lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@H](CF)C3)n2)c(F)c1F
InChIKey: RLYAIHDUTSGWSP-OALUTQOASA-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 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 602.61, ALogP 5.05, HBA 8, HBD 3, PSA 118.13, QED 0.17
Compound (SMILES): Cc1ccc(NC(=O)c2cccn2Cc2ccc(F)cc2)cc1
InChIKey: QCRQAWHFBOKHFZ-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 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 308.36, ALogP 4.24, HBA 2, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(N2CCN(C3COC3)CC2)c2ccccc12
InChIKey: RPDOPYXHPFECBW-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of PKal (unknown origin) using H-D-Pro-Phe-Arg-pNA-2HCl as substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.52, ALogP 2.28, HBA 9, HBD 1, PSA 102.4, QED 0.5
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1cc(Br)cc(Br)c1
InChIKey: WHWPNVHLZGFSQQ-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 540.22, ALogP 5.14, HBA 5, HBD 1, PSA 76.88, QED 0.38
Compound (SMILES): Cc1cc(-c2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)ccn1
InChIKey: YPHBUJPYVMMZOJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 370.33, ALogP 4.67, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(N)c1
InChIKey: VUDSCOCEYOZLJD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.35, ALogP 1.67, HBA 6, HBD 1, PSA 72.34, QED 0.74
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3C3CC3)c(F)c2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: NZIDJKATSPFBKN-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 830.94, ALogP 9.25, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): CC(NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2c(C#N)ncn2c1N1CCS(=O)(=O)C(C)C1
InChIKey: JUQFRGPVIULNNW-UHFFFAOYSA-N
Target: Small ribosomal subunit protein eS6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62753
Assay: Inhibition of Ribosomal protein S6 kinase in human THP-1 cells by ELISA analysis
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 528, ALogP 1.6, HBA 11, HBD 2, PSA 163.78, QED 0.4
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNCCCc1cn(CCCCc2ccccc2)nn1
InChIKey: BQFHLQVMYGAKOM-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from beta-2 AR (unknown origin) overexpressed in HEK293 cell membrane assessed as dissociation constant (K) incubated for 90 mins by liquid scintillation analysis
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 448.61, ALogP 3.99, HBA 6, HBD 2, PSA 72.2, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(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](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ZEZRGKDGUQHUAS-YQQFOEJGSA-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 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 2029.36
Compound (SMILES): Cc1nc2ccc(-c3ccncc3)nn2c1-c1cccc(OC(F)(F)F)c1
InChIKey: YSMNHYFBBOMUFX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding affinity to biotinylated super-streptavidin biosensor immobilised CLK1 (unknown origin) assessed as dissociation constant by biolayer interferometry
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 370.33, ALogP 4.67, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): COc1ccc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)cc1OC
InChIKey: ZNLMEKSMDVXWRY-HNNXBMFYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of SYK in IL-3 stimulated mouse BaF3-TEL/SYK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 2.46, HBA 9, HBD 2, PSA 106.43, QED 0.51
Compound (SMILES): CCC(=O)Nc1ccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)cc1
InChIKey: BJNLYPVJPNQSND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 1771 nM (pChEMBL 5.75)
Descriptors: MW 437.55, ALogP 3.8, HBA 8, HBD 3, PSA 105.47, QED 0.49
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)ccc1OC(C)(C)C(=O)O
InChIKey: MBBHVWQHAJNZPV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.47, ALogP 4.58, HBA 4, HBD 1, PSA 53.01, QED 0.72
Compound (SMILES): Cc1cccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c1
InChIKey: ITDJHRPDSVBHRT-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 322.41, ALogP 3.9, HBA 5, HBD 1, PSA 51.85, QED 0.8
Compound (SMILES): Cc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)cc1C
InChIKey: LKHBVMHFJYFFKV-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 336.44, ALogP 4.21, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): Nc1cccc(-c2c(-c3cc[nH]n3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: PCYYUIIBSKPSCD-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 = 77.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 599.58, ALogP 6.2, HBA 9, HBD 3, PSA 153.95, QED 0.18
Compound (SMILES): Nc1ccc2cc1OC/C=C/CNc1ncc(-c3ccccn3)c(n1)N2
InChIKey: ZIBNPRMRTSOPFE-ONEGZZNKSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 346.39, ALogP 3.22, HBA 7, HBD 3, PSA 97.98, QED 0.46
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CSCCNCc3cccnc3C(C)(C)C)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: PYMRXCFAOAFTGR-DYVMYPEFSA-N
Target: Protein arginine N-methyltransferase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P2P2
Assay: Inhibition of PRMT9 methylation (unknown origin) by in-cell Western blot analysis
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 486.64, ALogP 2.16, HBA 10, HBD 4, PSA 131.34, QED 0.35
Compound (SMILES): Cl.O=C(/C=C/c1ccco1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WLFWKBMOMGVGSW-KJZQOGBRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 8.75 nM (pChEMBL 8.0600004196167)
Descriptors: MW 462.55, ALogP 2.75, HBA 6, HBD 3, PSA 95.17, QED 0.59
Compound (SMILES): O/N=C/CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: TZHDABLSSVGCNR-CPNJWEJPSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells
Measurement: EC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 292.34, ALogP 4.4, HBA 4, HBD 1, PSA 58.62, QED 0.43
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCc4n[nH]c5cc(F)ccc45)CC[C@@H]32)N1
InChIKey: IYWYHDLOCSDKEQ-UWJYYQICSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by competition binding based scintillation counter analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 405.48, ALogP 3.26, HBA 4, HBD 2, PSA 64.26, QED 0.7
Compound (SMILES): CC(=O)OCCn1cccc1C(=O)c1ccccc1Cl
InChIKey: GQSOFPJIGWPTDD-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 291.73, ALogP 2.94, HBA 4, HBD 0, PSA 48.3, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(-c3c(-c4cnn(C)c4)oc4ncnc(Oc5ccc(NC(=O)c6cccn(-c7ccc(F)cc7)c6=O)cc5)c34)cc2)CC1
InChIKey: FPLGAASDZAAKLR-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 696.74, ALogP 6.38, HBA 11, HBD 1, PSA 123.55, QED 0.19
Compound (SMILES): CC(c1cnn(C(C)(C)C)c(=O)c1N(CCO)CCO)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: RZVQZONWYMNTJE-UHFFFAOYSA-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 526.57, ALogP 1.63, HBA 12, HBD 4, PSA 168.44, QED 0.26
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(CC(F)(F)F)C2)n1
InChIKey: MSLCBXFEYCLQNV-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 683.16, ALogP 7.69, HBA 8, HBD 2, PSA 109.34, QED 0.16
Compound (SMILES): CNCCN(C)Cc1ccccc1OC1CCC(COC)(COC)CC1.Cl.Cl
InChIKey: DDQCHXLIWNXUOS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 364.53, ALogP 2.94, HBA 5, HBD 1, PSA 42.96, QED 0.65
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(C#N)c(c1)OC/C=C\CN2
InChIKey: VRIFHRFJAFIDKD-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 364.41, ALogP 2.59, HBA 7, HBD 3, PSA 111.96, QED 0.7
Compound (SMILES): Cc1cc(CN2CCN(c3ncc(C(F)(F)F)cn3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: CNSDIANIGRQALJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 452.48, ALogP 3.68, HBA 6, HBD 1, PSA 78.79, QED 0.72
Compound (SMILES): CCOC(=O)CCCn1cccc1C(=O)c1ccccc1Cl
InChIKey: STMNCCIBNBNPDL-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 319.79, ALogP 3.72, HBA 4, HBD 0, PSA 48.3, QED 0.58
Compound (SMILES): O=C(C[C@H](Cc1ccc(O)cc1)n1nncc1CNS(=O)(=O)c1ccc(-c2ccccn2)s1)NO
InChIKey: LWNJKRUKVSPFJT-INIZCTEOSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) using L-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 514.59, ALogP 2.27, HBA 10, HBD 4, PSA 159.33, QED 0.19
Compound (SMILES): CN1CC[C@H](OC(=O)[C@@H]2[C@H]3C[C@H]4c5[nH]c6ccccc6c5CCN4C[C@@H]3CC[C@@H]2O)C1
InChIKey: BYRAPCDNKKBHQX-MLBFCADUSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 423.56, ALogP 2.72, HBA 5, HBD 2, PSA 68.8, QED 0.73
Compound (SMILES): COc1cccc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)c1
InChIKey: HHTVRGGULXZWAQ-HNNXBMFYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of SYK in IL-3 stimulated mouse BaF3-TEL/SYK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.51, ALogP 2.45, HBA 8, HBD 2, PSA 97.2, QED 0.58
Compound (SMILES): CC(=O)c1cccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c1
InChIKey: XBTVLQSGUDFJIU-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 = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 350.42, ALogP 3.8, HBA 6, HBD 1, PSA 68.92, QED 0.73
Compound (SMILES): O=C(CO)Nc1cccc(NC(=O)c2cccnc2)c1
InChIKey: ZKSUZZIQWIUBCQ-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 271.28, ALogP 1.26, HBA 4, HBD 3, PSA 91.32, QED 0.78
Compound (SMILES): Cc1cc(CN2CCN(c3cc(C(F)(F)F)ccn3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: GDPFIUVBXDPQQD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 451.49, ALogP 4.28, HBA 5, HBD 1, PSA 65.9, QED 0.71
Compound (SMILES): CC(C)n1nnc2ccc(-c3ccnc(Nc4cc(C(=O)N5CCCN(C)CC5)ccn4)c3)cc21
InChIKey: GYGIXVNDVQQAPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 470.58, ALogP 3.99, HBA 8, HBD 1, PSA 92.07, QED 0.47
Compound (SMILES): Cc1sc(NC(=O)CCCC(=O)Nc2sc(C)c(C)c2C(N)=O)c(C(N)=O)c1C
InChIKey: VDNAKRUIARBLPX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14318
Assay: Inhibition of GST-tagged human FKBP38 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.56, ALogP 2.99, HBA 6, HBD 4, PSA 144.38, QED 0.5
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1F
InChIKey: ZZNHNGWYLUNNCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 7.56 nM (pChEMBL 8.119999885559082)
Descriptors: MW 417.49, ALogP 4.19, HBA 5, HBD 1, PSA 57.28, QED 0.54
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(N3CCOCC3)nn2)c2ncn(C)c2n1
InChIKey: GXELZXDURVDKHP-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 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 443.47, ALogP 2.71, HBA 11, HBD 1, PSA 126.9, QED 0.49
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCNC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2
InChIKey: AASNMPBNCSJNJG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 717.88, ALogP 2.65, HBA 7, HBD 6, PSA 152.93, QED 0.12
Compound (SMILES): C[C@H](C[C@H](CO)NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: BLBHPKKKTVUSPA-UKRRQHHQSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12 using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(N3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate preincubated for 5 mins followed by enzyme addition and measured after 15 mins by fluorescence based analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 358.39, ALogP 2.1, HBA 5, HBD 4, PSA 107.89, QED 0.43
Compound (SMILES): O=C(NCc1ccco1)c1cccn1Cc1ccc(-c2ccccc2)cc1
InChIKey: OBFXNRCXGLKLIP-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 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 356.43, ALogP 4.73, HBA 3, HBD 1, PSA 47.17, QED 0.54
Compound (SMILES): C[C@@H](COCCC(=O)NCCN(C)c1ncc(C(=O)NO)cn1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: TWBMNJILNLYDBC-NSHDSACASA-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 502.45, ALogP 0.16, HBA 10, HBD 5, PSA 174.46, QED 0.15
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2
InChIKey: MECQLAALMULTBL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 700.88, ALogP 2.93, HBA 8, HBD 5, PSA 150.13, QED 0.14
Compound (SMILES): CC(=O)N[C@H]1Cc2cccc(c2)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: WQDFAUJSOUQVHN-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 754.91, ALogP 3.34, HBA 9, HBD 7, PSA 217.49, QED 0.05
Compound (SMILES): Cc1ncsc1-c1ccc(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(CCCCCCCCCCCCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)c1
InChIKey: PDUVJXRAGKLQSQ-CENKHQFISA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 924.2, ALogP 9.36, HBA 9, HBD 6, PSA 195.85, QED 0.03
Compound (SMILES): Brc1cccc2c1OCC=C2c1c[nH]cn1
InChIKey: SLSUSTMIOQXQLQ-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 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 277.12, ALogP 3, HBA 2, HBD 1, PSA 37.91, QED 0.87
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccccc3S(C)(=O)=O)ncc21
InChIKey: YPDUSHVYTLTRGA-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 386.48, ALogP 3, HBA 7, HBD 1, PSA 85.99, QED 0.74
Compound (SMILES): COc1ccc(C(=O)NO)cc1NCc1ccc(OCc2cn(CCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1
InChIKey: XOVZHEIWBYATEJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using ZMAL (Z-(Ac)Lys-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 738.76, ALogP 3.2, HBA 13, HBD 5, PSA 223.18, QED 0.05
Compound (SMILES): CC[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)NC34CC5CC(CC(NCC(=O)N6Cc7cc(F)c(F)cc7C6)(C5)C3)C4)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIKey: HHRFPSRSBZRZAM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 974.21, ALogP 7.65, HBA 9, HBD 3, PSA 179.26, QED 0.08
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)OC(C)(C)C)n1)c1ccc(-c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1
InChIKey: ZAWQISNPDMQAOJ-KNTDDGRESA-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 = 14697 nM (pChEMBL 4.829999923706055)
Descriptors: MW 606.73, ALogP 6.89, HBA 8, HBD 2, PSA 118.57, QED 0.19
Compound (SMILES): COc1cccc(COc2cc(/C=C3\SC(Nc4ccc(S(N)(=O)=O)cc4)=NC3=O)ccc2OC)c1
InChIKey: ZRJDQXWXRGGUSL-UCQKPKSFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by luciferase reporter gene assay
Measurement: EC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 525.61, ALogP 4.01, HBA 8, HBD 2, PSA 129.31, QED 0.42
Compound (SMILES): c1cc(-c2ccc(Oc3ccc(CN4CCCC4)nc3)nc2)[nH]n1
InChIKey: PMEPHEPWKPHPON-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by microfluidic patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.38, ALogP 3.25, HBA 5, HBD 1, PSA 66.93, QED 0.78
Compound (SMILES): Ic1ccc(Nc2nc3ccccc3c3[nH]c(-c4ccccc4)nc23)cc1
InChIKey: VZSHMDYVZBBIAM-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 = 0.01622 nM (pChEMBL 10.789999961853027)
Descriptors: MW 462.29, ALogP 6.13, HBA 3, HBD 2, PSA 53.6, QED 0.32
Compound (SMILES): CCCNNC(=O)CCNC(=O)/C=C/c1cccnc1
InChIKey: ATWKXQVZZQQUCD-AATRIKPKSA-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 = 1556 nM (pChEMBL 5.809999942779541)
Descriptors: MW 276.34, ALogP 0.63, HBA 4, HBD 3, PSA 83.12, QED 0.37
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3cccc(C(F)(F)F)c3)ncc21
InChIKey: NYIYOLAAKKYSIE-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 376.38, ALogP 4.61, HBA 5, HBD 1, PSA 51.85, QED 0.73
Compound (SMILES): COc1cccc(COc2ccc(/C=C3\SC(Nc4ccc(S(N)(=O)=O)cc4)=NC3=O)cc2OC)c1
InChIKey: RXHAVBFDSNDXKQ-UCQKPKSFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by luciferase reporter gene assay
Measurement: EC50 = 15420 nM (pChEMBL 4.809999942779541)
Descriptors: MW 525.61, ALogP 4.01, HBA 8, HBD 2, PSA 129.31, QED 0.42
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](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: XQRYZZKMTAWSNU-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 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 1845.07
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCC(OCc3ccccc3)CC2)c(C)c1
InChIKey: JEXPBFYDGNZHOA-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 = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 472.59, ALogP 5.5, HBA 7, HBD 1, PSA 70.31, QED 0.38
Compound (SMILES): COc1cc(F)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c(Cl)c1
InChIKey: OQDKBZBKHWYBSI-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 465.83, ALogP 0.53, HBA 7, HBD 4, PSA 155.41, QED 0.38
Compound (SMILES): CN(C(=O)CCc1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: AUCKSFQTSWLDTP-JIMVDJGHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 8.42 nM (pChEMBL 8.069999694824219)
Descriptors: MW 478.59, ALogP 3.01, HBA 6, HBD 2, PSA 86.38, QED 0.66
Compound (SMILES): O=C(NCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(COc2cccc([C@](O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)cc1
InChIKey: WDKPUEPPLMNTGG-JUFRVMORSA-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 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 824.97, ALogP 5.95, HBA 10, HBD 6, PSA 173.45, QED 0.04
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ccccc21)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: NOWPZZTUHQEXDJ-ZDUSSCGKSA-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 451.27, ALogP 1.64, HBA 5, HBD 4, PSA 133.29, QED 0.43
Compound (SMILES): COc1cc(C2CCCNC2)c(OC)cc1I
InChIKey: LODYWSQSRQMSOZ-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 347.2, ALogP 2.78, HBA 3, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1cccn1Cc1ccco1
InChIKey: VMWLBNUSQZOMGG-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 285.73, ALogP 4.01, HBA 3, HBD 0, PSA 35.14, QED 0.68
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccccc3C#N)ncc21
InChIKey: JXBBZWVWNGNYJG-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 333.39, ALogP 3.47, HBA 6, HBD 1, PSA 75.64, QED 0.8
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)s1
InChIKey: BWTOWBOMDHKCDB-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta mediated TMEJ repair activity in HEK293 cells incubated for 24 hrs by Nano-glo luciferase assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 754.24, ALogP 6.72, HBA 10, HBD 2, PSA 152.29, QED 0.16
Compound (SMILES): CCCCC#Cc1nc2c(N)nc(-c3cccs3)nc2[nH]1
InChIKey: GINSISHQZZKKDM-UHFFFAOYSA-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 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 297.39, ALogP 3.21, HBA 5, HBD 2, PSA 80.48, QED 0.57
Compound (SMILES): O=C(NCc1ccc(O)cc1)c1cccn1Cc1ccc(F)cc1
InChIKey: INOHHWVNGKMKOA-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): COc1cc2ncnc(N3CCN(C)CC3)c2cc1OC
InChIKey: ULBUABJAUQKQMH-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 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 288.35, ALogP 1.4, HBA 6, HBD 0, PSA 50.72, QED 0.85
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1cccc(Cl)c1
InChIKey: RHVMTCMWMCPGJY-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 416.87, ALogP 4.26, HBA 5, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): C[C@@H](c1cnn(C(C)(C)C)c(=O)c1SCCN(CCO)CCO)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: YKSMDIUBRWDDEV-INIZCTEOSA-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 586.69, ALogP 2.22, HBA 13, HBD 4, PSA 168.44, QED 0.19
Compound (SMILES): O=C(OC[C@@H]1CCNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: TYQHGVIOSQMKLI-RXMWSQQWSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.56, ALogP 2.63, HBA 5, HBD 3, PSA 77.59, QED 0.66
Compound (SMILES): O=C(OC1CNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: SPORLXJQFWKHJH-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.5, ALogP 1.99, HBA 5, HBD 3, PSA 77.59, QED 0.68
Compound (SMILES): Cl.O=C(CCc1ccoc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QRWXYMDYBFXIBT-DCDZALELSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 749.4 nM (pChEMBL 6.119999885559082)
Descriptors: MW 448.56, ALogP 2.96, HBA 5, HBD 2, PSA 74.94, QED 0.71
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCC(=O)NCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccn12
InChIKey: IQZLAXNGIATBBF-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of biotinylated thalidomide binding to CRBN (40 to 442 residues) (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 806.81, ALogP 3.21, HBA 13, HBD 5, PSA 222.54, QED 0.06
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(F)c(c1)OC/C=C\CN2
InChIKey: BDHBQDNRGYSHLX-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.39, ALogP 2.86, HBA 6, HBD 3, PSA 88.17, QED 0.72
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
InChIKey: XOCKWBJNBUYYAL-SZIFGRNDSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 BD1/2 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 588.14, ALogP 4.92, HBA 8, HBD 2, PSA 114.16, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: MKFKEVRSEYIPRD-TXAVNGFNSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of 125I-Calcitonin from human CTR expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 3984.46
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(Cl)cc1Cl
InChIKey: KDUPLHIWRBQFEC-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 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 338.19, ALogP 3.42, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): CCC(=O)N1CC(Oc2nn(C(C)(C)C)c3ncnc(N)c23)C1
InChIKey: RPAWNGSOLGHNNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of BLK (unknown origin) harboring cysteine at alphaD-1 position by LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 1.16, HBA 7, HBD 1, PSA 99.16, QED 0.91
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4cc5ccccc5oc4=O)cs3)c(=O)oc12
InChIKey: XKVFDDIXOYOVQG-MZJWZYIUSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 473.51, ALogP 5.26, HBA 9, HBD 1, PSA 106.93, QED 0.2
Compound (SMILES): COc1cc2ncnc(N3CCC(CCP(=O)(O)O)CC3)c2cc1OC
InChIKey: SNLWMWQNJTVWKD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: ENPP1 Activity Assay: Selected compounds of Table 1, Table 2 and other derivatives were prepared and assessed in an ENPP1 activity assay using thymidine monophosphate paranitrophenol (TMP-pNP) as a substrate. Enzyme reactions were prepared with TMP-pNP (2 μM), 5-fold dilutions of ENPP1 inhibitor, and purified recombinant mouse ENPP1 (0.5 nM) in 100 mM Tris, 150 mM NaCl, 2 mM CaCl2, 200 μM ZnCl2, pH 7.5 at room temperature. Reaction progress was monitored by measuring absorbance at 400 nm of paranitrophenolate produced by the reaction for 20 minutes. Slopes of product formation were extracted, plotted, and fit to obtain IC50 values with Graphpad Prism 7.03. Compounds were also assessed in an ENPP1 enzyme activity assay using 32P cGAMP as a substrate. Radiolabeled32P cGAMP was synthesized by incubating unlabeled ATP (1 mM) and GTP (1 mM) doped with 32P-ATP with 2 μM purified recombinant porcine cGAS in 20 mM Tris pH 7.5, 2 mM MgCl2, 100 μg/mL herring testes DNA overnight at room temperature, and the remaining nucleotide starting materials were degraded with alkaline phosphatase for 4 h at 37° C. The probe 32P-cGAMP (5 μM) was incubated with purified recombinant mouse ENPP1 (20 nM) in 100 mM Tris, 150 mM NaCl, 2 mM CaCl2, 200 μM ZnCl2, pH 7.5 at room temperature for 5 hours. To generate enzyme inhibition curves, 5-fold dilutions of ENPP1 inhibitor were included in the reaction. Degradation was evaluated by TLC (as described by Li et al. Nat. Chem. Biol. (2014) 10:1043-8). Plates were exposed on a phosphor screen (Molecular Dynamics) and imaged on a Typhoon 9400 and the 32P signal was quantified using ImageJ. Inhibition curves were fit to obtain IC50 values using Graphpad Prism 7.03.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 381.37, ALogP 2.43, HBA 6, HBD 2, PSA 105.01, QED 0.74
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(N3CCN(C)CC3)nn2)c2ncn(C)c2n1
InChIKey: ZBEZUWVXDAVTSC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged recombinant human JAK3 (795 to 1124 residues) expressed in Sf21 cells using polyGT as substrate incubated for 45 mins in presence of ATP by Topcount method
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 456.51, ALogP 2.62, HBA 11, HBD 1, PSA 120.91, QED 0.48
Compound (SMILES): C=CC(=O)NCCn1cc(-c2ncnc3cc(OC)c(OC)cc23)c(-c2cccc(OC)c2)n1
InChIKey: OUKCIICNVPFKMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation transfected in human NCI-H2073 cells incubated for 2 hrs by HTRF assay
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 459.51, ALogP 3.49, HBA 8, HBD 1, PSA 100.39, QED 0.38
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C#N)cn1
InChIKey: GGTPTLANFCGFPU-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of N-terminal GST-tagged human CDK6 (1 to 326 residues)/N-terminal 6-His fused human Cyclin D3 (1 to 292 residues) expressed in Sf9 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 445.55, ALogP 1.35, HBA 9, HBD 2, PSA 137.03, QED 0.65
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CNC3)c(=O)n(C)c2)cc2c1ccn2C(C)c1ccccc1
InChIKey: HXBQALLQJSSEOL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD2 incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 849.6 nM (pChEMBL 6.070000171661377)
Descriptors: MW 505.64, ALogP 3.76, HBA 7, HBD 3, PSA 97.16, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)c(F)c1
InChIKey: SGTYXHKJFHGFDU-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 362.34, ALogP 1.83, HBA 5, HBD 2, PSA 119.47, QED 0.69
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(NC(=O)C3CCN(C(=O)/C=C/c4cccnc4)C3)cc2)n1
InChIKey: QAEUYPCMUSLGAP-MYBXMLRASA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 569.67, ALogP 4.53, HBA 8, HBD 2, PSA 129.65, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(O)c1
InChIKey: HHDDBQCFKUYHIS-HKBQPEDESA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 597.87, ALogP 8.41, HBA 5, HBD 4, PSA 99.69, QED 0.08
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccccc2Cl)n(C)c1=O
InChIKey: YIHHPOFGPDTBQI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 462.94, ALogP 3.27, HBA 7, HBD 2, PSA 89.64, QED 0.41
Compound (SMILES): CC(c1cnn(C(C)(C)C)c(=O)c1OCCN(C)C)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: ODTDAIBUJSWLRR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha 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: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.57, ALogP 2.78, HBA 11, HBD 2, PSA 137.21, QED 0.38
Compound (SMILES): COc1cccc(CN2CCC(Nc3c(-c4cn[nH]c4)cnc4[nH]ccc34)CC2)c1
InChIKey: JAKSQHUPAOGSMJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 4.04, HBA 5, HBD 3, PSA 81.86, QED 0.45
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cnccc3s2)cc1
InChIKey: LMXXQTRUQMEVPV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal GST-tagged human recombinant NAMPT (2 to 491 residues) expressed in Escherichia coli expression system incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.46, ALogP 2.87, HBA 5, HBD 3, PSA 83.12, QED 0.44