lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC2Cc3ccsc3C2=NN1CCCCN1CCN(Cc2ccccc2)CC1
InChIKey: NYFCTSGIAUTTNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK cell membrane incubated for 120 mins by microplate beta scintillation counting analysis
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 422.6, ALogP 3.45, HBA 5, HBD 0, PSA 39.15, QED 0.64
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4(C)C)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: WOBLPQMIMKNCIR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 485.59, ALogP 3.52, HBA 9, HBD 3, PSA 109.89, QED 0.36
Compound (SMILES): COc1cc2c(c3c1CCC(c1ccccc1)O3)C1C3C(c4ccc(O)c(C)c4OC)C(C(O)(OC)c4ccccc4)C14C(C=CC(=O)C4OC)OC3(c1ccccc1)O2
InChIKey: GXFGIHDYQVAVDS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase activity assessed as reduction in elastase release
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 808.92, ALogP 8.17, HBA 10, HBD 2, PSA 122.14, QED 0.14
Compound (SMILES): O=c1c(O)c(-c2ccc(F)cc2)oc2cc(F)c(I)cc12
InChIKey: ZGOGMVHNWUBZGX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 32.18 nM (pChEMBL 7.489999771118164)
Descriptors: MW 400.12, ALogP 4.05, HBA 3, HBD 1, PSA 50.44, QED 0.63
Compound (SMILES): CCC(C)COc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
InChIKey: IPTTUGLAFBGALO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 480.61, ALogP 5.57, HBA 7, HBD 1, PSA 87.5, QED 0.43
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)c(C(N)=O)cn4C(C)C)n2)CC1
InChIKey: GBQZWJZYHRNIFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/del (746 to 750 residues) mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 peptide as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 409.49, ALogP 2.86, HBA 8, HBD 2, PSA 111.19, QED 0.64
Compound (SMILES): CC(C)(O)[C@H]1C[C@H](NC(=O)c2cnc3nc(C4CC4)c(Cl)cc3c2)C1
InChIKey: RYZPVTJHBJPDMD-HDJSIYSDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 359.86, ALogP 3.44, HBA 4, HBD 2, PSA 75.11, QED 0.88
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3CO)cc2)nc2cnccc12)C(N)=O
InChIKey: NJRSGMXBHJNOAG-JOCHJYFZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 437.5, ALogP 4, HBA 6, HBD 3, PSA 124.92, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccco2)cc1
InChIKey: UWBPPRSRIFBYGK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 412.47, ALogP 3.68, HBA 5, HBD 1, PSA 88.85, QED 0.69
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)Cn2nnnc2N1C
InChIKey: IGVZGUCRPHIRLR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 326.32, ALogP 0.21, HBA 7, HBD 3, PSA 124.59, QED 0.62
Compound (SMILES): CN1C(=S)N(c2ccccc2)C(=O)/C1=C\c1ccc(N(C)CCO)cc1O
InChIKey: YJTQKBGERFHCOI-SFQUDFHCSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.47, ALogP 2.43, HBA 5, HBD 2, PSA 67.25, QED 0.61
Compound (SMILES): O=C(Nc1cnccc1N1CCC(F)(F)CC1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: GRYSKXCHMRRJMC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.42, ALogP 3.31, HBA 5, HBD 2, PSA 87.22, QED 0.8
Compound (SMILES): CCCCCn1c(C)c(Br)c(C(=O)c2cccc3ccccc23)c1C
InChIKey: OJCIPDIKAMTTAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 398.34, ALogP 6.44, HBA 2, HBD 0, PSA 22, QED 0.35
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2ccccc2Cl)CCC1(O)c1cccc(O)c1
InChIKey: VZKYGOFDBBGOOF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 402.92, ALogP 2.89, HBA 4, HBD 2, PSA 64.01, QED 0.81
Compound (SMILES): CC[C@](C)(O)C#Cc1cc2c(ccn2-c2cc(C)nc(N)n2)cn1
InChIKey: GRSNWUGFAXKMQP-SFHVURJKSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 321.38, ALogP 2.22, HBA 6, HBD 2, PSA 89.85, QED 0.71
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(C[C@H](C)C(N)=O)c2C#N)cc1
InChIKey: KIWBVAQAICXQKZ-KRWDZBQOSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 assessed as reduction in PI4,5P2 production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.52, ALogP 4.9, HBA 5, HBD 1, PSA 101.89, QED 0.44
Compound (SMILES): Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2C(N)=O
InChIKey: OXAOKSYHGBRQPM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 351.79, ALogP 3.68, HBA 4, HBD 1, PSA 81.48, QED 0.76
Compound (SMILES): O=C(c1cccs1)c1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIKey: NYIWDONCIPTYBI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 483.57, ALogP 7.48, HBA 7, HBD 0, PSA 76.34, QED 0.14
Compound (SMILES): COc1ccc(Nc2ccnc3c2ccn3-c2ccc(C)c(C)c2)cc1Cl
InChIKey: CZZRCHAIYWGHDK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 377.88, ALogP 6.05, HBA 4, HBD 1, PSA 39.08, QED 0.47
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(O)c(F)c3)c(N)c2c1C
InChIKey: GOWAKXRORUSYKE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulator activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 in presence of EC20 concentration of acetylcholine by calcium mobilization assay
Measurement: EC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 346.39, ALogP 2.67, HBA 6, HBD 3, PSA 101.13, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)CCC/C=C\CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N(c2ccc3ccccc3c2)[C@@H](C)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RZNVRPFTVXTCDL-KBLPGWQZSA-N
Target: JAK1/STAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42224
Assay: Inhibition of JAK/STAT (unknown origin)
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1601.96
Compound (SMILES): CCOc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](OCCCOC)C[C@@H]4CC(=O)O)cc3)CC2)c1
InChIKey: VZXNHQJRGRHQLM-ATIYNZHBSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 530.64, ALogP 4.75, HBA 7, HBD 1, PSA 80.7, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3cc(OC)c(C)c(OC)c3)nn21
InChIKey: ZEIZIRVZVXALHM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 461.52, ALogP 3.5, HBA 7, HBD 3, PSA 120.5, QED 0.46
Compound (SMILES): CN1CCC2(CC1)c1ccccc1N(Cc1ccc(C(=O)NO)cc1)C2c1ccccc1
InChIKey: GHSNRQJQGJQKRS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 427.55, ALogP 4.53, HBA 4, HBD 2, PSA 55.81, QED 0.47
Compound (SMILES): O=C(Nc1cnccc1-c1cccc(F)c1F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: NUQDMQZYZIYAFS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 394.38, ALogP 4.02, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): Clc1cc(Cl)cc(Nc2nc(-c3nc(-c4ccccc4Cl)cs3)cs2)c1
InChIKey: OULVZVSWNBPRDB-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 438.79, ALogP 7.64, HBA 5, HBD 1, PSA 37.81, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1O)c1cccs1
InChIKey: HFJFEYAKDAKSFT-GQCTYLIASA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as monophenolase activity incubated for 20 mins by microplate reader analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 246.29, ALogP 3.06, HBA 4, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): O=c1c2cncn2c2c(Cl)cccc2n1Cc1cccnc1
InChIKey: BRFUYNWSKXSYOM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 310.74, ALogP 2.75, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): CC1(CCCCCC(=O)NCCOCCOCCOCCOc2ccnc3c(S(=O)(=O)Nc4ccccc4C#Cc4ccc(C(=O)O)nc4)cccc23)C(/C=C/C=C/C=C2\N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21
InChIKey: CRTKUBQOJOGREB-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P57787
Assay: Binding affinity to full-length C-terminal GFP-tagged mouse MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1461.7
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(CCc4ccccc4)cs3)c(OCCC3CCNCC3)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: NAGHVWWLSLYLFS-UHFFFAOYSA-M
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Disruption of HIS-FLAG-tagged recombinant Leishmania infantum TryR dimerization expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 16 hrs by ELISA analysis
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 545.78, ALogP 4.66, HBA 7, HBD 2, PSA 81.87, QED 0.19
Compound (SMILES): O=C(N[C@H]1CCNC1=O)c1cnc2nc(C3CC3)ccc2c1
InChIKey: DMOPHVMVVUKTFV-ZDUSSCGKSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 296.33, ALogP 1.13, HBA 4, HBD 2, PSA 83.98, QED 0.89
Compound (SMILES): CCC[S+]([O-])Nc1ccc(F)c(Cc2c[nH]c3nc(N)n(C)c(=O)c23)c1F
InChIKey: KVHNOFJXGOWHOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) by ELISA based assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 395.44, ALogP 2.2, HBA 6, HBD 3, PSA 111.79, QED 0.55
Compound (SMILES): Clc1cnc2n1CCCc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: CXXPPSRYQJMDLL-HDJSIYSDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity against human V1A receptor expressed in human 1321N1 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 384.87, ALogP 3.56, HBA 7, HBD 0, PSA 70.65, QED 0.69
Compound (SMILES): CCCCCCCCCCNC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCOCCOCCOCCP(=O)(O)O)OC(=O)NCCCCCCCCCC
InChIKey: AAEMYQBTFDDLIX-CZNDPXEESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 801.04, ALogP 5.49, HBA 11, HBD 6, PSA 217, QED 0.03
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: NESIORPNFVEQNP-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 364.37, ALogP 3.3, HBA 3, HBD 1, PSA 43.78, QED 0.91
Compound (SMILES): CCCOCCCCCCCCCC[C@@H]1OC[C@@H](N)[C@@H]1O
InChIKey: YZTVWYPNKDHRGS-IKGGRYGDSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using ATP as substrate preincubated for 40 mins followed by substrate addition and measured after 5 mins by spectrophotometric analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 301.47, ALogP 3.01, HBA 4, HBD 2, PSA 64.71, QED 0.51
Compound (SMILES): CCCC[C@@H](C)[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
InChIKey: VEELKRGSLCNVAR-SUPLHOOBSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of SOAT2 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.64, ALogP 2.89, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): O=[N+]([O-])C1=Cc2cccc(I)c2OC1C(F)(F)F
InChIKey: OINSXVBMFZOPDW-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERK9
Assay: Antagonist activity at mouse P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 371.05, ALogP 3.23, HBA 3, HBD 0, PSA 52.37, QED 0.43
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(CO)c3)cc2)nc2cnccc12)C(N)=O
InChIKey: HVLNHRNIHXMFSR-JOCHJYFZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of human PIP4K2A in human THP-1 cells assessed as increase in Akt phosphorylation at Ser473 residue incubated for 2 hrs by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.5, ALogP 4, HBA 6, HBD 3, PSA 124.92, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cccc(Cl)c4)n3)cc2C(F)(F)F)CC1
InChIKey: CSIMBPGKVWPGTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 447.89, ALogP 5.31, HBA 5, HBD 1, PSA 44.29, QED 0.59
Compound (SMILES): CC(O)(CCCc1ccccc1Cl)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: GGIGZLLYBIOCGK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 435.95, ALogP 5.43, HBA 3, HBD 2, PSA 60.77, QED 0.54
Compound (SMILES): O=C(O)c1ccc(N(C2CCCC2)S(=O)(=O)c2ccc3ccccc3c2)cc1O
InChIKey: DJNCDDPHSXBDHZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 1762 nM (pChEMBL 5.75)
Descriptors: MW 411.48, ALogP 4.38, HBA 4, HBD 2, PSA 94.91, QED 0.65
Compound (SMILES): Cn1cc2c(Cl)c(-c3n[nH]c4nc(N5C[C@@H]6[C@H](C5)[C@@]6(CN)c5ccccc5)cnc34)ccc2n1
InChIKey: NMMDXGOWSVAAHM-FLJMWOENSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 5352 nM (pChEMBL 5.269999980926514)
Descriptors: MW 470.97, ALogP 3.52, HBA 7, HBD 2, PSA 101.54, QED 0.42
Compound (SMILES): Nc1c(C(=O)Nc2cccc(Cl)c2)nnn1Cc1ccc(CN2CCOCC2)cc1
InChIKey: PUNHTNLSRWJCPR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: EC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.91, ALogP 2.65, HBA 7, HBD 2, PSA 98.3, QED 0.63
Compound (SMILES): c1ccc(COC2CCN(Cc3cn4ccccc4n3)CC2)nc1
InChIKey: VUGZNXOHTNGPHN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 322.41, ALogP 2.91, HBA 5, HBD 0, PSA 42.66, QED 0.72
Compound (SMILES): c1cc(CNCCCNC2CCCCC2)ccc1CNCCCNC1CCCCC1
InChIKey: HAKFGEFAVSVPJO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 receptor in SDF-1alpha-stimulated human SUP-T1 cells incubated for 30 mins by calcium mobilization assay
Measurement: IC50 = 119.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 414.68, ALogP 4.49, HBA 4, HBD 4, PSA 48.12, QED 0.34
Compound (SMILES): CC(C)CNC(=S)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIKey: JBPVNZAVPAZFCW-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of P32-[alpha-GTP] cap radiolabelled RNA binding to recombinant eIF4E (unknown origin) assessed as decrease in cross linked RNA-eIF4E complex formation preincubated with UV radiation for 30 mins followed by RNase addition and measured after 30 mins by SDS-PAGE based autoradiographic analysis
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 423.54, ALogP 3.79, HBA 4, HBD 2, PSA 66.59, QED 0.59
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cncc(NC[C@H](CO)Cc4ccccc4)c3)cc12)c1ccccc1
InChIKey: MLRFEYKWKAWGAL-OAQYLSRUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 2396 nM (pChEMBL 5.619999885559082)
Descriptors: MW 477.57, ALogP 5.14, HBA 5, HBD 4, PSA 102.93, QED 0.24
Compound (SMILES): CC1(C)CN(C(N)=O)c2cc(F)cc(F)c2N1Cc1ccccc1
InChIKey: GRUNTBOXUWSPPV-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 331.37, ALogP 3.65, HBA 2, HBD 1, PSA 49.57, QED 0.91
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N[C@H](C(=O)Nc3ccc(C(=O)NO)cc3)c3ccccc3)cccc12
InChIKey: QXIIXGYKPYLMDY-VWLOTQADSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using fluorogenic as substrate measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 106.7 nM (pChEMBL 6.96999979019165)
Descriptors: MW 518.6, ALogP 3.68, HBA 6, HBD 4, PSA 127.84, QED 0.21
Compound (SMILES): O=C(NO)c1ccc(CNCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: AYBJCFSYGVLSKZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 13220 nM (pChEMBL 4.880000114440918)
Descriptors: MW 353.47, ALogP 2.81, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): CCOC(=O)N1C[C@@H]2C[C@H]1CN2c1nc(-c2cnc(N)c(OC(F)F)n2)cc(C2CC2)n1
InChIKey: KBBJVNCJPHHXME-RYUDHWBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O43283
Assay: Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 447.45, ALogP 2.41, HBA 9, HBD 1, PSA 119.59, QED 0.71
Compound (SMILES): O=C(NS(=O)(=O)C1CC1)c1cc(Cl)c(OCCC2CCC3(CCN(Cc4ccsc4)CC3)C2)cc1F
InChIKey: KCYQMNUPNUZCDA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin) by whole-cell patch clamp assay
Measurement: IC50 = 54720 nM (pChEMBL 4.260000228881836)
Descriptors: MW 555.14, ALogP 5.61, HBA 6, HBD 1, PSA 75.71, QED 0.44
Compound (SMILES): C[C@H]1CCN(c2ccc(CNC(=O)c3cncc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)n3)cn2)C1
InChIKey: UPJXJAVIWUMUNJ-RKOGDMNLSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human factor 11a using GPR-AFC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 552.01, ALogP 4.11, HBA 8, HBD 2, PSA 112.58, QED 0.49
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@@H](O)COC[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIKey: FCORXOBTLFNQOU-SZAHLOSFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 22730 nM (pChEMBL 4.639999866485596)
Descriptors: MW 639.8, ALogP 3.83, HBA 8, HBD 2, PSA 118.37, QED 0.29
Compound (SMILES): O=C(CCCCCCNCc1ccc([N+](=O)[O-])cc1)NO
InChIKey: BNOSPXWJXXMXQF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus by using Boc-L-Lys(Ac)-AMC as substrate measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 295.34, ALogP 2.14, HBA 5, HBD 3, PSA 104.5, QED 0.27
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(OC)CC(C2CCOCC2)O3)cc1
InChIKey: WJPTWZCGASDKLI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 487.66, ALogP 5.37, HBA 5, HBD 0, PSA 65.07, QED 0.5
Compound (SMILES): NC(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: PURUWPLYNJDKEY-JOCHJYFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin -induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 496.49, ALogP 4.79, HBA 3, HBD 3, PSA 104.53, QED 0.47
Compound (SMILES): O=C1CCc2cc(OCCN3CCCC3c3cccc(F)c3)ccc2N1
InChIKey: ZHGIASFMHGIOQA-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 in human WM266-4 cells incubated for 60 mins using BODIPY-aminoacetaldehyde as substrate in presence of ALDEFLUOR assay buffer by Hoechst 33342 staining based cell Insight fluorescent microscopic anlaysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 354.43, ALogP 3.93, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): Cc1ncsc1-c1ccc2c(c1)OCCOCCOC[C@@H](NC(=O)C[C@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)COCCOCCOCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NC2
InChIKey: GMEHQGWGMMKWAX-NGMXXZSUSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 BD1 (unknown origin) assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 1118.78
Compound (SMILES): C[C@@H]1CN(c2cc(-n3ncc4ccc(-c5ccn[nH]5)cc43)ncn2)C[C@H](C)O1
InChIKey: SSEWSKYCIIGPIN-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged LRRK2 in human SH-SY5Y cells assessed as reduction in pSer935 phosphorylation incubated for 90 mins by MSD assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 375.44, ALogP 2.82, HBA 7, HBD 1, PSA 84.75, QED 0.59
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)CCc1c[nH]c2ccccc12)c1ncc(-c2ccc(CN(C)C)cc2)[nH]1
InChIKey: GBEHHPDWZBUUGW-MHZLTWQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant his tagged HDAC1 expressed in baculovirus expression system using FLUOR DE LYS-SIRT1 as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 528.7, ALogP 5.11, HBA 4, HBD 4, PSA 105.91, QED 0.17
Compound (SMILES): Cc1ncc(Cn2c(=O)c3cncn3c3ccccc32)cn1
InChIKey: OPOBFCRVBWVOQZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 291.31, ALogP 1.8, HBA 6, HBD 0, PSA 65.08, QED 0.56
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2cc(Cl)ccc2C)cc1Cl
InChIKey: SHEZZVQPNAENSI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 400.27, ALogP 5.18, HBA 6, HBD 1, PSA 64.86, QED 0.51
Compound (SMILES): COc1ccc(-c2nc(-c3cn(C)c4ccccc34)c(C(=O)c3ccc(C#N)cc3)s2)cc1OC
InChIKey: NEYXQTHAJOXEMM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 479.56, ALogP 6.09, HBA 7, HBD 0, PSA 77.14, QED 0.28
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(Br)c(C(=O)Nc2ccccc2)c1
InChIKey: AVUBPJAVMRCFJT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma in human RT112/84 transfected with NLuc-fused FABP4 assessed as reduction in PPARgamma transactivation incubated for 6 to 18 hrs by Nano-Glo luciferase assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 409.28, ALogP 4.63, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): Cc1cccc2c(C(=O)N3CCN(Cc4ccc(C(=O)NO)cc4)CC3)c[nH]c12
InChIKey: LOYLSJNIQXFWSL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic peptide RHKKAc-AMC as substrate by fluorescence-based assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 392.46, ALogP 2.55, HBA 4, HBD 3, PSA 88.67, QED 0.47
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K5 by NanoBRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCCCCCCNC(=N)NC1=O
InChIKey: MFPRZYJZMSHFPK-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human CHIT1 using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay relative to control
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.62, ALogP 2.67, HBA 4, HBD 7, PSA 145.23, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)CC
InChIKey: DSQMWJJLJMPNDD-NOZQJVKLSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Competitive binding affinity to full length wild type MLL (unknown origin)
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 1977.25
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1Cl
InChIKey: DCLHPVRPCFHNTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.8, ALogP 4.22, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): O=c1[nH]n2c(=O)c3ccccc3nc2/c1=C/c1ccc(Cl)cc1
InChIKey: UJNUQCOPVXEDNJ-LCYFTJDESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 323.74, ALogP 1.74, HBA 4, HBD 1, PSA 67.23, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)C2
InChIKey: NRZJZJKDBFVBRU-NTUHNPAUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self aggregation by ThT-based fluorometric assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 325.32, ALogP 3.43, HBA 5, HBD 0, PSA 78.67, QED 0.49
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3cc(C#N)cc(N4CCCC4=O)c3)n2)cc1Cl
InChIKey: KNMQPCMKWFVMRP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 449.9, ALogP 3.74, HBA 8, HBD 2, PSA 130.05, QED 0.58
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3cccc(C(F)(F)F)c3)CC2)c(F)c1
InChIKey: UUIUVXKSLUPIBR-KSSFIOAISA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 469.41, ALogP 3.56, HBA 3, HBD 3, PSA 79.46, QED 0.59
Compound (SMILES): N#Cc1nc2c(nc1C#N)-c1ccc(O)cc1C2=O
InChIKey: WWMOLNPIOMEHFL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin)
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 248.2, ALogP 1.14, HBA 6, HBD 1, PSA 110.66, QED 0.64
Compound (SMILES): COc1cc(N2CC[C@@H](Oc3ccc(N4C[C@H](F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1
InChIKey: CYIZNYHHAGFMBN-YLZPZURSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 491.99, ALogP 4.67, HBA 6, HBD 1, PSA 75.13, QED 0.6
Compound (SMILES): CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(-c5ccn(C)n5)ccc4n3)cn2)CC1
InChIKey: DGRMFLXQNNVVGB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 459.56, ALogP 3.56, HBA 10, HBD 1, PSA 98.81, QED 0.47
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCCCCCCN(C)Cc1ccc(O)cc1
InChIKey: UUXMKUDVTHMKFM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 478.68, ALogP 7.2, HBA 5, HBD 1, PSA 54.7, QED 0.16
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3ccccc3OC(F)(F)F)n2)cc(N2CCCC2=O)c1
InChIKey: BQFFENQHOLBDCV-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 502.5, ALogP 4.02, HBA 8, HBD 2, PSA 115.49, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: CPFXTCYTPZZAFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 438.47, ALogP 3.3, HBA 7, HBD 2, PSA 139.13, QED 0.46
Compound (SMILES): Cc1onc(-c2ccccc2)c1C=CCCCCCNC(=O)CS
InChIKey: IUTMTBXLLAOWGT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length recombinant HDAC2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.48, ALogP 4.27, HBA 4, HBD 2, PSA 55.13, QED 0.53
Compound (SMILES): Oc1cccc(C2CCN(Cc3cn(-c4ccccc4)nn3)CC2)c1
InChIKey: COPMCELBSXFHKX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor expressed in HEK293 cells membrane incubated for 120 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 334.42, ALogP 3.35, HBA 5, HBD 1, PSA 54.18, QED 0.79
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(N(S(=O)(=O)c3cccnc3)S(=O)(=O)c3cccnc3)ccc21
InChIKey: SDKQZUNHDBFNLP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of PMA-induced AP-1 signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 524.58, ALogP 3.25, HBA 8, HBD 0, PSA 130.75, QED 0.38
Compound (SMILES): C/C(=N\OCc1cc(C(=O)O)ccc1C#N)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1Cl
InChIKey: RTIAQQYVWABUFP-QNVXDBMFSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-transfected with CRE-Luc reporter plasmid assessed as receptor transactivation incubated for 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 610.88, ALogP 8.27, HBA 7, HBD 1, PSA 117.94, QED 0.14
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cn1)c1csc(NS(=O)(=O)C2CC2)n1
InChIKey: CZIDGRDZSFIUHX-UHFFFAOYSA-N
Target: CTP synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRF8
Assay: Inhibition of human CTPS2 preincubated for 10 mins followed by substrate addition and measured after 30 to 60 mins by RFMS assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 512.54, ALogP 3.83, HBA 8, HBD 2, PSA 126.83, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3cccnc3)CC2C(=O)NO)cc1
InChIKey: LHPNKVRYCBRQPZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 expressed in Escherichia coli BL21 (DE3) using [3H]transferrin as substrate incubated for 3 hrs by scintillation counter analysis
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 392.44, ALogP 0.48, HBA 7, HBD 2, PSA 112.07, QED 0.56
Compound (SMILES): O=C(NC1CC1)c1nc2cccnn2c1-c1cc(F)c(Cl)c(F)c1
InChIKey: GYZISZRYVGZYRR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays: The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PDE4A1, PDE4B3, PDE4C1, and PDE4D3 enzyme activity by compounds in vitro. The PDE4A1, PDE4B3, PDE4C1, and PDE4D3 assays are run in parallel using identical parameters, except for the concentration of enzyme (80 pM PDE4A3, 40 pM PDE4B3, 40 pM PDE4C1 and 10 pM PDE4D). The assays are performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE4A3, PDE4B1, PDE4C1, and PDE4D to convert ¿20% of substrate (1 μM cAMP consisting of 20 nM 3H-cAMP+980 uM cold cAMP) and a range of inhibitors. Reactions are incubated for 30 min at 25° C. The addition of 20 uL of 8 mg/ml yitrium silicate SPA beads (Perkin Elmer) stops the reaction. The plates are sealed (TopSeal, Perkin Elmer) and the beads are allowed to settle for 8 hrs, after which they are read on the Trilux Microbeta overnight.
Measurement: IC50 = 4.69 nM (pChEMBL 8.329999923706055)
Descriptors: MW 348.74, ALogP 3.22, HBA 4, HBD 1, PSA 59.29, QED 0.74
Compound (SMILES): CC(=O)N[C@H]1[C@H](OCCCn2cc(CN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c3ccc(-c4ccccc4)cc3)nn2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: WLPRWJCCGMDGLQ-HATSJDEBSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human ADAMTS-4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 675.76, ALogP 0.6, HBA 12, HBD 5, PSA 213.64, QED 0.14
Compound (SMILES): CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](c5ccccc5)C[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
InChIKey: CSUJNCWYQQOYLV-YBRBFLOUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 532.66, ALogP 6.36, HBA 5, HBD 1, PSA 62.24, QED 0.35
Compound (SMILES): CNC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(F)cc1
InChIKey: RHRXYONVIDXPEC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by spectrofluorimetric analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 347.85, ALogP 4.13, HBA 2, HBD 1, PSA 27.63, QED 0.83
Compound (SMILES): CCCCOc1ccc(C2=NN(C(N)=S)C(c3ccccc3)C2)cc1
InChIKey: XLRIFEVENZWILX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in insect cells using kynuramine as substrate incubated for 20 mins by Amplex Red reagent based fluorometric method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 353.49, ALogP 4.26, HBA 3, HBD 1, PSA 50.85, QED 0.62
Compound (SMILES): O=C(N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@H](S)Cc1ccccc1
InChIKey: RIWRWPXUDHZKIO-JSXRDJHFSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Binding affinity to rat kidney neutral endopeptidase
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 438.55, ALogP 2.78, HBA 4, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC
InChIKey: VZUMPWZEUMSXEV-NOZQJVKLSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Competitive binding affinity to full length wild type MLL (unknown origin)
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1978.24
Compound (SMILES): O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)c1cccc(C(=O)NCCC[C@@H](NS(=O)(=O)c2ccc(OCc3cc(Br)cc(Br)c3)cc2)C(=O)NO)c1
InChIKey: LJOOWNHZCTUDSG-XRSDMRJBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant ADAM17 (unknown origin) using PepDAB13 as substrate preincubated with enzyme for 45 mins followed by substrate addition and measured for 6 hrs by fluorometric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1232.62
Compound (SMILES): CN(C)c1ccc2nc(/C=C/C=C/C=C(C#N)C#N)sc2c1
InChIKey: LSDKOPMEZMBWQB-BDWKERMESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) aggregates assessed as dissociation constant
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 306.39, ALogP 3.91, HBA 5, HBD 0, PSA 63.71, QED 0.63
Compound (SMILES): CC(=O)N1C(C)=C(C(=O)Nc2ccc3[nH]ncc3c2)Cn2nnnc21
InChIKey: YWDUTHOOFLHZIO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 338.33, ALogP 0.83, HBA 7, HBD 2, PSA 121.69, QED 0.71