lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2ccccc2c1Cn1cnc2sc(CCNCc3ccncc3)c(C)c2c1=O
InChIKey: CBYSHHFZRZKBKT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 470.6, ALogP 4.7, HBA 7, HBD 1, PSA 69.04, QED 0.33
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)cc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: IOCOIAHOBCNOFK-OAHLLOKOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 387.45, ALogP 1.82, HBA 8, HBD 0, PSA 90.94, QED 0.68
Compound (SMILES): CN(CC#Cc1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: VCPHCDFPFJOCHH-UHFFFAOYSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 367.49, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): O=C(NC12CC(C(=O)O)(C1)C2)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: NLOAAQVEPPPINN-XYSUXJPUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 572.46, ALogP 4.9, HBA 4, HBD 4, PSA 107.53, QED 0.42
Compound (SMILES): CCN(CCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccc(N(C)C)cc1
InChIKey: XKRSROVNDHEJCB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 476.64, ALogP 5.87, HBA 6, HBD 1, PSA 53.01, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: QAPSYAMDXZAJAM-IZRBKMMWSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 729.95, ALogP 4.41, HBA 8, HBD 7, PSA 199.39, QED 0.05
Compound (SMILES): CC(=O)C1=CN(Cc2ccccc2C)C=CC1CC1Cc2cc(Cl)ccc2C1=O
InChIKey: IRSKLJAPYHNFND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.93, ALogP 5.51, HBA 3, HBD 0, PSA 37.38, QED 0.66
Compound (SMILES): COc1ncc(-c2ccc3ncc(NC(=O)CN4CCN(C)CC4)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: OBBFCKWYYOCVKG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate after 1 hr by luminescent kinase-Glo assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 612.66, ALogP 3.58, HBA 9, HBD 2, PSA 125.99, QED 0.29
Compound (SMILES): CCCCCCOc1cccc(COc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: CVIMDPDMOSRMNO-VWLOTQADSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 581.6, ALogP 4.64, HBA 9, HBD 3, PSA 163.84, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C)C(C)C
InChIKey: OJIKYIYXKCWDMH-IFLLZMBLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1013.34
Compound (SMILES): Cl.Cl.O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CC(CCOc3ncccn3)CCO4)cc2)cc1
InChIKey: KPPTXZMVNWWADF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 545.68, ALogP 5.3, HBA 7, HBD 1, PSA 94.01, QED 0.33
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: RQRDZWLYKSTGLC-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 386.39, ALogP 2.99, HBA 7, HBD 2, PSA 127.22, QED 0.29
Compound (SMILES): COc1cc(/C=C2\Oc3ccccc3C2=O)cc(OC)c1O
InChIKey: CUAZFPPQWBQEFF-DHDCSXOGSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 298.29, ALogP 3.03, HBA 5, HBD 1, PSA 64.99, QED 0.88
Compound (SMILES): CC(C)C(O)(c1cncnc1Nc1ccc(F)cc1)C1CCN(S(C)(=O)=O)CC1
InChIKey: QACIMFFLJVLDSQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.53, ALogP 2.87, HBA 6, HBD 2, PSA 95.42, QED 0.74
Compound (SMILES): COC(=O)c1ccc(C)c(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c1
InChIKey: OXJNFQCZBTXOSU-SFHVURJKSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human complement factor D catalytic domain (G24 to A253 residues) expressed in Escherichia coli Rosetta using Z-Lys-thiobenzyl as substrate pretreated for 1 hr followed by substrate addition by 2,4-dinitrobenzenesulfonyl-2,7-desmethyl-fluorescein probe based spectrofluorimetric thioesterolysis assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 465.43, ALogP 4.32, HBA 5, HBD 2, PSA 96.97, QED 0.64
Compound (SMILES): CCCOc1ccc(/C=C2\CCn3c2nc2cc(NCCCN(C)C)c(F)cc2c3=O)cc1
InChIKey: OJTXSTLQZXQVFV-XDJHFCHBSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 450.56, ALogP 4.63, HBA 6, HBD 1, PSA 59.39, QED 0.48
Compound (SMILES): CCCCCCCCCCCc1c(O)c(O)cc(OC)c1OC
InChIKey: MCVISMWTGNEISA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils assessed as inhibition of A23187-induced product formation using arachidonic acid as substrate preincubated for 15 mins followed by substrate and A23187 addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 324.46, ALogP 5.19, HBA 4, HBD 2, PSA 58.92, QED 0.41
Compound (SMILES): CN(C(=O)c1cc(Cc2ccccc2)on1)[C@H]1COc2ccccc2NC1=O
InChIKey: RRKCMOVROKRSEM-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)-amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino-[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells measured for 50 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 2.74, HBA 5, HBD 1, PSA 84.67, QED 0.76
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1ccccc1OC(C)C
InChIKey: KOXZJQZKTYJOEF-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 328.41, ALogP 4.38, HBA 3, HBD 1, PSA 55.76, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H]1CCC[C@@H]1N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@H]1CCC[C@@H]1C(N)=O)[C@@H](C)O
InChIKey: LSIIDUIJFVBEML-BHWGGWLOSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 3984.77
Compound (SMILES): CN1CCCOc2ccnc3[nH]c(=O)n(c23)-c2nc1ccc2Cl
InChIKey: ZTQJPXGYCSWLIH-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus expression system using fluorescein-PKC as substrate preincubated for 5 mins followed by substrate addition measured after 60 mins in presence of ATP by Lathascreen TR-FRET assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 331.76, ALogP 1.98, HBA 6, HBD 1, PSA 76.04, QED 0.68
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(CC3CCNC3)c2n1
InChIKey: PKHXAHNPTNZSSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 439.08, ALogP 2.66, HBA 4, HBD 2, PSA 72.94, QED 0.72
Compound (SMILES): CC1(C)OCCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C1=O
InChIKey: HVVYKGUFPUVJBX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 430.39, ALogP 3.01, HBA 7, HBD 1, PSA 109.54, QED 0.67
Compound (SMILES): CCN(Cc1cccs1)C(=O)c1cc2cc(C)ccc2o1
InChIKey: UNROJNKBUQEJQY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 299.4, ALogP 4.47, HBA 3, HBD 0, PSA 33.45, QED 0.71
Compound (SMILES): O=C(Cn1c(-c2ccccc2)cc2cnccc21)NCc1ccccn1
InChIKey: BTGLGOLMMONDLB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 342.4, ALogP 3.41, HBA 4, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): N#CCN1CCC(n2c(=O)cnc3cnc4cc(F)c(-c5cnn(C(F)F)c5)cc4c32)CC1
InChIKey: YKOZCLDGQZJVLP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 453.43, ALogP 3.5, HBA 8, HBD 0, PSA 92.63, QED 0.35
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCNCC(C)(C)CN(C)C)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YOBIVMOWMUQIMX-MJXUZWQSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human HA-tagged SGLT1 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 546.77, ALogP 3.38, HBA 8, HBD 4, PSA 94.42, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(N5CCCC5)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: RCWZDVJCAMUNGM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 660.77, ALogP 5.55, HBA 8, HBD 3, PSA 125.01, QED 0.2
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)C[C@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: KDOQEEMQPHIANX-NFBKMPQASA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: HBE-TECC (Human Bronchial Epithelial- Trans-Epithelial Current Clamp) assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 539.53, ALogP 5.45, HBA 7, HBD 1, PSA 84.48, QED 0.43
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)[C@H]1CCCN1.Cl
InChIKey: NBVFGQHCNIZKKI-SKFKWQMISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 368.41, ALogP 2.95, HBA 3, HBD 4, PSA 86.02, QED 0.63
Compound (SMILES): Cc1cc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3Cl)cc2F)ccn1
InChIKey: JFAYICLXERWYOZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 408.86, ALogP 5.64, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCN(Cc3ccccc3)CC2)cc1O
InChIKey: DMVXLCOFFLHXJS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 368.48, ALogP 3.18, HBA 5, HBD 1, PSA 53.01, QED 0.57
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2ccc(OC(=O)C(C)C)c(OC)c2)ccc1OC(=O)C(C)C
InChIKey: IKZKCSKLTUYYQC-MKICQXMISA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 as substrate preincubated for 10 mins followed by substrate/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.53, ALogP 5.12, HBA 7, HBD 0, PSA 88.13, QED 0.27
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cc(-c4ccccc4)ns2)C3=O)ccc2c1COC2=O
InChIKey: CIHRMKSTNVZPFD-DEOSSOPVSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 503.62, ALogP 4.34, HBA 7, HBD 1, PSA 82.97, QED 0.52
Compound (SMILES): C=CCN(C)C(=O)c1ccc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)n1CC
InChIKey: QFLPNDMLGRGFLY-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.71, ALogP 6.5, HBA 4, HBD 1, PSA 54.7, QED 0.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GLYQNNRNERKEER-IKGPNQMRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 966.15, ALogP -3.08, HBA 14, HBD 11, PSA 373.51, QED 0.07
Compound (SMILES): CN(C(=O)/C=C/c1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: JHIVGPMFOXNKOF-VBHJYAQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 0.122 nM (pChEMBL 9.90999984741211)
Descriptors: MW 492.57, ALogP 2.58, HBA 7, HBD 3, PSA 106.61, QED 0.55
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc([C@H]1CCO[C@@H]1c1ccccc1)n2CCN1CCOCC1
InChIKey: HMMXTPNGIWNLQA-WNCULLNHSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 472.59, ALogP 4.89, HBA 7, HBD 0, PSA 65.55, QED 0.4
Compound (SMILES): Cn1c([C@@H](Cc2ccccc2)N2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)nc2ccc(C(=O)O)cc21
InChIKey: QSSOHSQJYAMZSC-MUUNZHRXSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment in GST-tagged FXR LBD (unknown origin) by Lanthascreen TR-FRET assay
Measurement: IC50 = 87500 nM (pChEMBL 4.059999942779541)
Descriptors: MW 546.58, ALogP 5.82, HBA 6, HBD 1, PSA 104.97, QED 0.25
Compound (SMILES): CN(C)C(=O)c1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: UOUNRQGXAJAQJT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 338.45, ALogP 3.62, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): COc1cc(Br)c(/C=C2\CN(C(C)C)CC(=C\c3nc(C)c(C)nc3C)/C2=N/O)cc1OC
InChIKey: QLJVUGOZYMSDGQ-WBAKZUHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (unknown origin) (645 to 1186 residues) expressed in baculovirus infected Sf-9 cells preincubated for 10 mins followed by ATP addition measured after 1 hr by DELFIA/Time-Resolved fluorometry
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 515.45, ALogP 5.2, HBA 7, HBD 1, PSA 80.07, QED 0.44
Compound (SMILES): CCCCNS(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: NICMHESAFMRERW-BETUJISGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 351.48, ALogP 1.89, HBA 5, HBD 2, PSA 90.98, QED 0.71
Compound (SMILES): Cc1cc(Nc2nc(C(=O)N3CCOCC3)nc3ccc(Cl)cc23)n[nH]1
InChIKey: REZJPRGFFAPIPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 2172 nM (pChEMBL 5.659999847412109)
Descriptors: MW 372.82, ALogP 2.53, HBA 6, HBD 2, PSA 96.03, QED 0.73
Compound (SMILES): CN(C/C=C/C1CCCC1)Cc1coc2ccccc12.Cl
InChIKey: SGGFYQQUOSCBNA-MLBSPLJJSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 397.3 nM (pChEMBL 6.400000095367432)
Descriptors: MW 269.39, ALogP 4.61, HBA 2, HBD 0, PSA 16.38, QED 0.74
Compound (SMILES): Cc1nc(N)nc(N2CCC[C@H]2c2nc3cccc(C#CCCCC(=O)N4CCOCC4)c3c(=O)n2-c2ccccc2)c1C#N
InChIKey: WJBGRLCSKDSMSL-NDEPHWFRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 602.7, ALogP 3.66, HBA 10, HBD 1, PSA 143.26, QED 0.26
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccc(C(C)(C)C)cc3)cc2NC1=O
InChIKey: GFJUUKKAAIPXCY-AREMUKBSSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 616.72, ALogP 5, HBA 8, HBD 3, PSA 135.3, QED 0.26
Compound (SMILES): CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(Cl)c2)CC1
InChIKey: PCJBMWGKCSEWKZ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 399.97, ALogP 5.64, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2c1
InChIKey: JJDMYYLIPNQZQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cells after 1 hr by MicroBeta microplate counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 457.41, ALogP 4.87, HBA 4, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): COc1ccc(CNc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2)cn1
InChIKey: YCNAZWWKISZLST-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.47, ALogP 5.38, HBA 6, HBD 1, PSA 64.34, QED 0.41
Compound (SMILES): O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c(F)c1
InChIKey: SEYWJQCEONLQHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human His-tagged AXL expressed in insect cells after 60 mins by Z'-LYTE assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 332.33, ALogP 4.73, HBA 2, HBD 2, PSA 65.98, QED 0.57
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N3CCN(C(=O)C4CCC4)C(C(=O)NO)C3)cc2)c2c(n1)CCCC2
InChIKey: SEGWDCNYCIBKDX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 542.66, ALogP 2.35, HBA 7, HBD 2, PSA 129.14, QED 0.41
Compound (SMILES): Fc1ccc(Cn2cc(CNc3c4c(nc5cc(Cl)ccc35)CCCC4)nn2)cc1
InChIKey: JHBIBQRKQQQMCC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 2283 nM (pChEMBL 5.639999866485596)
Descriptors: MW 421.91, ALogP 5.16, HBA 5, HBD 1, PSA 55.63, QED 0.48
Compound (SMILES): Cc1ncc(/C=C2\C(=O)Nc3ccc(OC(C)C)cc32)[nH]1
InChIKey: YOXUFOOPPHHGER-NSIKDUERSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 283.33, ALogP 3, HBA 3, HBD 2, PSA 67.01, QED 0.85
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(CC(=O)O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)CC[C@H](NC1=O)C(=O)N[C@H](C(N)=O)CSCC(=O)N2
InChIKey: IXAQQXZEHPLQPM-VTGDPKQBSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to human GST-tagged GRB7-SH2 domain (415 to 594 residues) expressed in Escherichia coli BL21(DE3) pLys after 60 to 80 secs in presence of 50 mM phosphate buffer by SPR assay
Measurement: Kd = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 1167.22
Compound (SMILES): COc1cc(OC)cc(C(=O)/C=C/c2cccnc2)c1
InChIKey: ISNNUNAKEIZADX-AATRIKPKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 269.3, ALogP 2.99, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): Cc1cccc(F)c1CN1C[C@@H](N(C)C)[C@H](c2ccc(S(C)(=O)=O)cc2)C1
InChIKey: NLDUIPOKJBPSQV-PZJWPPBQSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe based TR-FRET assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 390.52, ALogP 3.07, HBA 4, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): COCC(NC(=O)N1CC(=O)Nc2cc(Cl)cnc21)c1ccc(OC(F)(F)F)cc1
InChIKey: VKTADONLSLLGMS-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 444.8, ALogP 3.49, HBA 5, HBD 2, PSA 92.79, QED 0.74
Compound (SMILES): NC(=O)CN1C[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCC(=O)O)C[C@H](CCC(=O)O)NC(=O)CN(C(=O)Cc2ccc3c(c2)OCO3)C[C@H](CCC(=O)O)NC(=O)CN(C(=O)CCC2CCCCC2)C[C@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CSCCC1=O
InChIKey: OQBSFMMWTCXPMS-RWNJCICYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 autophosphorylation at Ser897 in human C13 cells after 24 hrs by Western blot method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1346.57
Compound (SMILES): COc1c(Br)cc2cc(C#N)c(=O)oc2c1Br
InChIKey: OJKDCWRWROIZKO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 358.97, ALogP 3.2, HBA 4, HBD 0, PSA 63.23, QED 0.73
Compound (SMILES): Clc1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: GMDDIUVOWBJMQH-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 285.74, ALogP 3.13, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): COC(=O)[C@H]1[C@](C)([C@@H](CC(OC)OC)C(=O)OC)CC[C@H]2C(=O)O[C@H](c3ccoc3)C[C@]12C
InChIKey: QRSNDFJDBBGKDP-NXGZAZRVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 30 mins in presence of forskolin by luminescence-based HitHunter cAMP assay
Measurement: EC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 466.53, ALogP 3.28, HBA 9, HBD 0, PSA 110.5, QED 0.32
Compound (SMILES): C=C1CC23C[C@H]4[C@@H]5[C@@]6(C)CC[C@H](O)[C@]57C([C@@H]2[C@@H](O)[C@H]1[C@@H](O)[C@@H]37)N4C6
InChIKey: KHDVMYKEPXDJMM-LPWAIGNNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 329.44, ALogP 0.76, HBA 4, HBD 3, PSA 63.93, QED 0.57
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: IQDAHYYYLIDXSI-NDEPHWFRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by colorimetric assay
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 556.66, ALogP 3.89, HBA 5, HBD 2, PSA 108.05, QED 0.28
Compound (SMILES): COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(Cc3ccc(C(=O)NO)cc3)c2c1
InChIKey: VTZNCZMXJPQUPZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using fluorogenic substrate by fluorescence assay
Measurement: IC50 = 573.43 nM (pChEMBL 6.239999771118164)
Descriptors: MW 490.51, ALogP 4.07, HBA 8, HBD 2, PSA 108.25, QED 0.21
Compound (SMILES): O=c1c(-c2cccc(Br)c2)nc2ccccc2n1Cc1ccccc1
InChIKey: DXILRSODQRBWNL-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 391.27, ALogP 4.87, HBA 3, HBD 0, PSA 34.89, QED 0.5
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(C4CC4)ncn3)CC2)c2cc[nH]c2c1=O
InChIKey: CNQUYQGWPYEFFR-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged TAF1 bromodomain 2 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 432.53, ALogP 2.92, HBA 6, HBD 1, PSA 87.12, QED 0.61
Compound (SMILES): O=C(Nc1ncc(Cl)s1)[C@H](CC1CCOCC1)n1ncc2cc(S(=O)(=O)C3CC3)ccc21
InChIKey: ONNFBMFRNCTCOG-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 495.03, ALogP 4.08, HBA 8, HBD 1, PSA 103.18, QED 0.53
Compound (SMILES): CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSC3
InChIKey: WFQVKZPGCMLABB-SQNZOHODSA-N
Target: Kallikrein 1 (SINGLE PROTEIN), Sus scrofa
UniProt: O97506
Assay: Inhibition of pig plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate addition measured by fluorescence-based assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1687.99
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3cc(F)ccc32)cc1.Cl.Cl
InChIKey: FBHKLIXDJQWSKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 429.56, ALogP 3.89, HBA 5, HBD 0, PSA 45.55, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3C(=O)Nc3ccccc3C)nn1)CC2
InChIKey: BXJYOCWGNNBSDR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after 48 hrs by MTT assay (Rvb = 43.75 to 96.91 uM)
Measurement: IC50 = 21910 nM (pChEMBL 4.659999847412109)
Descriptors: MW 527.63, ALogP 4.49, HBA 8, HBD 1, PSA 90.74, QED 0.32
Compound (SMILES): Cn1ncc2cc([C@@H]3CN(C(=O)c4ccc(CN)cc4)C[C@H]3c3ccc(C#N)cc3)ccc21
InChIKey: SWTIKXPJEIXNDP-DQEYMECFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.53, ALogP 3.93, HBA 5, HBD 1, PSA 87.94, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2CCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: APLULFNIYSTEDG-XUXIUFHCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to alphaVbeta3 in human EPC in presence of MnCl2 measured after 30 mins by crystal violet staining based cell adhesion assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 497.56, ALogP -4.27, HBA 8, HBD 9, PSA 244.86, QED 0.08
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cccc(NS(=O)(=O)c3cccs3)c2)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: KWPDNTCCQOBNGU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (44 to 168 residues) (unknown origin) using histone H4 peptide as substrate preincubated for 15 mins followed by addition of substrate measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 570.67, ALogP 4.15, HBA 10, HBD 1, PSA 128.84, QED 0.3
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)c2cnn(-c3ccc(F)cc3)n2)C(=O)NC2(C#N)CC2)cc1Cl
InChIKey: YCIDRULQADPMAX-IBGZPJMESA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 477.89, ALogP 2.44, HBA 7, HBD 2, PSA 136.49, QED 0.54
Compound (SMILES): Cn1c2cc(Br)ccc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: ICTDUGXJHJFONH-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.47, ALogP 5.18, HBA 6, HBD 1, PSA 68.92, QED 0.29
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: KIFSPOKMPUJXCG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 476.53, ALogP 5.21, HBA 6, HBD 0, PSA 91.14, QED 0.33
Compound (SMILES): O=C(NO)c1cccc(CNc2cccc3cccnc23)c1
InChIKey: OOEPZRLBEFOHBY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): C[C@]1(CCOc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)CC[C@@H](N)CC1
InChIKey: FKGBDYKCOHLSSI-OYHSWFHJSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 432.52, ALogP 3.29, HBA 7, HBD 2, PSA 107.2, QED 0.7
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NC4CC4)cc3)c12
InChIKey: WHCAHVDZWNBTED-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 307.36, ALogP 3.22, HBA 3, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): C=CC(=O)NC1CCCC(Nc2cc(-c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3C)cn(C)c2=O)C1
InChIKey: STEMCUCHNDZGDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 2946 nM (pChEMBL 5.53000020980835)
Descriptors: MW 527.67, ALogP 4.7, HBA 6, HBD 3, PSA 95.47, QED 0.37
Compound (SMILES): CCCC[C@H]1CN(CCCC[C@H]2CNC(CCC)=N2)C(=S)N1CCc1ccccc1
InChIKey: QDOFYGLGUUDAKX-GOTSBHOMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Antagonist activity at mouse Gal4-fused DBD RORgamma LBD (Pro-261-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 428.69, ALogP 5.03, HBA 3, HBD 1, PSA 30.87, QED 0.35
Compound (SMILES): COC(=O)C[C@H]1Oc2ccc(Cl)cc2[C@@H]2O[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H](c3ccc(Br)cc3)[C@]12[N+](=O)[O-]
InChIKey: UIHDAZMQPHYPQO-QNHDIUOPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain expressed in Escherichia coli BL21-CodonPlus (DE3) using pNPP as substrate measured for 2 mins
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 689.95, ALogP 6.74, HBA 7, HBD 0, PSA 108.21, QED 0.13
Compound (SMILES): C=CC(C)(C)c1cc(O)c(O)c2c(=O)c3ccc(O)c(O)c3oc12
InChIKey: ZBJZNRJIJCYESW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B pre-incubated for 10 mins before pnitrophenyl phosphate substrate addition and measured every 30 secs for 10 mins
Measurement: IC50 = 85500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 328.32, ALogP 3.23, HBA 6, HBD 4, PSA 111.13, QED 0.33
Compound (SMILES): c1ccc(COc2ccccc2-c2nc3cccnc3o2)cc1
InChIKey: QJFAEOPHYRMVFP-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of purified SMS2 (unknown origin) pre-incubated for 5 mins followed by DMPC and C6-NBD-ceramide addition and measured after 30 mins by HPLC method
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 302.33, ALogP 4.47, HBA 4, HBD 0, PSA 48.15, QED 0.56
Compound (SMILES): CCOC(=O)c1oc2ccc(NS(=O)(=O)c3cccc(C)c3)cc2c1C
InChIKey: CUUPDORCHQITHA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in human MCF7 cells after 24 hrs under hypoxic condition by HRE luciferase reporter gene assay
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 373.43, ALogP 4.03, HBA 5, HBD 1, PSA 85.61, QED 0.68
Compound (SMILES): CC[C@@H]1c2c(C(=O)N(C)O)ncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: RBFXWJWEHFNLDF-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human FLAG-tagged PLK1 expressed in baculovirus infected sf21 cells using Biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 603.73, ALogP 3.91, HBA 11, HBD 3, PSA 140.98, QED 0.26
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1ncc(-c2ccccc2)[nH]1
InChIKey: MGYZMBWNGIKJEE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 412.52, ALogP 5.08, HBA 4, HBD 2, PSA 62.71, QED 0.41
Compound (SMILES): Cc1cn(CCCNc2ccccc2-c2ccc(F)cc2)cn1
InChIKey: GKLQJZRXGKCXRX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 309.39, ALogP 4.5, HBA 3, HBD 1, PSA 29.85, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)CC(C)Sc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: ZDUVFKSYFRQUPH-DRRBJOALSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 1195.45
Compound (SMILES): O=C(c1cc(-c2ccc(O)cc2)n(-c2ccc(Cl)cc2)n1)N1CCC(Cc2ccccc2)CC1
InChIKey: LVIACAIFPVZULP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 4-NPA as substrate after 30 mins by colorimetric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 471.99, ALogP 5.99, HBA 4, HBD 1, PSA 58.36, QED 0.39
Compound (SMILES): COc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1
InChIKey: ZRACGVDMTMNVBB-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 309.35, ALogP 2.92, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): Cc1sc2ncnc(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c2c1C
InChIKey: FJXHHPBKCWCXDJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 476.61, ALogP 3.77, HBA 8, HBD 3, PSA 102.07, QED 0.39
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: FSDAUVLAUAMZLQ-RUZZFIIFSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 473.94, ALogP 1.83, HBA 10, HBD 3, PSA 122.39, QED 0.39
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Cl)cc([C@H](CO)[C@H]4CCCO4)c(Cl)c3C2=O)c(=O)[nH]1
InChIKey: MGRNSIQUUQNPAS-PKOBYXMFSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 465.38, ALogP 3.75, HBA 4, HBD 2, PSA 82.63, QED 0.7
Compound (SMILES): N#Cc1ncc(F)c(N(CCc2ccncc2)Cc2ccc3c(c2)OCO3)n1
InChIKey: IDQMJQGGMCEHMG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.38, ALogP 2.86, HBA 7, HBD 0, PSA 84.16, QED 0.65