lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2nc(N[C@H]3CCOC3)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2cn1
InChIKey: IALMYBOXBJDJPT-SFHVURJKSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 440.5, ALogP 3.13, HBA 7, HBD 1, PSA 66.41, QED 0.65
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccccn3)oc12
InChIKey: PNRMQAAWCOUZQV-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 363.37, ALogP 4.03, HBA 6, HBD 0, PSA 70.79, QED 0.51
Compound (SMILES): COCC(=O)Nc1cn2nc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)ccc2n1
InChIKey: JRFMOESUBIIQQY-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.49, ALogP 3.04, HBA 6, HBD 1, PSA 88.83, QED 0.66
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(c2)CCc2nc(-c4onc(-c5ccccc5)c4C(F)(F)F)sc2-3)C1
InChIKey: WTIMZLPANCBPAD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 511.53, ALogP 5.77, HBA 6, HBD 1, PSA 79.46, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(=N\O)c2ccccc2)c2nonc12
InChIKey: USPBADWZWIFDAJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 299.25, ALogP 2.38, HBA 7, HBD 2, PSA 126.68, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NC[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC
InChIKey: KYYOMGBMOSVOOB-GOCRWVAESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 3426.1
Compound (SMILES): [2H]c1ccc2c(N3C[C@@H]4CN(c5ncc(N6CC7(CC(N)C7)C6)cc5C)CCN4[C@H](C)C3)ccc(C#N)c2n1
InChIKey: CMEOTYMBSBSSBJ-NFTGSQTNSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition of human TLR9 expressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NF-kappaB and AP-1 activation measured after 20 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 508.67, ALogP 3.14, HBA 8, HBD 1, PSA 88.55, QED 0.58
Compound (SMILES): C=CC(=O)N1CCN(CCn2cc(-c3ccc(OC)c(OC)c3)c3cnc(NC)nc32)CC1
InChIKey: YNOPACQDNAVBQV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using poly (Glu, Tyr)4:1 as substrate incubated for 20 mins followed by [33P]-ATP addition and measured after 120 mins by radiometric hotspot assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.54, ALogP 2.49, HBA 8, HBD 1, PSA 84.75, QED 0.53
Compound (SMILES): O=CN(O)CCc1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccn12
InChIKey: DSJXCUPMBFPFEV-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 405.46, ALogP 1.35, HBA 7, HBD 1, PSA 83.2, QED 0.29
Compound (SMILES): CN(C)c1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)ccnc5[nH]4)c3n2)c1
InChIKey: GCWTXUNLMCGVMH-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 450.48, ALogP 4.83, HBA 6, HBD 2, PSA 99.27, QED 0.4
Compound (SMILES): CC(C)c1ccc(C(=O)C2CCN(C(=O)c3cc(O)ccn3)CC2)cc1
InChIKey: BYGOWJSNUXDBCU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.65, HBA 4, HBD 1, PSA 70.5, QED 0.85
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(-c3cnn(CC(C)(C)O)c3)nc(N3CCOC[C@@H]3C3CC3)c2c1
InChIKey: YLIWDAUREAVAST-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 488.59, ALogP 4.15, HBA 9, HBD 1, PSA 102.33, QED 0.43
Compound (SMILES): CCNC(=O)Oc1cc2oc3cc(OC(=O)NCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
InChIKey: MGYQHBQOZINRCC-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of PGAM1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 552.62, ALogP 5.89, HBA 8, HBD 3, PSA 136.33, QED 0.22
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1)C1CCC1
InChIKey: JEQGZFUCBLZBIB-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 487.53, ALogP 4.76, HBA 7, HBD 3, PSA 138.02, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(C(=O)Nc3ccccc32)C1c1cccc(-c2ccc(CO)c(S(C)(=O)=O)c2)c1
InChIKey: WCOXMLFEWOILDZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.372 nM (pChEMBL 9.430000305175781)
Descriptors: MW 548.66, ALogP 4.82, HBA 6, HBD 2, PSA 113.01, QED 0.48
Compound (SMILES): CSc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BYMVMKJBRUWEDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 318.4 nM (pChEMBL 6.5)
Descriptors: MW 444.56, ALogP 1.62, HBA 6, HBD 4, PSA 147.46, QED 0.45
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCNC(=O)/C=C/c2ccc(/C(=C(\CC)c3ccccc3)c3ccc(O)cc3)cc2)cc1)c1ccccc1
InChIKey: MSGLUAHYMBWJRS-JZCPEALWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent-labelled E2 from recombinant human GST-tagged ERalpha by LanthaScreen TR-FRET assay
Measurement: IC50 = 3.52 nM (pChEMBL 8.449999809265137)
Descriptors: MW 807.05, ALogP 11.97, HBA 4, HBD 4, PSA 98.66, QED 0.04
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(NC(=O)Nc3cccc(C(=O)O)c3)c2)c1
InChIKey: NQPSYAVLMGOSLU-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 389.41, ALogP 4.59, HBA 3, HBD 4, PSA 107.53, QED 0.51
Compound (SMILES): C/C(=C\COc1ccccc1Cn1c(C)cnc1-c1ccc(OC(F)(F)F)cc1)CCC(=O)O
InChIKey: LKBNNCNNGBRSKP-GHRIWEEISA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Modulator activity at GAL4-fused human PPARdelta LBD (128 to residue at C-terminus) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 474.48, ALogP 6, HBA 5, HBD 1, PSA 73.58, QED 0.37
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)cc3)CC2)nc1-c1ccccc1
InChIKey: QOBNLKBXYVUAGR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 481.58, ALogP 2.72, HBA 8, HBD 1, PSA 118.72, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N(Cc2ccc(C(=O)NO)cc2)C2CC2)cc1
InChIKey: RBPWDHLPXNWIEG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 366.46, ALogP 3.91, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): Cc1ccc(OCC(=O)NNC(=O)/C=C/c2ccc(O)c(O)c2)c(C)c1
InChIKey: HDDOIBNGXAOLEL-VMPITWQZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) assessed as reduction in PGH2 formation using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 356.38, ALogP 1.95, HBA 5, HBD 4, PSA 107.89, QED 0.37
Compound (SMILES): CC(C)(CNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: HCRXCTDAUCRINH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 = 200.4 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.63, ALogP 4.87, HBA 5, HBD 1, PSA 53.4, QED 0.41
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KZNULEYOIMBGML-GSOVCQGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 196.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1126.29
Compound (SMILES): CCCN(CCCCc1cn(CCOCCOCCOCCOCCOCCn2cc(CCCCN(CCC)C3Cc4ccccc4C3)nn2)nn1)C1Cc2ccccc2C1
InChIKey: CGDGQEFCZTTZBO-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 843.17, ALogP 6.06, HBA 13, HBD 0, PSA 114.05, QED 0.05
Compound (SMILES): CCN(CC)C1CCN(C(=O)CCC(=O)c2ccc(F)cc2F)CC1
InChIKey: NAOQXLVMJBUKLO-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 352.43, ALogP 3.26, HBA 3, HBD 0, PSA 40.62, QED 0.71
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3ccc(CO)cc3CN(CCO)C3CCCCC3)c(=O)[nH]c12
InChIKey: GRBYGGVWBJIBGB-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 496.58, ALogP 3.58, HBA 6, HBD 5, PSA 117.69, QED 0.31
Compound (SMILES): CC(C)C1OC2(CCN(CCc3ccccc3)CC2)CN(C)C1=O
InChIKey: FLTWQPPIRZCEEN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 330.47, ALogP 2.58, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=C(Nc1ccc(CCNc2n[nH]c(=O)c3ccccc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: LFUHUDCMBBPXOM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AuroraB (unknown origin) by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 467.45, ALogP 5.24, HBA 4, HBD 4, PSA 98.91, QED 0.31
Compound (SMILES): COc1cccc(CCCc2cc(=O)c3c(O)cccc3o2)c1
InChIKey: DFSFSFPNMOMKBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 310.35, ALogP 3.68, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIKey: BELKIDBFFJQBHI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged recombinant human GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 628.67, ALogP 1.86, HBA 10, HBD 3, PSA 182.91, QED 0.17
Compound (SMILES): CCOc1cc(OCc2ccccc2)cc(C(=O)N[C@H]2COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC2=O)c1
InChIKey: CYVANEZYQJGPQD-KCAPAQDDSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Binding affinity to TRFH domain of TRF2 (residues 42 to 245) (unknown origin) by FP based assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 808.97, ALogP 2.19, HBA 10, HBD 4, PSA 193.94, QED 0.28
Compound (SMILES): CN(C)C(=O)Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1
InChIKey: OYWNRCBOVGSLIQ-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 493.51, ALogP 4.86, HBA 6, HBD 3, PSA 128.37, QED 0.32
Compound (SMILES): O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(NCc3ccccc3)n2)C1
InChIKey: CBVOPNRNNIUWIS-FQEVSTJZSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.58, ALogP 4.45, HBA 5, HBD 3, PSA 94.56, QED 0.55
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)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: GOGPDZLXEBRFGJ-AYCHKMLASA-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 = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 1420.65
Compound (SMILES): CN1CCN(Cc2nn(-c3ccccc3F)c3c2CCS(=O)(=O)O3)CC1
InChIKey: OINAYCMMOLLZEK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 380.45, ALogP 1.02, HBA 7, HBD 0, PSA 67.67, QED 0.74
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CN(C2CCCCC2)CC[C@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1)c1ccccn1
InChIKey: MXCWYLRFOQOZOR-QRJOEMBSSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 537.61, ALogP 4.65, HBA 6, HBD 2, PSA 100.36, QED 0.46
Compound (SMILES): Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(=O)(=O)C4CC4)cn3)c(=O)n([C@@H](C)C3CC3)c2n1
InChIKey: PTHKDCVVIPNFMU-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 558.67, ALogP 3.74, HBA 11, HBD 1, PSA 145.51, QED 0.32
Compound (SMILES): CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2cc(Cl)cc(C(F)(F)F)c2)c1.O=C(O)C(F)(F)F
InChIKey: YPWMXDAVQIXTIG-GNAFDRTKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 616.11, ALogP 4.74, HBA 5, HBD 5, PSA 140.25, QED 0.2
Compound (SMILES): CCNC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc(OC)cc2)n1
InChIKey: HJVQMOVTHLSQJD-WNRNVDISSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 399.45, ALogP 1.42, HBA 7, HBD 3, PSA 106.63, QED 0.67
Compound (SMILES): O=C(c1cc(C(F)(F)F)[nH]n1)N1CCc2[nH]c3ccccc3c2C1
InChIKey: CYJFSLPAOXEIFP-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 334.3, ALogP 3.11, HBA 2, HBD 2, PSA 64.78, QED 0.72
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(CC4CC4)CC3=O)cc2n1
InChIKey: GYVLKHFSXHDXCU-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)
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 531.69, ALogP 3.48, HBA 9, HBD 0, PSA 79.62, QED 0.36
Compound (SMILES): CN1CCN(CCNc2ncc3cc4cnccc4c(N)c3n2)CC1
InChIKey: QTONLEAATBOFQB-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 337.43, ALogP 1.42, HBA 7, HBD 2, PSA 83.2, QED 0.55
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccc(F)c(O)c2)n1)c1ccc(Br)cc1
InChIKey: OGWCZPXQSHBPNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) using Ser/Thr 03 as substrate after 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 623.51, ALogP 5.59, HBA 7, HBD 4, PSA 132.89, QED 0.15
Compound (SMILES): O=C(c1ccc(S(=O)(=O)c2ccccc2)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: AQJIPKOEYPOXAQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 449.53, ALogP 3.96, HBA 5, HBD 1, PSA 91.75, QED 0.6
Compound (SMILES): COc1cccc(N2CCCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: AJMKCDBLAAEKRA-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 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 494.61, ALogP 4.98, HBA 5, HBD 1, PSA 87.15, QED 0.5
Compound (SMILES): Clc1ccc2c(c1)C1CC1c1nnc(C3CCN(c4ccccn4)CC3)n1-2
InChIKey: VVELHSVKGJFPBX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 377.88, ALogP 4.28, HBA 5, HBD 0, PSA 46.84, QED 0.67
Compound (SMILES): O=C(Nc1c2c(cc3c1OCC3)OCC2)NS(=O)(=O)/C=C/c1nccs1
InChIKey: NBWOPCWUHNAHIN-FPYGCLRLSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.45, ALogP 2.14, HBA 7, HBD 2, PSA 106.62, QED 0.82
Compound (SMILES): Cc1cc(Nc2cccc(O)c2)nc(-c2ccccc2)n1
InChIKey: VKFQTGAZWPNXMC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 sec for 120 mins by fluorescence assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 277.33, ALogP 3.9, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): NCCCn1c(=O)c2cccc(F)c2n2c(=S)[nH]nc12
InChIKey: KJVKMIZOPMZUQR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 293.33, ALogP 1.19, HBA 6, HBD 2, PSA 81.11, QED 0.71
Compound (SMILES): CN(C)CCOc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccs6)cccc5[nH]4)c3n2)c1
InChIKey: UYXJWLJHYMWNOU-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 481.59, ALogP 5.23, HBA 7, HBD 2, PSA 95.61, QED 0.32
Compound (SMILES): COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)N(C)[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: MTCXCSYNQQOSJM-YRVHBCJASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between exogenous LDL and HDL in 2% human serum
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 725.61, ALogP 9.48, HBA 4, HBD 1, PSA 82.97, QED 0.19
Compound (SMILES): CS(=O)(=O)N1CC[C@@H](Nc2ncc3cc(Cl)c(=O)n(C4CCCC4)c3n2)[C@@H](F)C1
InChIKey: HEPANBXIOOHVED-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2) (SEQ ID NO:1). (CPC Scientific, Sunnyvale, Calif.). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type full length CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Mat1 enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (± inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA, pH 7.5. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 443.93, ALogP 2.34, HBA 7, HBD 1, PSA 97.19, QED 0.78
Compound (SMILES): COc1ccc(CC[C@@H](NC(=O)[C@H](CCCc2ccccc2)NC(=O)CN2CCOCC2)C(=O)N[C@H](Cc2ccc(C)cc2)C(=O)NO)cc1
InChIKey: IOKLKFFTOIIFPI-LBFZIJHGSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 catalytic domain (Gly106 to Gly263 residues) expressed in Escherichia coli BL21 Codon Plus cells using 5-FAM/QXL520 FRET peptide as substrate preincubated for 15 mins followed by substrate addition and measured at 3 mins interval for 60 mins by fluorescence assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 687.84, ALogP 2.49, HBA 8, HBD 5, PSA 158.33, QED 0.1
Compound (SMILES): O=S(=O)(/C=C\c1ncccc1F)c1cccc(Cl)c1
InChIKey: LDMAVNGXDLRPDS-VURMDHGXSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 297.74, ALogP 3.32, HBA 3, HBD 0, PSA 47.03, QED 0.87
Compound (SMILES): COC(=O)N1CCN(c2cccc(-n3ncc4cnc(-c5c(F)cccc5OC)cc43)n2)CC1
InChIKey: HVGWYVFDMASJFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 462.49, ALogP 3.52, HBA 8, HBD 0, PSA 85.61, QED 0.46
Compound (SMILES): Cc1cc(-c2nc(C(=O)Nc3cc4oc(N5CCOCC5)nc4nc3N3CC[C@@H](N)C3)co2)ccn1
InChIKey: APVNUCPUMXEUKZ-MRXNPFEDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 490.52, ALogP 2.21, HBA 11, HBD 2, PSA 148.67, QED 0.42
Compound (SMILES): CC(C)Nc1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIKey: WZMGTHMVDWUUQT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 370.45, ALogP 3.03, HBA 6, HBD 3, PSA 98.58, QED 0.77
Compound (SMILES): COc1ccc(-c2nn(C(c3nc4cccc(F)c4c(=O)n3C)C3CCC3)c3ncnc(N)c23)cc1F
InChIKey: QOOXXMLZDRYVLM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 503.51, ALogP 4, HBA 9, HBD 1, PSA 113.74, QED 0.39
Compound (SMILES): COc1cc(F)c(Cl)cc1-c1n[nH]cc1NC(=O)c1cnn2cccnc12
InChIKey: SLGDXKQRCZGURG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 386.77, ALogP 3.17, HBA 6, HBD 2, PSA 97.2, QED 0.56
Compound (SMILES): COc1cc2c(c(OC)c1CC=C(C)C)C(=O)CC(c1ccc(OC)c(OC)c1C/C=C(\C)CCC=C(C)C)O2
InChIKey: FLVGXZIYZZHIFQ-OEAKJJBVSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged recombinant human full length MNK2 expressed in baculovirus expression system incubated for 1 hr by Kinase Tracer 236 based LanthaScreen Eu kinase binding assay relative to control
Measurement: IC50 = 8262 nM (pChEMBL 5.079999923706055)
Descriptors: MW 548.72, ALogP 8.17, HBA 6, HBD 0, PSA 63.22, QED 0.25
Compound (SMILES): O=C(Nc1nc(Nc2ccccc2)n[nH]1)c1ccccc1
InChIKey: JSXAZVPBIUDZNM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 279.3, ALogP 2.8, HBA 4, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): O=C(O)Cc1ccccc1NC(=O)c1cccc(-c2ccc(Cl)c(O[C@@H]3CCCNC3)c2)c1F
InChIKey: ICVHWNVCRBWIQT-GOSISDBHSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 482.94, ALogP 5.16, HBA 4, HBD 3, PSA 87.66, QED 0.43
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(OC)c(C3CCN(C)CC3)c2)n1
InChIKey: OZAWYQBIFOVBNF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition G9a (unknown origin)
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 341.46, ALogP 3.39, HBA 6, HBD 2, PSA 62.31, QED 0.87
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc(=O)n2cc(F)ccc2c1-c1cc(F)cc(F)c1
InChIKey: YDUITLHLLULTOV-JTQLQIEISA-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 = 9.42 nM (pChEMBL 8.029999732971191)
Descriptors: MW 451.41, ALogP 3.38, HBA 8, HBD 3, PSA 135.12, QED 0.43
Compound (SMILES): CCCCN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: YPZILYQWYBALLG-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.36, ALogP 0.44, HBA 7, HBD 0, PSA 65.06, QED 0.82
Compound (SMILES): O=C(/C=C/CCc1ccccc1)c1cccc(-c2ccccc2)c1
InChIKey: OCCBYRCOTNOIGF-CAOOACKPSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 312.41, ALogP 5.73, HBA 1, HBD 0, PSA 17.07, QED 0.42
Compound (SMILES): Cc1cnc(-c2ccc(OC(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O
InChIKey: IMECUCANUVGFRR-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Modulator activity at GAL4-fused human PPARdelta LBD (128 to residue at C-terminus) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 458.51, ALogP 5.78, HBA 5, HBD 1, PSA 73.58, QED 0.35
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccc6F)ccnc5[nH]4)c3n2)c1
InChIKey: JJCXDKBKWZRDPO-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 422.43, ALogP 4.35, HBA 6, HBD 3, PSA 122.05, QED 0.39
Compound (SMILES): CN1CCOC(CNC(=O)CCC(=O)c2ccc(F)cc2F)C1
InChIKey: XKTRDNDMJSKEPR-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 326.34, ALogP 1.37, HBA 4, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C4CCCC4)CC3)cc2n1
InChIKey: SBGUUWASVGWWII-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)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 531.73, ALogP 4.49, HBA 9, HBD 0, PSA 62.55, QED 0.36
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cc(F)cnc12
InChIKey: SUIARNGBSSSKCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK Enzyme Assay: The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr, fluorescently labeled on the N-terminus with 5-carboxyfluorescein) using the Caliper LabChip® technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (Ki), compounds were diluted serially in DMSO and added to 50 μL kinase reactions containing purified enzyme (1.5 nM JAK1, or 0.2 nM JAK2), 100 mM HEPES buffer (pH 7.2), 0.015% Brij-35, 1.5 μM peptide substrate, ATP (25 μM), 10 mM MgCl2, 4 mM DTT at a final DMSO concentration of 2%. Reactions were incubated at 22° C. in 384-well polypropylene microtiter plates for 30 minutes and then stopped by addition of 25 μL of an EDTA containing solution (100 mM HEPES buffer (pH 7.2), 0.015% Brij-35, 150 mM EDTA), resulting in a final EDTA concentration of 50 mM. After termination of the kinase reaction, the proportion of phosphorylated product was determined as a fraction of total peptide substrate using the Caliper LabChip® 3000 according to the manufacturer's specifications. Ki values were then determined using the Morrison tight binding model.
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 422.75, ALogP 3.77, HBA 6, HBD 2, PSA 97.2, QED 0.51
Compound (SMILES): CN(C)CCNC(=O)C(N)CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCc2ccccc21
InChIKey: PLMFXELRLCOATC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition C-terminal His-tagged KSP motor domain(1 to 369 residues) (unknown origin) expressed in bacteria assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by addition of ATP and measured after 15 mins by luciferase-derived luminiscence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 527.66, ALogP 4.83, HBA 4, HBD 2, PSA 58.36, QED 0.44
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCCCNC(=O)OC(C)(C)C)cc2Cl)cccc1-c1ccccc1
InChIKey: AZTVCCLNQRZQAE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 (unknown origin) measured after 2 hrs by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 751.37, ALogP 9.12, HBA 7, HBD 2, PSA 112.92, QED 0.12
Compound (SMILES): COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3CC[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2c1nnn2C
InChIKey: MRYIPUMZWGMXRK-XXBNENTESA-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 < 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 564.66, ALogP 4.25, HBA 8, HBD 1, PSA 123.85, QED 0.35
Compound (SMILES): COc1ccc2c(c1)CN1CC[C@@](c3ccccc3)(C1)N(C)C2
InChIKey: MWEWCDYLNCBGIS-FQEVSTJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Gi/G0-coupled mu opioid receptor expressed in human U2OS cells co-expressing EA-tagged beta-arrestin2 assessed as beta-arrestin 2 recruitment by PathHunter assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.43, ALogP 3.24, HBA 3, HBD 0, PSA 15.71, QED 0.85
Compound (SMILES): CN(C)CCOc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)c4cc([N+](=O)[O-])ccc4F)cc23)cc1Cl
InChIKey: PBZBMBRNISMRFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR d746-750 mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 668.13, ALogP 5.37, HBA 11, HBD 2, PSA 144.22, QED 0.1
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2c(F)cccc2F)CC1
InChIKey: YZWHKDPJXRQPRD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using prephosphorylated polypeptide as substrate incubated for 1 min followed by substrate addition and measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.62, ALogP 4.61, HBA 7, HBD 2, PSA 110.44, QED 0.39
Compound (SMILES): CCN1CC2(CCN(CCc3ccccc3)CC2)OC(C)C1=O
InChIKey: NASMRBRQNLMHLZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 316.45, ALogP 2.33, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CNc1ncccc1C(=O)Nc1ccc2[nH]c(C)cc2c1
InChIKey: IPUBIGDHXRAHAQ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 20 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.33, ALogP 3.17, HBA 3, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)C(=O)N1CCCCC1c1cc3nc(N4CCC4)cc(n3n1)N(C)CCNC(=O)CO2
InChIKey: LLKRASBCVFNFJD-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of F protein in Respiratory syncytial virus A2 infected in HepG2 cells assessed as reduction in virus-induced cytopathic effect incubated for 4 days by XTT assay
Measurement: EC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 503.61, ALogP 2.56, HBA 8, HBD 1, PSA 95.31, QED 0.55
Compound (SMILES): Cc1csc([C@H](CC(=O)O)C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: WMRZMQGCPFGLAL-APWZRJJASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 427.57, ALogP 3.85, HBA 5, HBD 2, PSA 82.53, QED 0.7
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2nnc3n2CCOc2ccc(-c4ccncc4)cc2-3)c1
InChIKey: PNEPEMQXIDAAKV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver microsomes CYP2C9 using diclofenac as substrate by MUX-MS/MS analysis
Measurement: IC50 = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 439.4, ALogP 5.04, HBA 7, HBD 1, PSA 74.09, QED 0.48
Compound (SMILES): CN(CCCCCCCOc1cc(O)c2c(=O)c3ccccc3oc2c1)Cc1cccc(O)c1
InChIKey: RXIYUFLOMOXXRD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 461.56, ALogP 5.82, HBA 6, HBD 2, PSA 83.14, QED 0.22
Compound (SMILES): COc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)NS(=O)(=O)c4cccs4)cc23)c1
InChIKey: JAMKSOWCKJNATG-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 472.5, ALogP 4.01, HBA 8, HBD 3, PSA 143.43, QED 0.27
Compound (SMILES): COc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)NCC3CC3)c2)cc1F
InChIKey: SFZPCTIZWWIVOU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Allosteric activation of recombinant human full-length ALDH2 (18 to 517 residues) expressed in Escherichia coli using acetaldehyde as substrate measured after 3 hrs in presence of NAD+ by fluorescence assay
Measurement: EC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 413.49, ALogP 3.42, HBA 5, HBD 2, PSA 62.83, QED 0.69
Compound (SMILES): Oc1ccc(-n2cc(C3CCCCC3)nn2)cc1
InChIKey: HTZAPRWSPOWFDY-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 243.31, ALogP 3.02, HBA 4, HBD 1, PSA 50.94, QED 0.88
Compound (SMILES): Cc1cc2c(-c3cnn(C)c3)cnc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: XMSULJISNBQDRV-NHCUHLMSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.59, ALogP 2.47, HBA 7, HBD 4, PSA 116.73, QED 0.46
Compound (SMILES): O=C(CC1CCNCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccccn6)cccc5[nH]4)c3n2)c1
InChIKey: YFUBTGPRDYGABL-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 = 10 nM (pChEMBL 8)
Descriptors: MW 528.62, ALogP 5.56, HBA 6, HBD 4, PSA 124.27, QED 0.22