lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CC(=O)N1CCCc2cc(CNC(=O)c3ccc(Cl)cc3)ccc21
InChIKey: HOWSIGQGDZIPEZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 384.91, ALogP 4.6, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: UYYZKLNIASJRFD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate incubated for 10 mins by by liquid scintillation spectroscopy
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 363.42, ALogP 5.32, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): N#CCCN1C(=O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3cnc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: CHWBNSJXLYXNSH-NIRIFSCTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells luciferase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 664.57, ALogP 4.63, HBA 6, HBD 0, PSA 111.44, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)c2ccc(C3CC3)nc2N2CCCC(F)(F)CC2)ccn1
InChIKey: SKNGBHHNRLIRMP-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 451.5, ALogP 2.88, HBA 6, HBD 2, PSA 118.28, QED 0.72
Compound (SMILES): CCCc1ccc(OCC(=O)N(Cc2nc(-c3ccco3)no2)C(C)C)cc1
InChIKey: YAQRUTGDDDYJOJ-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.45, ALogP 4.1, HBA 6, HBD 0, PSA 81.6, QED 0.55
Compound (SMILES): C#Cc1nc(Nc2ccc(C(=O)N(C)C)cc2)nc2[nH]cnc12
InChIKey: HNPJMRRJBNWRHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphorylation using peptide 11 as substrate measured after 30 mins in presence of 30 uM ATP by caliper EZ reader analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 306.33, ALogP 1.78, HBA 5, HBD 2, PSA 86.8, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1Cc2ccc(-c3ccncc3)cc2C1
InChIKey: XYJVRSVVSVZBLN-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.27, ALogP 5.6, HBA 2, HBD 1, PSA 45.23, QED 0.62
Compound (SMILES): Cc1cc(O[C@H]2CC[C@H](C(C)(C)C)CC2)c(CN2CCC(C(=O)O)CC2)c2ccccc12
InChIKey: KVRMGFKQCUEJMS-HZCBDIJESA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 437.62, ALogP 6.43, HBA 3, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): CC#CCOC(=O)N[C@@H]1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2nc(-c3ccc([C@H]4CC[C@H](NC(=O)c5cnccn5)CC4)cc3)c[nH]2)c2ccccc2)C1
InChIKey: XUNAINADBAMKPA-SODFOSHESA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of Hepatitis C virus 1a NS5A
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 757.9, ALogP 5.26, HBA 8, HBD 4, PSA 174.54, QED 0.16
Compound (SMILES): COc1ccc([N+](=O)[O-])c([C@H]2Oc3ccccc3C(=O)[C@]2(Br)[N+](=O)[O-])c1
InChIKey: JMLOCURHOKZAIX-CVEARBPZSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human DNMT3B expressed in Escherichia coli Rosetta-gamiTM 2(DE3) pLysS competent cells using biotinylated 6-FAM double strand DNA comprising unique CpG site [3H]-SAM incubated for 1 hrs by fluorescence based assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 423.18, ALogP 3.29, HBA 7, HBD 0, PSA 121.81, QED 0.32
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccc(OCc3cn(CCOCCOCCOCCn4cc(COc5ccc(-c6ccc(C(=O)NCCCCN(CCC)C7Cc8ccccc8C7)cc6)cc5)nn4)nn3)cc2)cc1)C1Cc2ccccc2C1
InChIKey: ZHXPQJBVBDKOKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2R isoform 2 stably expressed in HEK293 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1205.56
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1ccccc1-n1cccc1)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIKey: SBTGNYZKHDYVIO-MHZLTWQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC1 expressed in HEK293F cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 574.71, ALogP 6.55, HBA 6, HBD 3, PSA 104.7, QED 0.15
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCCO)cc(N2CCOCC2)n1
InChIKey: GRRTZGPVOALBHE-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.47, ALogP 0.71, HBA 7, HBD 2, PSA 90.82, QED 0.69
Compound (SMILES): NS(=O)(=O)N1CCCCC1CNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: OJNWWKLEXDSIQE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 245.2 nM (pChEMBL 6.610000133514404)
Descriptors: MW 492.33, ALogP 1.69, HBA 8, HBD 4, PSA 158.97, QED 0.21
Compound (SMILES): Cc1ccc(-c2nc(-c3ccccc3O)n(-c3ccc(S(N)(=O)=O)cc3)n2)c(O)c1
InChIKey: VRYWOSZZDHWVMQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 422.47, ALogP 2.97, HBA 7, HBD 3, PSA 131.33, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)c1
InChIKey: ZMVASBPPUKXZKR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 598.52, ALogP 6.15, HBA 10, HBD 2, PSA 162.38, QED 0.15
Compound (SMILES): C=CC(=O)N(C)CCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)n[nH]c(=O)c21
InChIKey: LXVSSOJIQVFARM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using TK1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 430.47, ALogP 2.81, HBA 7, HBD 2, PSA 119.13, QED 0.44
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc(F)cc2)nc1C(N)=O
InChIKey: SAJWMIHNHHGFQV-YADHBBJMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 6802 nM (pChEMBL 5.170000076293945)
Descriptors: MW 511.64, ALogP 4.13, HBA 5, HBD 3, PSA 121.18, QED 0.37
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(O)cc1
InChIKey: BXERVMCMKODBDY-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 403.48, ALogP 5.48, HBA 3, HBD 2, PSA 77.84, QED 0.52
Compound (SMILES): CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIKey: GBIASRXDYFFUED-VIFPVBQESA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) by Glosensor reporter gene assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 448.27, ALogP 3.36, HBA 9, HBD 2, PSA 124.15, QED 0.48
Compound (SMILES): Cc1c(Cl)nnc2sc(C(=O)NC3CN(c4ncncc4C#N)C3)c(N)c12
InChIKey: YRXJSQWVFMHVLV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 400.86, ALogP 1.52, HBA 9, HBD 2, PSA 133.71, QED 0.68
Compound (SMILES): COc1cn(-c2ccc(OCCCN3CCCC3)cc2)ccc1=O
InChIKey: AJIBPHAILGCWNT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells preincubated for 5 mins followed by forskolin-stimulation and measured after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 328.41, ALogP 2.71, HBA 5, HBD 0, PSA 43.7, QED 0.73
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: UJVRBZRZDXNBRQ-YPTYPBBZSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to N-terminal GST tagged human ATAD2B (953-1085 residues) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 2076.41
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](COP(=O)(O)O)N=[N+]=[N-]
InChIKey: WPUMZMRMRVULBQ-NVGHFZOBSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of recombinant human S1PL using RBM13 as fluorogenic substrate incubated for 1 hr
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 405.48, ALogP 5.39, HBA 4, HBD 3, PSA 135.75, QED 0.07
Compound (SMILES): CCCCC=CCc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12
InChIKey: MODWTZWXOFCNKE-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of PGAM1 (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.37, ALogP 4.06, HBA 6, HBD 4, PSA 111.13, QED 0.24
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IJNRSTIHHXSXNI-OMXOXKCLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1394.61
Compound (SMILES): CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cnc(N)nc21
InChIKey: OQULCJFCULISIS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in human U2OS cells pre-incubated 30 mins before neurotrophin addition and measured after 2 hrs by luminescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.94, ALogP 3.2, HBA 8, HBD 3, PSA 136.02, QED 0.35
Compound (SMILES): NC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccc(Cl)cc1
InChIKey: NOOINHOLRSEVSP-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 305.16, ALogP 4.24, HBA 1, HBD 2, PSA 58.88, QED 0.73
Compound (SMILES): CCCN1c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2N(C)C(=O)c2nc(C)sc21
InChIKey: DCJLOAZRXDFEQV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of Focal adhesion kinase (unknown origin) using Tyr 07 peptide substrate incubated for 60 mins at room temperature followed by 60 mins development reaction measured fluorescence by Z-LYTE assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 591.79, ALogP 4.35, HBA 11, HBD 1, PSA 93.2, QED 0.43
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CN2CC[C@H](O)C2)cc1
InChIKey: IXKXYRTYDPKYSF-UOFFNIIQSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PDL1 (unknown origin) protein-protein interaction measured after 15 mins by HTRF assay
Measurement: IC50 = 89990 nM (pChEMBL 4.050000190734863)
Descriptors: MW 505.61, ALogP 5.04, HBA 7, HBD 1, PSA 69.62, QED 0.37
Compound (SMILES): COc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc23)c1
InChIKey: BSTUWLFLBIBVEB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 511.47, ALogP 3.86, HBA 9, HBD 3, PSA 186.57, QED 0.23
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccc(NC(=O)COCC(=O)NCCCCCCCCCCCCNC(=O)COc2ccc(-c3cccc(COc4cc5c(c(C)c4C)C(=O)C(C4CCCC4)C5)c3)cc2C(=O)[O-])cc1Cl.[Na+]
InChIKey: LDQNWULLQWASQJ-UHFFFAOYSA-M
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGlu2 receptor expressed in HEK293 cells coexpressing GIRK assessed as thallium influx in presence of EC20 glutamate by CODA-RET assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 1205.85
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1
InChIKey: XYUNOSQVXMZGGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig brain 5HT4 receptor in presence of serotonin incubated for 30 mins
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 524.08, ALogP 3.98, HBA 7, HBD 2, PSA 110.96, QED 0.25
Compound (SMILES): CC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(C(=O)CCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7)CC5)ncn4)c3c2)CC1
InChIKey: DGDUMVWFYAQVQL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in insect cells using LRRKtide as substrate measured after 1 hr by Adapta TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 707.79, ALogP 2.88, HBA 11, HBD 3, PSA 174.98, QED 0.15
Compound (SMILES): CCCCCn1c(-c2ccco2)nc2c(NCCCO)ccnc21
InChIKey: SJNLEMCHTKQUJL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 49720 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.42, ALogP 3.68, HBA 6, HBD 2, PSA 76.11, QED 0.59
Compound (SMILES): CCS(=N)(=O)c1ccc(Nc2ncc(Br)c(O[C@H](C)[C@@H](C)O)n2)cc1
InChIKey: UHCNAXAEICMASJ-UNCRRSRJSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of GST-tagged recombinant human CDK1/GST-tagged human cyclin B expressed in Sf-9 cells incubated for 10 mins by scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.34, ALogP 3.56, HBA 7, HBD 3, PSA 108.19, QED 0.62
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)N2CCc3c2cccc3N(CC(=O)NS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1
InChIKey: LRYPXAMUKSYUSP-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 818.95, ALogP 4.32, HBA 11, HBD 2, PSA 185.56, QED 0.16
Compound (SMILES): COc1cc(OC)c(Cl)c(COc2cnc(Nc3c(C)cccc3NCC#N)nc2)c1Cl
InChIKey: NWANRKFPRMLSLB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human His-tagged FGFR4 (781 to 1338 residues) cytoplasmic domain expressed in baculovirus expression system using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.35, ALogP 5.37, HBA 8, HBD 2, PSA 101.32, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: PGWVDFGSCLBSGT-VZEVERLJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 4269.74
Compound (SMILES): Cc1ccc([C@H](CCO)n2cc(-c3ccnc4ccccc34)nn2)cc1
InChIKey: XJYWVAXAXKALKJ-NRFANRHFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.42, ALogP 3.77, HBA 5, HBD 1, PSA 63.83, QED 0.6
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ncc(C3CC3)cn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: SZZDYUGLKPMWAW-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 389.82, ALogP 2.44, HBA 6, HBD 1, PSA 81.29, QED 0.73
Compound (SMILES): COc1cc(C(=O)N2CC(C)C(O)CC2C)cc2nc(NCc3cccc(Cl)c3)oc12
InChIKey: NBAJYTJPLUFOFC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 443.93, ALogP 4.33, HBA 6, HBD 2, PSA 87.83, QED 0.61
Compound (SMILES): CCC(=O)N1CC(Oc2ccccc2-c2cncc(C(=O)NCCCN3CCCC3)c2)C1
InChIKey: TXURFXGBWMVYKR-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) transfected in human U2OS cells assessed as inhibition of methylation of monomethyl p53 peptide incubated for 24 hrs by immunofluorescence assay
Measurement: IC50 = 1914 nM (pChEMBL 5.71999979019165)
Descriptors: MW 436.56, ALogP 2.96, HBA 5, HBD 1, PSA 74.77, QED 0.61
Compound (SMILES): Cc1nc(CCC(=O)O)oc1-c1ccc(C(C)(C)C)cc1
InChIKey: PEYSUNLDUBPCKJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR-LBD transfected in human HEK293T cells co-expressing pFR-Luc/pRL assessed as reduction in GW4064-induced activity incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 287.36, ALogP 3.96, HBA 3, HBD 1, PSA 63.33, QED 0.92
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2ncc3cnc(Nc4cnn(CCOC)c4)nc32)c1
InChIKey: BOBFKXIKGHTPJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus expression system using TK-substrate-biotin as substrate preincubated for 5 mins followed by ATP and substrate addition and measured after 60 mins by HTRF method
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 418.46, ALogP 2.59, HBA 9, HBD 2, PSA 111.78, QED 0.4
Compound (SMILES): O=C(SCCc1ccc(CO)cc1)SCc1ccc(Cl)cc1Cl
InChIKey: VUYIERFVXDULPX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-induced human A-431 cells assessed as reduction in kynurenine production using tryptophan as substrate measured after 24 hrs by microplate reader assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 387.35, ALogP 5.81, HBA 4, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
InChIKey: SUYRLPGKCVVVEL-UYEZAFAQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 753.91, ALogP 0.34, HBA 7, HBD 10, PSA 274.5, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: BVFHWZKKGMWJRK-BDMJUSPCSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1298.57
Compound (SMILES): Cc1cc(F)cc(N2C=Nc3cc(C)c(-c4cccc(O)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: XPEQBLAEMRZPQW-XYXHBKGXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 486.59, ALogP 5.25, HBA 5, HBD 2, PSA 68.17, QED 0.52
Compound (SMILES): CN(C)CCNCc1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1
InChIKey: XQCMCFSURPMSTA-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 430.56, ALogP 3.42, HBA 6, HBD 4, PSA 89.1, QED 0.29
Compound (SMILES): COc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1C1CC1
InChIKey: DEZYSSKSTZDJOX-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 (1 to 547 residues) expressed in HEK293F cells using 2 uM AMP as substrate by rapidfire mass spectrometry assay
Measurement: IC50 < 62 nM (pChEMBL 7.208000183105469)
Descriptors: MW 260.25, ALogP 0.41, HBA 5, HBD 2, PSA 100.73, QED 0.83
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(Br)c1)N1CCc2ncnc(Nc3ccc(F)c(Cl)c3)c2C1
InChIKey: PXYMYJCFUPJCFS-OXUBWTJQSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins under shaking condition followed by substrate addition and measured after 45 mins by fluorescence assay
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 519.76, ALogP 4.58, HBA 6, HBD 3, PSA 102.74, QED 0.35
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIKey: QMHIPVYTLVRDAB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 419.89, ALogP 3.2, HBA 6, HBD 2, PSA 117.41, QED 0.62
Compound (SMILES): COc1ccc(Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIKey: DLADMVKMDFATLY-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 420.44, ALogP 2.23, HBA 6, HBD 1, PSA 95.32, QED 0.77
Compound (SMILES): O=C(CC1CCNCC1)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccncc6)ccnc5[nH]4)c3c2)c1
InChIKey: WHLAZKIHWROTRW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 529.61, ALogP 4.95, HBA 7, HBD 4, PSA 137.16, QED 0.24
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1c(C2CC2)c(=O)n2cc(F)ccc2c1-c1ccc(F)cc1
InChIKey: NOUKLDOKAFEANB-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.47, ALogP 4.54, HBA 7, HBD 2, PSA 109.1, QED 0.45
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(F)c(F)c2)n1
InChIKey: QWHOCVLSWYFAHP-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 426.4, ALogP 2.5, HBA 5, HBD 1, PSA 86.09, QED 0.74
Compound (SMILES): Brc1cnc2c3cccnc3nn2c1
InChIKey: CPWXLCADPRITAD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.07, ALogP 2.04, HBA 4, HBD 0, PSA 43.08, QED 0.61
Compound (SMILES): Cn1ccc2c(NC(=O)CCN3CCCc4ccccc43)cccc21
InChIKey: XBTJKTGWGACFOJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 333.44, ALogP 3.96, HBA 3, HBD 1, PSA 37.27, QED 0.78
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccccc3F)nc(N3CCN(c4ncccc4C#N)CC3)n2)cc1
InChIKey: LJJJAKCQSLUTJC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 1412 nM (pChEMBL 5.849999904632568)
Descriptors: MW 497.54, ALogP 4.1, HBA 10, HBD 2, PSA 115.12, QED 0.39
Compound (SMILES): C[C@@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1F)c1ccccc1
InChIKey: UAZKWAAQWCZDTB-IEEAGMDHSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 565.82, ALogP 2.59, HBA 10, HBD 5, PSA 189.15, QED 0.19
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(NC(=O)c4cccc(NC(=O)CCl)c4)n[nH]c3c2)c1
InChIKey: HAKZRRLEELHDIL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 452.87, ALogP 4.81, HBA 4, HBD 3, PSA 96.11, QED 0.37
Compound (SMILES): COc1ccc(-c2cccc(C(=O)O)c2)n2nc(C3CC3)nc12
InChIKey: TYSOYNIBRDCGSX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 309.33, ALogP 2.98, HBA 5, HBD 1, PSA 76.72, QED 0.8
Compound (SMILES): Nc1c2ccncc2cc2cnc(NCCCN3CCOCC3)nc12
InChIKey: LRBZZLHCFITOFC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 338.42, ALogP 1.89, HBA 7, HBD 2, PSA 89.19, QED 0.42
Compound (SMILES): CCOCCn1c2ccccc2c2ccnc(-c3ccccn3)c21
InChIKey: OXSKASKARPJIKO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 3 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.39, ALogP 4.29, HBA 4, HBD 0, PSA 39.94, QED 0.52
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ncccc5C)cn4n3)c2)o1
InChIKey: GNVVPYCWVLCWKV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.44, ALogP 4.16, HBA 8, HBD 1, PSA 111.1, QED 0.44
Compound (SMILES): COc1ccc(CCN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1OC
InChIKey: ISODQNCXDBIUCG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D3 using FAM-cAMP as substrate measured after 1 hr by IMAP TR-FRET assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 411.52, ALogP 4.23, HBA 4, HBD 0, PSA 55.84, QED 0.56
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN(C(=O)/C=C/C(=O)c2ccccc2)C3)nc1-c1cnn(C(C)C)c1
InChIKey: NQLNVNONUBTYRF-VAWYXSNFSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 506.61, ALogP 5.3, HBA 7, HBD 1, PSA 93.01, QED 0.27
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)c1
InChIKey: DVTIWZFCSWZGOH-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.42, ALogP 3.92, HBA 6, HBD 1, PSA 115.61, QED 0.37
Compound (SMILES): COc1cc(OCC2CCCO2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: AOXIGKGAMMGXCX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues) expressed in baculovirus expression system using Srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 520.01, ALogP 4.56, HBA 9, HBD 3, PSA 123.7, QED 0.35
Compound (SMILES): O=[N+]([O-])CC(c1ccc[nH]1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: GROSQEDHKJBPKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 4.57, HBA 2, HBD 2, PSA 74.72, QED 0.42
Compound (SMILES): CN(C)CCNCc1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1F
InChIKey: GGQZFLJRNIIHJT-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 448.55, ALogP 3.56, HBA 6, HBD 4, PSA 89.1, QED 0.28
Compound (SMILES): COc1cccc(COc2nc(N3CCC[C@@H](CC(=O)O)C3)ccc2C(=O)NC2CCCCC2)c1
InChIKey: RUQSOBLJQIJMIT-IBGZPJMESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 481.59, ALogP 4.42, HBA 6, HBD 2, PSA 100.99, QED 0.55
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(OCCF)CC3)nc12
InChIKey: PGUJWGVKBUPWCI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from recombinant human A2A receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 438.53, ALogP 3.12, HBA 7, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CCn1c-2cc(OCC2COc3cccnc3O2)nc1=O
InChIKey: VJJVNUBYRWHOAA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 393.4, ALogP 2.09, HBA 8, HBD 0, PSA 84.7, QED 0.67
Compound (SMILES): Cc1ccc2sc(S(=O)(=O)N[C@@H]3CCN(CCCc4noc5ccccc45)C3)cc2c1
InChIKey: JWFVGFMQWYTGRI-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 0.5888 nM (pChEMBL 9.229999542236328)
Descriptors: MW 455.61, ALogP 4.34, HBA 6, HBD 1, PSA 75.44, QED 0.45
Compound (SMILES): N#Cc1ccc(N2CCN(CCCc3cc4c(N)cc(F)cc4c(=O)[nH]3)CC2)cc1
InChIKey: SDQYXOQWRCKNII-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) and biotinylated NAD+ as substrate in presence of activated DNA incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 405.48, ALogP 2.88, HBA 5, HBD 2, PSA 89.15, QED 0.64
Compound (SMILES): COc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2OCC(C)C)c1
InChIKey: JCCLBNNUYSQXLM-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Calcium Flux Assay: Compounds were tested in a calcium flux assay using transfected HEK293 cells stably expressing either human GPR40 or rat GPR40. Human GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum, 1×L-Glutamine, 1× Penicillin/Streptomycin and 500 μg/mL G418. Rat GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum and 1 μg/mL puromycin. Cells were plated into poly-D-lysine coated 384-well plates and cultured overnight in a 37° C. humidified tissue culture incubator under 5% CO2/90% O2 atmosphere. On the day of the experiment, the culture media was replaced with assay buffer (HBSS, 20 mM HEPES, 0.1% BSA) and the cells incubated at 37° C. for 1 h. Calcium-sensitive fluorescent dye (Fluo 8 No-Wash Calcium Dye, ABD Bioquest) was then added and the cells incubated for another 30 min at 37° C. followed by 15 min at room temperature while protected from the light. The cell plate and a plate of diluted compounds of Formula (I) were loaded into a fluorescent plate reader that added compounds onto the cells while measuring the fluorescence intensity of each well. The plate reader recorded fluorescence intensity at 1 second intervals for 8 min and provided the data for analysis in an Excel format.
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.56, ALogP 5.87, HBA 6, HBD 1, PSA 90.77, QED 0.34
Compound (SMILES): CCN(CC)c1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(OC)c1)C2
InChIKey: IIIWABDJIQMXHU-MHWRWJLKSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 337.42, ALogP 4.07, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3nccnc3c2)nc1NC1CC1
InChIKey: NEDPKPBACOHQAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: ULK1 inhibition assay: Gamma-32P assays to measure ULK1 kinase activity were performed as previously described. Briefly, Flag ULK1 was transfected into HEK293T cells and 20 hours later treated as indicated. The immmunoprecipitate was washed in IP buffer 3 times, and washed in kinase buffer (25 mM MOPS, pH 7.5, 1 mM EGTA, 0.1 mM Na3VO4, 15 mM MgCl2,). Hot and cold ATP were added at a 100 μM final concentration. As substrates, GST or the recombinant protein GST-Atg101 purified from E. coli were used at 1 μg for each reaction. Reactions were boiled, run out on SDS page gel. The gel was dried, and imaged using PhosphoImager software. For cold assays to asses ULK1, Flag ULK1 which was transiently overexpressed and immunoprecipited from HEK293T cells. Reactions were then run out on SDS page gel, transferred to PVDF membrane and blotted for total levelsFluorescence MicroscopyVps34flox/flox MEFs were reconstituted with Flag-VPS34 and either p40FX or GFP-DFCP1. 48 hours post infection with adenovirus expressing Cre recombinase (MOI of 100), cells were plated on glass coverslips at a density of 3×105 cells per well in 6-well tissue culture plates. 18 h later, cells were fixed in 4% PFA in PBS for 10 minutes and permeabilized in 0.2% Triton in PBS for 10 minutes. The following primary antibodies were used: mouse anti-Myc epitope and LC3B XP antibody (2276 and 3868 respectively, Cell Signaling Technologies). Secondary antibodies were anti-rabbit Alexa488 and anti-mouse Alexa594 (Molecular Probes, 1:1000. Cells were then fixed and counter stained with DAPI. Coverslips were mounted in FluoromountG (SouthernBiothech). Images were acquired on a Zeiss Axioplan2 epifluorescence microscope coupled to the Openlab software. Confocal images of mitotracker were taken on Zeiss LSM 710 laser scanning confocal microscope. 10 random fields per condition were acquired using the 100× objective and representative images shown. Glass coverslips were mounted directly on plate with FluoromountG and images taken on Zeiss Axioplan2 epifluorescence microscope.
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 346.32, ALogP 3.76, HBA 6, HBD 2, PSA 75.62, QED 0.75
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)nn(-c2ccc(F)c(Cl)c2)c1=O
InChIKey: KEZZHYDOSHWIHP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using peptide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 568.92, ALogP 3.65, HBA 9, HBD 2, PSA 137.21, QED 0.35
Compound (SMILES): O=C1OC2(CCCC2)c2ccn(C3CC3)c(=O)c21
InChIKey: WWGDMZMNHQUOCT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH in human HEK-293 cells transfected with ISRE-luciferase reporter gene assessed as increase in IFN-alpha mediated cellular response upto 72 hrs by luciferase reporter gene assay
Measurement: EC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 245.28, ALogP 2.12, HBA 4, HBD 0, PSA 48.3, QED 0.71
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5ncc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)CC1
InChIKey: HGBXTUYWMQOBPU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 507.65, ALogP 4.3, HBA 7, HBD 2, PSA 92.86, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)N2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: NWDOKCLMGXQUSA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 321.38, ALogP 3.77, HBA 2, HBD 2, PSA 57.36, QED 0.75
Compound (SMILES): CC(C)C(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccccc1F
InChIKey: SILTZDMWDNFMPQ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated for 1 hr followed by fluorogenic probe addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 464.97, ALogP 6.52, HBA 5, HBD 2, PSA 70.93, QED 0.34
Compound (SMILES): CCCn1nc(C(C)(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)n2)cs1
InChIKey: QCGCBQZORQXREL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 451.6, ALogP 5.36, HBA 9, HBD 1, PSA 82.68, QED 0.41
Compound (SMILES): CC1(C)NC(=O)N(c2ccnc(C(F)(F)F)c2)C1=O
InChIKey: LQXZBKVOHBKGON-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 273.21, ALogP 1.94, HBA 3, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): CC(C)c1cc(C2(C(F)(F)F)N=N2)cc(C(C)C)c1CO
InChIKey: FGQXQCSYLCZOIU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Positive allosteric modulation of GABAA alpha1beta3gamma2L in HEK cell plasma membrane assessed as increase in [3H]muscimol binding measured after 10 mins by liquid scintillation counting method
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 300.32, ALogP 4.61, HBA 3, HBD 1, PSA 44.95, QED 0.87
Compound (SMILES): CCN(CCN)Cc1c(-c2cc(C)cc(C)c2)cnc2ncn(-c3cccc(O)c3)c(=O)c12
InChIKey: VFCIMIUNPKQTFW-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 443.55, ALogP 3.55, HBA 7, HBD 2, PSA 97.27, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)NCCSC(=O)SCc1ccc(Cl)cc1Cl
InChIKey: UMWHIFLWHGPZCJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-induced human A-431 cells assessed as reduction in kynurenine production using tryptophan as substrate measured after 24 hrs by microplate reader assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.36, ALogP 5.6, HBA 5, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)cc1OC
InChIKey: FIYITNDKSBNBHY-BHPBEYFWSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 27052 nM (pChEMBL 4.570000171661377)
Descriptors: MW 1171.27