lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N)c2nc3c(ccc4ccccc43)nc2n1
InChIKey: DHGUFUVSUAYZAH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of recombinant human His-tagged PRMT3 expressed in Escherichia coli BL21 (DE3) using biotin-labeled SMD1 as substrate incubated for 10 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 55700 nM (pChEMBL 4.25)
Descriptors: MW 262.28, ALogP 1.89, HBA 6, HBD 2, PSA 103.6, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: JYGHIHQUUSIMSX-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.51, ALogP 3.06, HBA 6, HBD 3, PSA 103.01, QED 0.53
Compound (SMILES): C#CCN1CCC(O)CC1
InChIKey: CEUZTHSDJADUSJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 139.2, ALogP 0.08, HBA 2, HBD 1, PSA 23.47, QED 0.52
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(C[C@@H](O)COc3cc(Cl)c4oc(=O)cc(C)c4c3)CC2)cc1
InChIKey: FKEPVYCCTGOOTM-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 535.04, ALogP 4.99, HBA 7, HBD 1, PSA 75.38, QED 0.32
Compound (SMILES): CCN(C)C(=O)OCC1CCCN(C2Cc3ccccc3C2)C1
InChIKey: JTNNREFXLZRASL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.45, ALogP 2.95, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): Cc1c(C(=O)/C=C/Nc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIKey: VJMMUYLWFOHBSY-ZHACJKMWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 412.5, ALogP 3.31, HBA 7, HBD 2, PSA 106.56, QED 0.39
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)N/N=C/c2ccco2)cc1
InChIKey: LWCWWDARQBRUKC-LGJNPRDNSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged human recombinant full length PI3Kbeta co-expressed with human recombinant full length P85alpha in baculovirus infected Sf21 cells using PIP2 peptide as substrate incubated for 1 hr in presence ATP by ADP-Glo Kinase Assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 488.53, ALogP 3.66, HBA 9, HBD 3, PSA 144.46, QED 0.28
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(C3CC3)cn2)cn1
InChIKey: RMLMGTBZCLAAPL-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 351.41, ALogP 1.76, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): CCOC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(C)C
InChIKey: RULYTWZQUBQYFX-NQTIFDCTSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Binding affinity to human recombinant Nav1.6 C-terminal domain expressed in Escherichia coli BL21 assessed as dissociation constant by SPR analysis
Measurement: Kd = 67340 nM (pChEMBL 4.170000076293945)
Descriptors: MW 702.93, ALogP 4.04, HBA 8, HBD 3, PSA 160.21, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: KRFXHZLZCMFNEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 165.2 nM (pChEMBL 6.78000020980835)
Descriptors: MW 422.94, ALogP 1.43, HBA 5, HBD 2, PSA 95.74, QED 0.73
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)OC2
InChIKey: HLCZIGFLGPKWJH-YIXHJXPBSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 expressed in Escherichia coli assessed as apparent inhibition constant using NAD as substrate by fluorescence assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 463.45, ALogP 5.31, HBA 5, HBD 2, PSA 84.86, QED 0.43
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4Cl)cc3)ccnc2cc1OCCCCCCC(=O)NO
InChIKey: VKGGJVJUQLQSLO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 41.23 nM (pChEMBL 7.380000114440918)
Descriptors: MW 647.05, ALogP 8.19, HBA 7, HBD 4, PSA 131.04, QED 0.07
Compound (SMILES): C#CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NCCc1ccccc1)c1cccs1
InChIKey: QPLSTCRVOIXXRB-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.96, ALogP 4.48, HBA 4, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): CC(C#Cc1cncc(C(=O)NCc2ccccc2C(F)(F)F)c1)N(O)C(N)=O
InChIKey: JGLACJKHPSFQGX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.36, ALogP 2.54, HBA 4, HBD 3, PSA 108.55, QED 0.41
Compound (SMILES): CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O
InChIKey: SAZVRXTVWZAHBI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 475.59, ALogP 3.38, HBA 7, HBD 3, PSA 97.28, QED 0.39
Compound (SMILES): O=C(Cn1c(CCNS(=O)(=O)c2ccccc2)nc2ccccc21)Nc1ccc2c(c1)CCC2
InChIKey: HJPTWQSPMIUUCE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK293 cells assessed as reduction in MDP-induced NF-kappaB activation preincubated for 1 hr followed by MDP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 474.59, ALogP 3.68, HBA 5, HBD 2, PSA 93.09, QED 0.41
Compound (SMILES): CN1CCN(c2nc3ncc(C(F)(F)F)cc3n3cnnc23)CC1
InChIKey: QYLPXOBUJFBVNW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 337.31, ALogP 1.44, HBA 7, HBD 0, PSA 62.45, QED 0.67
Compound (SMILES): CCCCCCn1nc(CCc2c[nH]c3ccc(OC)cc23)oc1=O
InChIKey: GCAOWOJBFYEKNX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 343.43, ALogP 3.69, HBA 5, HBD 1, PSA 73.05, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(F)c3)CC2)nc1-c1ccc(OC)c(OC)c1
InChIKey: JJLWDJAUAHXDSQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholineiodide 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 = 176.5 nM (pChEMBL 6.75)
Descriptors: MW 559.62, ALogP 2.88, HBA 10, HBD 1, PSA 137.18, QED 0.32
Compound (SMILES): Cc1cnn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)nc2c1
InChIKey: ONRKNSNGPVHLCY-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 395.34, ALogP 1.98, HBA 7, HBD 1, PSA 90.52, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cccc(-n2cc(Cn3cc(F)c(=O)[nH]c3=O)nn2)c1
InChIKey: WTXXRWMSPYJIAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 105.3 nM (pChEMBL 6.980000019073486)
Descriptors: MW 366.33, ALogP -1.05, HBA 8, HBD 2, PSA 145.73, QED 0.6
Compound (SMILES): O=C(CCN1CCCc2ccccc21)N1CCCC(O)C1
InChIKey: ZJCVMKKAPWXWHV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 288.39, ALogP 1.81, HBA 3, HBD 1, PSA 43.78, QED 0.92
Compound (SMILES): Cc1ccc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)cc23)cc1C(=O)O
InChIKey: UPVUGQPVGJHADN-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 465.55, ALogP 5.97, HBA 3, HBD 2, PSA 86.29, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(C)cc4n3)C2)cc1
InChIKey: SOLCFLIAEVHGHM-HXUWFJFHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 415.5, ALogP 3.78, HBA 5, HBD 2, PSA 87.22, QED 0.62
Compound (SMILES): N#CCCn1nc(-c2ccc(-c3ccccc3)cc2)oc1=S
InChIKey: JVDKPEIWDCHHAV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat brain mitochondrial MAO-B using [14C]-PEA as substrate by radioassay method
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 307.38, ALogP 4.45, HBA 5, HBD 0, PSA 54.75, QED 0.67
Compound (SMILES): Cc1cccc(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c1
InChIKey: NERBFWPZZNGFFV-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) expressed in in human U2OS cells assessed as reduction in monomethylated p53 levels incubated for 24 hrs by immunofluorescence assay
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 535.74, ALogP 5.11, HBA 5, HBD 1, PSA 62.61, QED 0.37
Compound (SMILES): CN1CCC[C@H]1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl
InChIKey: ZNBIDBZCIOXZIT-QUUZBISYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.61, ALogP 5.99, HBA 4, HBD 2, PSA 52.93, QED 0.37
Compound (SMILES): COc1ccc(OCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: XIECWMOPTHOIKC-VGSCBBJJSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 636.73, ALogP 2, HBA 14, HBD 4, PSA 210.24, QED 0.15
Compound (SMILES): CCCN(C)C(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)OC3=O)nc1N[C@H](CO)c1ccccc1
InChIKey: XGMSLFYWPZACRT-JOCHJYFZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 489.58, ALogP 4.25, HBA 8, HBD 3, PSA 116.68, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)sc2c1
InChIKey: AAWYAFMPUFDEST-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 383.26, ALogP 4.45, HBA 4, HBD 3, PSA 86.88, QED 0.62
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CCN)C(=O)NCc1ccccc1)c1sccc1C
InChIKey: KFCRYPYOVFYCOT-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 467.7, ALogP 5.21, HBA 5, HBD 2, PSA 58.36, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)C1(c2ccccc2)CC1)C(=O)NC1(C#N)CC1
InChIKey: AGYVVSFEHFJIEI-INIZCTEOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 339.44, ALogP 2.42, HBA 3, HBD 2, PSA 81.99, QED 0.8
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2ccc(F)cc2)CC1
InChIKey: ATPPLJJWYWCGHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 460.58, ALogP 2.62, HBA 4, HBD 0, PSA 64.17, QED 0.69
Compound (SMILES): O=C(Nc1noc2ccccc12)N1C[C@@H]2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: NRYDRXBZNCFHII-SFTDATJTSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 2267 nM (pChEMBL 5.639999866485596)
Descriptors: MW 503, ALogP 6.26, HBA 5, HBD 1, PSA 70.84, QED 0.35
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCNCC1)c1cc([N+](=O)[O-])ccc1F
InChIKey: ZILKTDJCFGYUHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR L858R 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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 598.01, ALogP 5.14, HBA 9, HBD 3, PSA 134.55, QED 0.13
Compound (SMILES): C/C(=N\NC(N)=O)c1nnn(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1C
InChIKey: ZQEHZAHAGRPBGR-GIJQJNRQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by colorimetric analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 420.48, ALogP 1.23, HBA 9, HBD 3, PSA 157.25, QED 0.4
Compound (SMILES): CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3-c3ccc(F)cc3)ccn2)ccn1
InChIKey: HJQWPLBBUAVDBM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of TGF-beta type 1 receptor in mouse NIH3T3 cells expressing Luc-Smad 2/3 measured after 24 hrs incubation by cell based Bright-Glo Luciferase assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 445.5, ALogP 5.58, HBA 7, HBD 2, PSA 85.09, QED 0.39
Compound (SMILES): COc1cc2c(cc1O)CCC(C)(CC(=O)NCCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: MOMFQUPSTUUCIS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5.33 nM (pChEMBL 8.270000457763672)
Descriptors: MW 559.75, ALogP 6.87, HBA 6, HBD 3, PSA 92.71, QED 0.2
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(c2ccnc3ccc(F)cc23)CC1
InChIKey: GWKPHIATJBPVLJ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 445.42, ALogP 4.74, HBA 3, HBD 1, PSA 62.3, QED 0.46
Compound (SMILES): COc1cc(-c2cnn3cc(OC)c([C@H]4COC(C)(C)C4)nc23)ccn1
InChIKey: PETJVBHONPBYQW-CYBMUJFWSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGLPLFVQRTVART substrate in presence of [gamma33P] ATP measured after 20 min
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 354.41, ALogP 3.09, HBA 7, HBD 0, PSA 70.77, QED 0.72
Compound (SMILES): CCC(=O)N(CCN1CCC(Cc2ccccc2)CC1)Cc1ccccc1
InChIKey: FLPYPLOUBUDQFA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphin from human mu opioid receptor expressed in CHO cell membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 364.53, ALogP 4.38, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC23CCC3)n1
InChIKey: QSLRLRWDYRBXAF-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured after 60 mins by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.49, ALogP 2.44, HBA 9, HBD 1, PSA 102.52, QED 0.76
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(N)cn3)oc12
InChIKey: HOIMGSMLKYBLLG-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 378.38, ALogP 3.62, HBA 7, HBD 1, PSA 96.81, QED 0.54
Compound (SMILES): CCC(=O)N(CCN1CCC(Cc2ccc(C)cc2)CC1)c1ccc(F)cc1
InChIKey: QHCCAGACKHOPDG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphin from human mu opioid receptor expressed in CHO cell membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 382.52, ALogP 4.83, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): CCC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CC(N)=O)C(N)=O
InChIKey: BBWQAECBEWIJLD-HRKOECRMSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I-Tyr9]-U-II from human U-IIR expressed in HEK293-A cells incubated for 30 mins by gamma counting based competition radioligand binding assay
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 880.02, ALogP 0.03, HBA 10, HBD 12, PSA 335.53, QED 0.04
Compound (SMILES): COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)(F)CO
InChIKey: FAPHIOPFHPLRGC-QUGAMOGWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human ductal carcinoma breast cell line. MCF-7 cells were revived directly from a cryovial (approx 5×106 cells) in Assay Medium (phenol red free Dulbecco's Modified Eagle's medium (DMEM); Sigma D5921) containing 2 mM L-Glutamine and 5% (v/v) Charcoal/Dextran treated foetal calf serum. Cells were syringed once using a sterile 18G×1.5 inch (1.2×40 mm) broad gauge needle and cell density was measured using a Coulter Counter (Beckman). Cells were further diluted in Assay Medium to a density of 3.75×104 cells per mL and 40 μL per well added to transparent bottomed, black, tissue culture-treated 384 well plates (Costar, No. 3712) using a Thermo Scientific Matrix WellMate or Thermo Multidrop. Following cell seeding, plates were incubated overnight at 37° C., 5% CO2 (Liconic carousel incubator). Test data was generated using the LabCyte Echo model 555 compound reformatter which is part of an automated workcell (Integrated Echo 2 workcell). Compound stock solutions (10 mM) of the test compounds were used to generate a 384 well compound dosing plate (Labcyte P-05525-CV1). 40 μL of each of the 10 mM compound stock solutions was dispensed into the first quadrant well and then 1:100 step-wise serial dilutions in DMSO were performed using a Hydra II (MATRIX UK) liquid handling unit to give 40 μL of diluted compound into quadrant wells 2 (0.1 mM), 3 (1 μM) and 4 (0.01 μM), respectively. 40 μL of DMSO added to wells in row P on the source plate allowed for DMSO normalisation across the dose range. To dose the control wells 40 μL of DMSO was added to row O1 and 40 μL of 100 μM fulvestrant in DMSO was added to row O3 on the compound source plate.
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 517.6, ALogP 3.99, HBA 6, HBD 3, PSA 76.65, QED 0.38
Compound (SMILES): CCN(C)C(=O)OCC1CCCN(Cc2ccccc2)C1
InChIKey: QTKJESXVOYSUBT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 96600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 290.41, ALogP 2.99, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C(C)C
InChIKey: WHRUIISQCORGKK-KOLCDFICSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 (1 to 547 residues) expressed in HEK293F cells using 2 uM AMP as substrate by rapidfire mass spectrometry assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 286.33, ALogP 1.59, HBA 4, HBD 2, PSA 91.5, QED 0.9
Compound (SMILES): CC(C)Oc1cc(NS(=O)(=O)C(C)C)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIKey: RRNARHMPEAENRG-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK293 cells coexpressing NFkappaB-SEAP reporter measured after 7 to 9 hrs by HEKBIue reporter assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 509.68, ALogP 4.34, HBA 7, HBD 3, PSA 109.58, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)OC1CCCN(Cc2ccccc2)C1
InChIKey: ZTJATLWGHDUVIF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.4, ALogP 3.9, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccc6F)cncc5[nH]4)c3c2)c1
InChIKey: FCSVCHFQWPJARJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.53, ALogP 5.96, HBA 5, HBD 3, PSA 112.24, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC(F)C4CCOC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: WDBRUQOPGZVNLG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 1056 nM (pChEMBL 5.980000019073486)
Descriptors: MW 656.71, ALogP 4.89, HBA 8, HBD 2, PSA 137.4, QED 0.24
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3ncccn3c2=O)cc1F
InChIKey: PXOFHFBTTRFZBQ-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 329.34, ALogP 1.22, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2cc(Cl)ccc2Cl)n1
InChIKey: XOHYLGURIBTWKB-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.31, ALogP 3.53, HBA 5, HBD 1, PSA 86.09, QED 0.74
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cn[nH]c3CC(C)(C)CO)c(Cl)cn2)C1
InChIKey: YJEYKYGHJYFILG-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay (High ATP Concentration): Activity of CDK9 was determined in-vitro using a mobility shift assay on a Caliper LC3000 reader (Caliper/PerkinElmer), which measures fluorescence of a phosphorylated and unphosphorylated fluorescent peptide substrate and calculates a ratiometric value to determine percent turnover. Phosphorylation of the peptide in the presence and absence of the compound of interest was determined. Enzyme/substrate/adenosine triphosphate (ATP) mix (1.5 nM CDK9/CycT1, 5 mM ATP, 1.5 μM CDK9 peptide substrate (FITC-X-GSRTPMY-NH2 (X: epsilon aminocaproic acid)), 50 mM HEPES (pH7.2), 1 mM dithiothreitol, 0.01% tween 20, 50 μg/mL bovine serum albumin, (final assay concentration)) (5 μl) was preincubated with 2 μl of compound for 15 minutes at 25° C. Reactions were initiated with 5 μl of 24 mM MgCl2 (10 mM final assay concentration) in buffer (50 mM HEPES (pH7.2), 1 mM dithiothreitol, 0.01% tween 20, 50 μg/mL bovine serum albumin, (final assay concentration) and incubated at 25° C. for 90 minutes and reactions were stopped by addition of 5 μl of Stop mix consisting of 65 mM HEPES (pH7.2), 35.5 mM EDTA, 0.227% Coatin Reagent 3 (Caliper/PerkinElmer), and 0.003% Tween. Phosphorylated and unphosphorylated substrate was detected by a Caliper LC3000 reader (Caliper/PerkinElmer) in the presence of separation buffer consisting of 100 mM HEPES (pH7.2), 15.8 mM EDTA, 0.1% Coatin Reagent 3 (Caliper/PerkinElmer), 0.015% Brij-35, 5% DMSO, and 5.6 mM MgCl2.
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 447.97, ALogP 3.32, HBA 5, HBD 4, PSA 120, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(NC(=O)NCCCC(=O)O)cc2-c2ccccc2)cc1
InChIKey: FHQBHARYDMXNIS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based enzyme immunoassay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.49, ALogP 2.17, HBA 6, HBD 4, PSA 156.41, QED 0.39
Compound (SMILES): CCC(O)c1cc(Oc2c(Cl)cc(NC(=O)c3noc(=O)[nH]3)cc2Cl)n[nH]c1=O
InChIKey: QFRAWAJEANATRE-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid Hormone Receptor Agonist Screening: LanthaScreen TR-FRET Thyroid Receptor alpha Coactivator Assay kit (ThermoFisher) and LanthaScreen TR-FRET Thyroid Receptor beta Coactivator Assay kit (ThermoFisher) were used for agonist compound screening. Compounds in DMSO were diluted using ECHO Liquid Handler (Labcyte Inc.) into 384 plates in 10-point 3-fold series in duplicate (5 micro M final top concentration). Buffer C (ThermoFisher) was added to each well before the 4× mixture of fluorescein-SCR2-2 coactivator (200 nM final concentration), Terbium-labeled anti-GST antibody (2 nM final concentration), and TR alpha-LBD (0.4 nM final concentration) or TR beta-LBD (1.0 nM final concentration) was added. After 2 hour incubation at room temperature in dark, the TR-FRET signal was measured on an EnVision plate reader (PerkinElmer) with excitation at 340 nm and dual emission readout at 495 and 520 nm with the delay time of 100 micro second and the integration time of 200 micro second. The ratio of emission signal at 520 and at 495 was used to calculate EC50 using GraphPad Prism (GraphPad Software). In every batch of compound screening, T3 (L-3,3′,5-Triiodothyronine sodium salt, >95%) (Calbiochem) was used as reference compound. The EC50 of T3 measured were within 3-fold of the reference value provided by the assay kit manufacturer (ThermoFisher Scientific). The Z′ factors measured in every batch of screening using T3 as high percent effect (HPE) control and 0.5% DMSO as zero percent effect (ZPE) control were in the range of 0.5 to 0.8. Compounds' THR-beta selectivity values are derived from T3-selectivity normalized data.
Measurement: EC50 = 1546 nM (pChEMBL 5.809999942779541)
Descriptors: MW 442.22, ALogP 2.24, HBA 8, HBD 4, PSA 163.2, QED 0.45
Compound (SMILES): CN(C)C(=O)CN1Cc2cnn(C)c2Nc2ccccc21
InChIKey: VAJABWIHKALUIB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from wild type TSPO (unknown origin) expressed in human HEK293T cells assessed as inhibitory constant incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 1.57, HBA 5, HBD 1, PSA 53.4, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)NO)c(-c2ccccc2)c1
InChIKey: ZJBGOBTZSDPHRB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-LGK(Ac)-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.26, ALogP 2.78, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): COc1ccc2cc(C(=O)Nc3cc[n+](Cc4ccc(F)cc4)cc3)ccc2c1.[Cl-]
InChIKey: CUFONMMJIRLBOZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 387.43, ALogP 4.58, HBA 2, HBD 1, PSA 42.21, QED 0.51
Compound (SMILES): O=S(=O)(CF)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: WDWVBDVZSOLQEF-NSHDSACASA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.45, ALogP 3.51, HBA 6, HBD 3, PSA 99.77, QED 0.51
Compound (SMILES): FC(F)(F)c1cnc(Nc2cnc3ccccc3c2)nc1NC1CC1
InChIKey: NZHAYLOASLDRJN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.33, ALogP 4.36, HBA 5, HBD 2, PSA 62.73, QED 0.74
Compound (SMILES): O=C(O)CSc1ncnc2cc(-c3cccs3)sc12
InChIKey: AWGWMRKFZPUBMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 308.41, ALogP 3.6, HBA 6, HBD 1, PSA 63.08, QED 0.59
Compound (SMILES): COc1ccc2nc(-c3ccc(Cl)cc3)cc(-c3nnc(SCC(=O)Nc4ccc(/C(C)=N\O)cc4)n3-c3ccccc3)c2c1
InChIKey: USVGKDWIRJLLJA-FFKGLWRNSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human SB-590885-resistant 451Lu cells assessed as reduction in STAT3 transcriptional activity measured after 12 hrs by Dual-luciferase reporter gene assay
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 635.15, ALogP 7.74, HBA 9, HBD 2, PSA 114.52, QED 0.07
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]2O)[C@@H](O)CO)[C@H](O)C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1OC(C(=O)[O-])=C[C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]2O)[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: UWTRQPMYWUMSLT-HHBAWIGLSA-H
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of factor 9a (unknown origin) binding to immobilized biotinylated oHG-11 by biolayer interferometry
Measurement: IC50 = 12940 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1330.13
Compound (SMILES): CCCCOC(=O)CC1c2cccc(C)c2S(=O)(=O)N1C(=O)c1ccccc1C(F)(F)F
InChIKey: MQVMJRJQIYAJJW-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 in HEK-Blue hNOD2 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with MDP for 20 hrs by Spectrophotometer method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 469.48, ALogP 4.63, HBA 5, HBD 0, PSA 80.75, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: OFSKSSOVVYHDGZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 275.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 534.34, ALogP 5.53, HBA 4, HBD 3, PSA 110.52, QED 0.39
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2cccc(CO)c2)c(O)c1
InChIKey: ULEDYNXNHWUZCC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki = 2494 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.34, ALogP 3.49, HBA 4, HBD 3, PSA 77.76, QED 0.64
Compound (SMILES): O=C(CCCCCCC(=O)Nc1n[nH]c2cc(-c3ccccc3Cl)ccc12)NO
InChIKey: GIDCZSYQAVQEPS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC2 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 414.89, ALogP 4.67, HBA 4, HBD 4, PSA 107.11, QED 0.23
Compound (SMILES): CNc1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1
InChIKey: IEIIPRVOFGOFPA-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 527.67, ALogP 6.77, HBA 6, HBD 3, PSA 79.46, QED 0.2
Compound (SMILES): CC1NCCC1c1cc2c(Nc3cc4ncsc4cc3F)ccnc2s1
InChIKey: KPFJMLDQYCJIIT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: TR-FRET Assay: All data was collected using a standard TR-FRET screening assay: LanthaScreen Tracer 199 at 50 nM, Eu-anti-His Antibody at 2 nM, 5 nM RIPK2 enzyme, and 1× Kinase Reaction Buffer. There was a 1 hour incubation prior to read. TR-FRET signal of the interaction (340Ex/665Em/615Em) was read at room temperature with standard setting. Background was subtracted of wells containing no enzyme. Percent inhibition was based on uninhibited controls log (inhibitor) vs. response. Variable slope equation was used with no constraints: Log Y=Bottom+(Top−Bottom)/(1+10{circumflex over ( )}((Log IC50−X)*Hill Slope)).Analytical Instrumentation:NMR: Bruker UltraShield-300 or Bruker Ascend-400 spectrometers.LCMS: Shimadzu LCMS-2020 or Agilent technologies 1260 Infinity-6120 Quadrupole LC/MS.Purification:TLC plates: Thin-layer chromatography with E. Merck silica gel 60 F254 pre-coated plates (0.25 mm).Flash chromatography: Agela Technologies CHEETAH-MP200 CH16200 2T-A0099 or Biotage Isolera ISO-PSV ISPS 1832112.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 384.51, ALogP 5.25, HBA 6, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OCC(C)(C)O
InChIKey: YWDRXTGAHCQDDT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 kinase domain (unknown origin)
Measurement: IC50 = 52.9 nM (pChEMBL 7.28000020980835)
Descriptors: MW 611.61, ALogP 6.51, HBA 9, HBD 3, PSA 131.48, QED 0.17
Compound (SMILES): CC(O)c1nccn1Cc1ccc(Cl)cc1
InChIKey: VQCIPCWNZCSMOF-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 (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.7, ALogP 2.64, HBA 3, HBD 1, PSA 38.05, QED 0.89
Compound (SMILES): CCn1ncc(-c2nc3c(-c4ccc5c(c4)[C@](C)(CC4CC4)C(=O)N5)ncnc3n2C)c1C
InChIKey: VXSDLKJLZQRLMC-VWLOTQADSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-induced AKT phosphorylation at Ser473 residue preincubated for 20 mins followed by anti-IgM stimulation for 30 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 441.54, ALogP 4.23, HBA 7, HBD 1, PSA 90.52, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)Nc2ccccc2O)CC1.Cl
InChIKey: QQPJLIYBBAYIHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.49, ALogP 3.33, HBA 5, HBD 2, PSA 65.04, QED 0.54
Compound (SMILES): O=C(O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: RIKIRZNHNNUOQE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as CRE-driven luciferase reporter incubated for 5.5 hrs and measured by Steady Glow reagent based luminescence assay
Measurement: EC50 = 6052 nM (pChEMBL 5.21999979019165)
Descriptors: MW 455.47, ALogP 4.95, HBA 6, HBD 1, PSA 96.11, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCCO2
InChIKey: BQBJBDVNSVUPFX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.53, ALogP 4.84, HBA 5, HBD 2, PSA 59.59, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4Cl)oc3c2)cc1
InChIKey: NVHVRYUFNCFLGC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 5 uM measured after 72 hrs by SRB assay (Rvb = 6 +/- 0.2 nM)
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 517.99, ALogP 7.67, HBA 6, HBD 1, PSA 77.77, QED 0.18
Compound (SMILES): O=C1NC(=O)/C(=C/C(c2ccccc2)c2ccc(-c3ccc4cccc(F)c4c3)[nH]c2=O)O1
InChIKey: FVLCNRKDDHBJBW-UCQKPKSFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 440.43, ALogP 4.62, HBA 4, HBD 2, PSA 88.26, QED 0.45
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)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(=O)N[C@@H](CSC1CC(=O)N(CCCC(=O)NC2CCCCCCC2)C1=O)C(N)=O
InChIKey: INAHJMKFQCZHSW-QAPZYRSVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 1777.14
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(F)ccc4n3)C2)cc1
InChIKey: MJOVPABKFQFAHK-YEFOHOTDSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 462.53, ALogP 3.15, HBA 6, HBD 2, PSA 90.46, QED 0.52
Compound (SMILES): COc1cccc(CC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)c1
InChIKey: OPWNVYPWPMIBGP-HFRGRHLUSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: [35S] GTPgammaS Binding Assays: Compounds were loaded in a 384 Falcon v-bottom plate (0.5 ul/well in a 11 point, 3-fold dilution). Membranes prepared from S1P1/CHO cells or EDG3-Gal5-bla HEK293T cells (EDG3 equivalent S1P3) were added to the compound plate (40 ul/well, final protein 3 ug/well) with MULTIDROP. [35S] GTP (1250 Ci/mmol, Perkin Elmer) was diluted in assay buffer: 20 mM HEPES, pH7.5, 10 mM MgCl2, 150 mM NaCl, 1 mM EGTA (ethylene glycol tetraacetic acid), 1 mM DTT (Dithiothreitol), 10 uM GDP, 0.1% fatty acid free BSA, and 10 ug/ml Saponin to 0.4 nM. 40 ul of the [35S] GTP solution was added to the compound plate with a final concentration of 0.2 nM. The reaction was kept at room temperature for 45 min. At the end of incubation, all the mixtures in the compound plate were transferred to Millipore 384-well FB filter plates via the VELOCITY11 Vprep liquid handler. The filter plate was washed with water 4 times by using the manifold Embla plate washer and dried at 60° C. for 45 min. MicroScint 20 scintillation fluid (30 ul) was added to each well for counting on the Packard TOPCOUNT. EC50 is defined as the agonist concentration that corresponds to 50% of the Ymax (maximal response) obtained for each individual compound tested.
Measurement: EC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 459.52, ALogP 4.51, HBA 4, HBD 3, PSA 102.01, QED 0.5
Compound (SMILES): CC[C@](C(=O)OC)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: RHQPXBHOFIZXKG-HXUWFJFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 420.92, ALogP 3.99, HBA 5, HBD 1, PSA 77.4, QED 0.61
Compound (SMILES): O=C1CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIKey: ATJQTZNXNHGWDW-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 472.47, ALogP 3.22, HBA 6, HBD 3, PSA 103.01, QED 0.54
Compound (SMILES): C#CCN1CCC(OC(=O)Nc2ccc(C(C)C)cc2)CC1
InChIKey: LJYBWYFQBIECKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.4, ALogP 3.46, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(F)(F)F)s2)ccc1O
InChIKey: OVZPTQXGZKJHGH-XBXARRHUSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human CK2alpha (1 to 336 residues) expressed in Escherichia coli BL21 (DE3) using RRADDSDDDD as substrate incubated for 10 mins in presence of [gamma-33P]-ATP by scintillation counting assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 370.31, ALogP 2.82, HBA 7, HBD 2, PSA 108.13, QED 0.63