assay, and 10 μM for Bcl-xl assay, 3-fold serially diluted, 10 points; or maximum concentration is 0.02 μM for Bcl-2 assay, and 2 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide (0.5 nM for Bcl-2, 0.3 nM for Bcl-xl) and MAb Anti 6His Tb cryptate Gold were added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (337 nm-520 nm-490 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2/Bcl-X interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the TR-FRET signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. To improve the assay sensitivity and test more potent compounds in the present application, the bcl-2 concentration was reduced in method B.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 854.43, ALogP 8.46, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2C(F)(F)F)cn1
InChIKey: KSGRHPFFOUUFPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of N-terminal GST-tagged human CDK4 (4 to 303 residues)/N-terminal GST-tagged human Cyclin D1 (4 to 295 residues) expressed in Sf9 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 462.5, ALogP 1.97, HBA 8, HBD 2, PSA 113.24, QED 0.67
Compound (SMILES): COc1cc(C2CCCNC2)c(OC)cc1Cl
InChIKey: DMIFTRWDVOHLPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5-HT2CR expressed in HEK293 cells assessed as inhibition of 5-HT induced response incubated for 5 mins by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 255.74, ALogP 2.82, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(NC(=O)CCCCNC(=O)/C=C/c3cccnc3)cc2)n1
InChIKey: GLCBRQFDVVWJFH-TWELOPNOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wildtype IDH1 (unknown origin) using DL-isocitrate as substrate incubated for 60 mins in presence of NADP by fluorescence microplate reader
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 571.68, ALogP 4.96, HBA 8, HBD 3, PSA 138.44, QED 0.19
Compound (SMILES): O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)NNC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: GXOMQJCXRLJAFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant (unknown origin)
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 608.07, ALogP 5.94, HBA 7, HBD 3, PSA 105.12, QED 0.15
Compound (SMILES): COc1c([C@H](C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cnn(CCN2CCOCC2)c1=O
InChIKey: FQUUPLFMLATBQZ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 510.53, ALogP 1.43, HBA 12, HBD 2, PSA 146.44, QED 0.37
Compound (SMILES): O=C(NC1CNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: ZZGUXKVYHYPOAE-XEUUEJNQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-yohimbine from human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells measured after 30 mins by microbeta2 liquid scintillation counting analysis
Measurement: EC50 = 999 nM (pChEMBL 6)
Descriptors: MW 394.52, ALogP 1.56, HBA 4, HBD 4, PSA 80.39, QED 0.62
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIKey: IHWPUDTUIZEHDW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A (unknown origin) incubated for 1 hrs in presence of [gamma-33P]-ATP by microplate scintillation counter based radiometric protein kinase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.87, ALogP 4.17, HBA 7, HBD 1, PSA 120.02, QED 0.34
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(N3CCN(Cc4cccc(-c5ccncc5)c4)CC3)cc2)cc1OC
InChIKey: DUVLVHIIENURIG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human Hepatocyte using Luciferin-IPA as substrate
Measurement: IC50 = 1637 nM (pChEMBL 5.789999961853027)
Descriptors: MW 695.78, ALogP 6.7, HBA 9, HBD 2, PSA 126.24, QED 0.16
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1
InChIKey: KPPRBOLFVPVWMS-OERUSLLMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 PLpro BetaCoV/Wuhan/WIV04/2019 expressed in Escherichia coli BL21(DE3) using ISG-AMC substrate incubated for 3 hrs by FRET analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 520.63, ALogP 1.41, HBA 6, HBD 4, PSA 139.62, QED 0.23
Compound (SMILES): N#Cc1cccc(CN2CCC(Nc3c(-c4cc[nH]n4)cnc4[nH]ccc34)CC2)c1
InChIKey: VOYBVJQNWLKCPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 2612 nM (pChEMBL 5.579999923706055)
Descriptors: MW 397.49, ALogP 3.9, HBA 5, HBD 3, PSA 96.42, QED 0.47
Compound (SMILES): Clc1cccc2c1OCCC2c1c[nH]cn1
InChIKey: QDHLENADVHBGDN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at alpha2C-adrenoceptor (unknown origin) expressed in CHO-alpha2C-PKAcatEGFP cells assessed as increase in intracellular calcium level measured after 15 mins incubation by Micro automated microscopy
Measurement: EC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 234.69, ALogP 2.98, HBA 2, HBD 1, PSA 37.91, QED 0.82
Compound (SMILES): Clc1ccc(Cn2cc(-c3ccnc(-c4ncc(-c5ccccc5)[nH]4)c3)cn2)cc1
InChIKey: PKRKUSOJUONPPA-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q92569
Assay: Inhibition of P13Kgamma (unknown origin) in the presence of ATP by scintillation proximity assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 411.9, ALogP 5.7, HBA 4, HBD 1, PSA 59.39, QED 0.4
Compound (SMILES): CCN(CC)CCNC(=O)[C@H]1CC[C@H](NC(=O)c2cnc3nc2Nc2ccc(Cl)c(c2)OC/C=C\CN3)CC1
InChIKey: QLBFPPCIKGUBAH-LXAIDMBKSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 556.11, ALogP 3.98, HBA 8, HBD 4, PSA 120.51, QED 0.36
Compound (SMILES): Cc1cc(N2CC(CC(=O)N3Cc4nc(C)cc(C)c4C3)C2)ccn1
InChIKey: ONXSNCFVFDTWGY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.44, ALogP 2.77, HBA 4, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(C3CCN(Cc4ccc5c(cnn5C)c4)CC3)cc2)cc1OC
InChIKey: AQZWUWWIYZYMFP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human Hepatocyte using Luciferin-IPA as substrate
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 654.77, ALogP 7.02, HBA 8, HBD 2, PSA 110.61, QED 0.17
Compound (SMILES): Cc1cc(NS(=O)(=O)Cc2ccccc2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: LZRZUYWPMTWBDJ-DEOSSOPVSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of His-tagged IRE1alpha (G547 to L977 residues) (unknown origin) expressed in Sf9 cells preincubated with anti-His Europium labeled antibody for 1 hr prior to compound addition followed by tracer 236 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 580.71, ALogP 5.9, HBA 8, HBD 3, PSA 118.13, QED 0.2
Compound (SMILES): O=C(NCc1cccc(O)c1)c1cccn1Cc1ccc(F)cc1
InChIKey: ULHMKEMZNYUMKR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.36, ALogP 3.31, HBA 3, HBD 2, PSA 54.26, QED 0.76
Compound (SMILES): OC[C@H](O)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: YVZKNMQOHNVSQK-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG in HEK293 cells measured after 5 mins by patch-clamp assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 384.91, ALogP 3.08, HBA 4, HBD 2, PSA 56.59, QED 0.85
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCCCN1CCN(CCc2ccccc2)CC1
InChIKey: PHUHOIDFUZYNAU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB based Ellman's method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 486.7, ALogP 5.13, HBA 4, HBD 1, PSA 40.51, QED 0.38
Compound (SMILES): COc1cc2ncnc(N3CCN(c4ccccc4)CC3)c2cc1OC
InChIKey: PNANLHXVMDRPFB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 measured after 2 hrs by FRET assay
Measurement: IC50 = 1314 nM (pChEMBL 5.880000114440918)
Descriptors: MW 350.42, ALogP 2.97, HBA 6, HBD 0, PSA 50.72, QED 0.72
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3cccc(OCc4ccccc4)c3)ncc21
InChIKey: LTWOGWNCZFAQMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.51, ALogP 5.17, HBA 6, HBD 1, PSA 61.08, QED 0.47
Compound (SMILES): O=C(N[C@@H]1C[C@@H](C(=O)NC(CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)N(C(=O)c2cnoc2C2CC2)C1)c1c[nH]nn1
InChIKey: HGJWYVLBDWMYDC-SEUBTSBCSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Binding affinity to bovine serum albumin by fluorescence polarization assay
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 877.89, ALogP 3.39, HBA 14, HBD 8, PSA 283.46, QED 0.05
Compound (SMILES): O=C(COc1ccc(Br)cc1)Nc1ccc2nc[nH]c2c1
InChIKey: OMPWLXOPMAMOCA-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of human P2Y1R stably expressed in ADP-stimulated HEK293 cells incubated for 0.5 hrs by IP3 production assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.18, ALogP 3.34, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: JORFENHUBPMMNJ-ZLKHBANCSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1937.17
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccnc(Nc3cc(-c4ccc5nnn(C(C)C)c5c4)ccn3)c2)CC1
InChIKey: FRUDYEUOYPWKKU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 166.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 484.61, ALogP 4.38, HBA 8, HBD 1, PSA 92.07, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2cnc3c(-c4cc(OC)cc(OC)c4)ncnc32)cc1
InChIKey: FDYYKFWGYGBXLY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) by ELISA
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 415.45, ALogP 3.68, HBA 7, HBD 1, PSA 91.16, QED 0.46
Compound (SMILES): CN(C)Cc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: HQDFMNJNVUENSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 655.69, ALogP 6.69, HBA 10, HBD 1, PSA 120.31, QED 0.18
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)N(C(=O)COc2ccc(Cl)cc2Cl)CCCCOc2ccc(F)cc2CN1C#N
InChIKey: GACCXUQYGGYVOX-SANMLTNESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S using Z-Phe-Arg-AMC as substrate incubated for 60 mins
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 599.49, ALogP 5.48, HBA 6, HBD 0, PSA 86.11, QED 0.36
Compound (SMILES): Cl.O=C(CCN1CCCCC1)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: WOIDFGUEVKUZBC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from monoclonal DOR (unknown origin) expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.7, ALogP 5.66, HBA 3, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c3c2-c2ccccc2)cn1
InChIKey: BBEKTQZNBOIUQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 171.7 nM (pChEMBL 6.760000228881836)
Descriptors: MW 598.59, ALogP 6.62, HBA 9, HBD 1, PSA 117.07, QED 0.22
Compound (SMILES): CNCCCn1c2ccccc2c2c3cn[nH]c3c3c4ccccc4[nH]c3c21.Cl.Cl
InChIKey: AWKFHHVRTREQTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM-2 (unknown origin)
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 367.46, ALogP 4.91, HBA 3, HBD 3, PSA 61.43, QED 0.39
Compound (SMILES): CCCCC#Cc1nc2c(N)nc(-c3ccco3)nc2n1[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: YROBLOXLHQVABO-PRIMNGNOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 399.48, ALogP 2.18, HBA 9, HBD 3, PSA 123.22, QED 0.45
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(/C=C/C(=O)NCCCCCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: NHNKEXLAMUNCKG-ZBJSNUHESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 554.78, ALogP 7.97, HBA 5, HBD 4, PSA 108.72, QED 0.08
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)CCC3CC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: SCAJMLPNGMETQW-QFIPXVFZSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of His-tagged IRE1alpha (G547 to L977 residues) (unknown origin) expressed in Sf9 cells preincubated with anti-His Europium labeled antibody for 1 hr prior to compound addition followed by tracer 236 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 558.71, ALogP 5.5, HBA 8, HBD 3, PSA 118.13, QED 0.23
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(C(=O)NCCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: JYGANUXFIOAQPJ-INIZCTEOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 613.6, ALogP 0.54, HBA 11, HBD 5, PSA 194.77, QED 0.11
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3c(F)cccc3Cl)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: WMNVDBRPFWXVEU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 2915 nM (pChEMBL 5.539999961853027)
Descriptors: MW 825.32, ALogP 9.02, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1cnc(N)c(c1)OC/C=C\CN2
InChIKey: GBBCLTDGXQECOO-ARJAWSKDSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 355.4, ALogP 1.7, HBA 8, HBD 4, PSA 127.08, QED 0.6
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)NO)cc3)ccnc2n1
InChIKey: DLTFWMDUGAOHIZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.32, ALogP 2.48, HBA 6, HBD 2, PSA 93.57, QED 0.55
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3sc(C4CCCCC4)nc23)cc1Cl
InChIKey: AAYPUNZSIOCXBW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 428.39, ALogP 7.94, HBA 4, HBD 1, PSA 37.81, QED 0.36
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)Oc2ccc(cc2)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: PLLBBBICXMICNE-YDPTYEFTSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of N-terminal Met/6His tagged human recombinant matriptase catalytic domain (Gly596 to Val855 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 754.91, ALogP 3.34, HBA 9, HBD 7, PSA 217.49, QED 0.05
Compound (SMILES): CCCCC#Cc1nc2c(NC)nc(-c3cccs3)nc2n1[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: VBXKKOLNJBPXHL-CBLJQSSYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand I-AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 429.57, ALogP 3.11, HBA 9, HBD 3, PSA 96.09, QED 0.42
Compound (SMILES): CC(=O)N1CCC(CCn2nc(-c3ccc4[nH]cc(C)c4c3)c3c(N)ncnc32)CC1
InChIKey: HCGVOSYLBCMBNI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in HEK293 cells by manual patch clamp method
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 417.52, ALogP 3.51, HBA 6, HBD 2, PSA 105.72, QED 0.53
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1nc(NC(=O)C2CC2)c2ncn(C)c2n1
InChIKey: GJKBBBXYMKONOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 393.43, ALogP 3.05, HBA 7, HBD 1, PSA 99.73, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: FAOHPZQSKWYCLB-BWVMMWDHSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 12 mins by SPE-MS analysis
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1811.11
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)N[C@H]3CC[C@H](C(=O)N4CCOCC4)CC3)c(n1)N2
InChIKey: VWGTYKAKKBJJQT-OTBKEPOOSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 517.59, ALogP 2.6, HBA 9, HBD 3, PSA 141.5, QED 0.52
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: JGIQFFSVUHYQDW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Bunyavirus La Crosse
UniProt: A5HC98
Assay: Inhibition of N-terminal His-tagged LACV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 357.71, ALogP 3.93, HBA 3, HBD 2, PSA 60.77, QED 0.8
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(N)c(c1)OC/C=C/CCN2
InChIKey: RVMVPBZDKHOVRJ-HWKANZROSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 368.44, ALogP 2.69, HBA 7, HBD 4, PSA 114.19, QED 0.48
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](NC(=O)CCNC(=N)N)CN2C1=O
InChIKey: KLOVFBFHFHKKJQ-LAPVVZJTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1219.42
Compound (SMILES): COc1cnc2c(-c3nc4ccc5c(c4s3)C[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(C)cc2n1
InChIKey: DIAUOBBDSSHRHF-MRXNPFEDSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 514.57, ALogP 4.87, HBA 10, HBD 1, PSA 121.24, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](CCC(=O)NCc2ccccc2)C(=O)O)cc1
InChIKey: YJZSRDUHGUXYJX-QGZVFWFLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 390.46, ALogP 1.82, HBA 4, HBD 3, PSA 112.57, QED 0.6
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ncccc21)NC[C@H](NC(=O)c1ccccc1Cl)C(=O)O
InChIKey: GLAPOVNKDGONRS-LBPRGKRZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of recombinant human Integrin alphaVbeta5 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.81, ALogP 0.38, HBA 6, HBD 4, PSA 146.18, QED 0.44
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3csc(O)n3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1ccc(Cl)c(Cl)c1
InChIKey: MNYFYJPPTJLAMF-DRRXZNNHSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human galectin-3 by competitive fluorescence polarization assay
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 505.41, ALogP 2.84, HBA 11, HBD 3, PSA 122.75, QED 0.46
Compound (SMILES): Nc1nn(C(=O)C23CC4CC(CC(C4)C2)C3)c(N)c1/N=N/c1ccccc1
InChIKey: WXGBWZHQBYGIKT-WCWDXBQESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA XII assessed as inhibition constant
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 364.45, ALogP 4.32, HBA 7, HBD 2, PSA 111.65, QED 0.79
Compound (SMILES): O=C(CCCCc1ccc2c(n1)NCCC2)NCC(NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: QGOXLUXYLLZODC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta6 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 < 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 493.39, ALogP 3.46, HBA 5, HBD 4, PSA 120.42, QED 0.38
Compound (SMILES): Nc1nc(-c2ccc(I)cc2)nc2ccccc12
InChIKey: LEVZCFMUCZMJMA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 50 mins by EROD assay
Measurement: IC50 = 1245 nM (pChEMBL 5.909999847412109)
Descriptors: MW 347.16, ALogP 3.48, HBA 3, HBD 1, PSA 51.8, QED 0.69
Compound (SMILES): CS(=O)(=O)N(Cc1ccc(S(N)(=O)=O)cc1)Cc1cccc(OCC(=O)O)c1
InChIKey: LRZJDNUNCFXTOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 428.49, ALogP 0.76, HBA 6, HBD 2, PSA 144.07, QED 0.6
Compound (SMILES): Clc1ccc(Oc2nc3ccccc3c3[nH]c(C4CCCCC4)nc23)cc1Cl
InChIKey: WPBFEAMZCCJNSG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 412.32, ALogP 7.26, HBA 3, HBD 1, PSA 50.8, QED 0.39
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)CCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: QHHUXNDUTCMUPI-XNTDXEJSSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 451.57, ALogP 3.44, HBA 5, HBD 4, PSA 112.22, QED 0.2
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc(F)cc1F
InChIKey: WNNYXKZYAUWGQX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A (unknown origin) incubated for 1 hrs in presence of [gamma-33P]-ATP by microplate scintillation counter based radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.4, ALogP 3.89, HBA 5, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): Cc1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: RNBSYOSVBOWLQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 442.52, ALogP 2.93, HBA 7, HBD 2, PSA 89.64, QED 0.42
Compound (SMILES): CC(C)c1ccccc1C1CCCN1c1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)cc1
InChIKey: YUYMDUCFGJPBLP-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 814.97, ALogP 9.35, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): N[C@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4n3)cc2)C1
InChIKey: WCADNSJQHAGKBX-FQEVSTJZSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of eIF4E phosphorylation at ser209 residue in human HeLa cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 721.8 nM (pChEMBL 6.139999866485596)
Descriptors: MW 437.5, ALogP 4.37, HBA 6, HBD 1, PSA 89.66, QED 0.45
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccccc3O)ncc21
InChIKey: IDACVQJLJATWDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.38, ALogP 3.3, HBA 6, HBD 2, PSA 72.08, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: IRMCCOKMDYKCOY-CMDAFTHHSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of recombinant human TET3 catalytic domain (E824 to I1795 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 1845.07
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1C1CC1)c1cc(Cl)c(F)cc21
InChIKey: LJPOSFHRBZRBMV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 368.8, ALogP 3.94, HBA 5, HBD 0, PSA 52.71, QED 0.54
Compound (SMILES): Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: BYOBHPAJSXZBSI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal FLAG-tagged human recombinant HDAC2 (1 to 488 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 423.51, ALogP 3.14, HBA 4, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCOCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)C(C)(C)C)cc1
InChIKey: QANLZMZKZIPVPD-DRTKLYQKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 854.09, ALogP 6.45, HBA 10, HBD 6, PSA 205.08, QED 0.04
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(NC(=O)C3CCN(C(=O)/C=C/c4cccnc4)CC3)cc2)n1
InChIKey: DACYYKWDCIPOGP-JWFSSGQFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wildtype IDH1 (unknown origin) using DL-isocitrate as substrate incubated for 60 mins in presence of NADP by fluorescence microplate reader
Measurement: IC50 = 11054 nM (pChEMBL 4.960000038146973)
Descriptors: MW 583.69, ALogP 4.92, HBA 8, HBD 2, PSA 129.65, QED 0.34
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QXJUTFDGJCERQX-FMVQCECXSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 12 mins by SPE-MS analysis
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 1819.13
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4c3)cc2)CC1
InChIKey: JMOODDNVNBVCOJ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of eIF4E phosphorylation at ser209 residue in human HeLa cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 128.9 nM (pChEMBL 6.889999866485596)
Descriptors: MW 464.57, ALogP 5.58, HBA 5, HBD 0, PSA 53.99, QED 0.35
Compound (SMILES): O=C(c1ccccc1Cl)c1cccn1Cc1ccc(O)cc1
InChIKey: YFRDULUJBAIREC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.77, ALogP 4.13, HBA 3, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): COc1cc(C(=O)NCCCOc2cccc([C@](O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: BEAHWTUOXGWPGA-MQYYMTMWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in male albino Dunkin-Hartley guinea pig trachea assessed as inhibition of carbachol-induced smooth muscle contraction in presence of propranolol
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 855, ALogP 5.96, HBA 11, HBD 6, PSA 182.68, QED 0.04
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N3C[C@@H]4CCN(C)[C@@H]4C3)cn2)c2ncn(C)c2n1
InChIKey: KNVMXRMFAFMEPO-GHTZIAJQSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 509.57, ALogP 3.25, HBA 10, HBD 1, PSA 125.09, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(N3CC[N+](C)(C)CC3)cc2)n1.[I-]
InChIKey: ODALIESSOHQJKR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGM1
Assay: Partial agonist activity at human alpha9 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 325.44, ALogP 2.54, HBA 3, HBD 1, PSA 45.23, QED 0.88