lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)[C@H]1C
InChIKey: HNKLUXSZXIDIAN-RYUDHWBXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in CD69 expression measured after 1 hr
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 458.44, ALogP 3.79, HBA 7, HBD 1, PSA 109.54, QED 0.63
Compound (SMILES): COCCNC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)c(C)n1
InChIKey: GYCMNQWPVCUOPZ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 444.54, ALogP 2.94, HBA 8, HBD 2, PSA 116.43, QED 0.54
Compound (SMILES): NC(=O)[C@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NC(=O)CN1C[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCC(=O)O)C[C@H](CCC(=O)O)NC(=O)CN(C(=O)Cc2ccc3c(c2)OCO3)C[C@H](CCC(=O)O)NC(=O)CN(C(=O)CCC2CCCCC2)C[C@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CSCCC1=O
InChIKey: ANZRNHPEVLXURS-BHFRBWONSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Binding affinity to NFKBIA (unknown origin)
Measurement: Kd = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1864.13
Compound (SMILES): COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(-c2ccncc2)n1
InChIKey: DDQFSNGVSUTALS-OXQOHEQNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 443.51, ALogP 3.8, HBA 7, HBD 0, PSA 101.23, QED 0.59
Compound (SMILES): C=CC[N+]1(C)CCc2cc(OC)c(OC)cc2C1.[Br-]
InChIKey: IRAIJZJSEWKVAR-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as inhibition of ACh-induced calcium mobilization measured up to 90 secs in presence of PNU-120596 by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.35, ALogP 2.39, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCN(C)CC1
InChIKey: HBBYOXWWUDCWQZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human KARPAS422 cells assessed as reduction in H3K27me3 level after 72 hrs by ELISA
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 492.45, ALogP 4.53, HBA 4, HBD 1, PSA 65.64, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: JUBMOVBFVJPSAO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 472.34, ALogP 4.6, HBA 6, HBD 3, PSA 105.24, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: OXZLRHPUSCOQNJ-YIPNQBBMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 847.78, ALogP 0.26, HBA 8, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)=O)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: HKCXUCQJGZDBKL-FSLXGGOMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki = 33130 nM (pChEMBL 4.480000019073486)
Descriptors: MW 590.85, ALogP 8.33, HBA 5, HBD 0, PSA 69.67, QED 0.32
Compound (SMILES): COc1cccc(CC2=N[C@@H](CCCCN3C[C@H](Cc4ccccc4)N(CCc4ccccc4)C3=S)CN2)c1
InChIKey: JKGHACQJEXDNDH-KYJUHHDHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Antagonist activity at mouse Gal4-fused DBD RORgamma LBD (Pro-261-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 540.78, ALogP 5.53, HBA 4, HBD 1, PSA 40.1, QED 0.23
Compound (SMILES): CC(C)c1ccc(CCN(C)C2CCN(c3nc(N)n[nH]3)CC2)cc1
InChIKey: MPDJFIUXYFJBJJ-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 342.49, ALogP 2.65, HBA 5, HBD 2, PSA 74.07, QED 0.84
Compound (SMILES): COc1cccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(=O)[nH]2)c1
InChIKey: ACMJTJLHQAQHCS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.34, ALogP 1.85, HBA 6, HBD 1, PSA 81.39, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccn[nH]4)cc3n2)C[C@H](C)O1
InChIKey: CCDCSUFMDNCKDI-BETUJISGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 400.51, ALogP 2.53, HBA 8, HBD 1, PSA 79.4, QED 0.72
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cc(OC)c(OC)cc2O)c1
InChIKey: CANJBMPYVDHPTB-BQYQJAHWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in baculovirus-infected insect cells using Luciferin-H as substrate in presence of NADPH by P450-Glo luminescence assay
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCNC2)cc1F
InChIKey: MVPGAQAVEBEWIU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as inhibition of dealkylation
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.92, ALogP 3.15, HBA 6, HBD 3, PSA 83.12, QED 0.66
Compound (SMILES): COc1cc(CCNC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: WXMYXQYBHNGGNH-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of ALK IR Anaplastic Lymphoma Kinase Activity: To measure the activity of the N2-(2-methoxyphenyl)pyrimidine derivative represented by formula 1 of the present invention to inhibit anaplastic lymphoma kinase (ALK) activity at enzyme level, the following experiment was performed by the same manner as described in experimental example 1 except that IR (Insulin Receptor) protein was used instead of ALK WT protein.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 518.04, ALogP 4.4, HBA 8, HBD 3, PSA 122.31, QED 0.25
Compound (SMILES): C#Cc1ccc(COC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)[C@@H]2OC(=O)[C@H]2CCCCCC)NC(=O)OCc2ccccc2)cc1
InChIKey: CZZYOGBTHVQTHS-NFRMDYDPSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Z-Leu-Leu-Glu-AMC substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 647.77, ALogP 4.31, HBA 8, HBD 3, PSA 149.13, QED 0.09
Compound (SMILES): COc1ccccc1CC[N+](C)(C)C.O=C[O-]
InChIKey: UHMBDZSMHCKFEB-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M3 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 194.3, ALogP 1.94, HBA 1, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): COc1ccc(OC)c(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)c1
InChIKey: TXHGXJGNQUMSBD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate by spectrophotometric method
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 367.43, ALogP 3.44, HBA 7, HBD 3, PSA 112.07, QED 0.51
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OCc3ccc(Br)cc3Br)ccc12
InChIKey: PSULIFZEDNVGKW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.1, ALogP 5.08, HBA 4, HBD 0, PSA 63.23, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)NCCOc1ccc2oc(=O)ccc2c1
InChIKey: TXVQNFKIVJJNQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 483.35, ALogP 5.58, HBA 5, HBD 2, PSA 80.57, QED 0.25
Compound (SMILES): O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)Nc1ccn2ncc(/C=N\O)c2c1
InChIKey: HQCCZCGQNSJNDG-YSMPRRRNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 475.38, ALogP 3.99, HBA 7, HBD 2, PSA 85.47, QED 0.31
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc2cn(CC(N)=O)nc12
InChIKey: MNDXGBSMZPXPFM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 410.84, ALogP 3.82, HBA 6, HBD 2, PSA 98.72, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIKey: UHHFDMJXDRDKSQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 345.3, ALogP 2.4, HBA 3, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCCCCOc2ccccc2CNC(=N)NC1=O
InChIKey: RCRWJVBZMIOSTK-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 = 9900 nM (pChEMBL 5)
Descriptors: MW 516.69, ALogP 3.47, HBA 5, HBD 7, PSA 154.46, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc1
InChIKey: RFXGRXMMURSVAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 411.4, ALogP 2.19, HBA 6, HBD 1, PSA 140.68, QED 0.4
Compound (SMILES): COc1cc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)ccn1
InChIKey: GZRWSOZXUNJKDO-VGSWGCGISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 408.51, ALogP 2.82, HBA 7, HBD 3, PSA 120.56, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(/C=N/O)cnn3c2)CC1
InChIKey: CAAIZYOGVIMUEU-KOEQRZSOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 423.52, ALogP 3.13, HBA 8, HBD 1, PSA 74.83, QED 0.25
Compound (SMILES): CSc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1
InChIKey: YJKLTUUIJIUZDP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 309.32, ALogP 4.14, HBA 4, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN[C@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: LWDJYEJRZVMWMH-BJLQDIEVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from DOR in Sprague-Dawley rat brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 396.36, ALogP 3.35, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CCN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4C)cc(C(F)(F)F)c2)CC1
InChIKey: QIYCVICASXFGFF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human His-tagged c-kit cytoplasmic domain (544 to 976 residues) expressed in baculovirus expression system using Ser/Thr 6 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.62, ALogP 5.01, HBA 6, HBD 1, PSA 64.6, QED 0.48
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc2ccccc12
InChIKey: OBVJYSIRBVCCNU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK-293 cell membranes after 30 mins by scintillation counting
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 480.03, ALogP 5.43, HBA 3, HBD 2, PSA 65.2, QED 0.35
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(=O)n(C)n2)C3=O)ccc2c1COC2=O
InChIKey: AEQJLXICIKRMCT-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 (unknown origin) in absence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.51, ALogP 1.31, HBA 8, HBD 1, PSA 104.97, QED 0.7
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)CCc2ccccc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: MHGNPCZGYOTMGN-OTUNNCPPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human mGlu2 receptor expressed in HEK cells assessed as reversal of DCG-4 inhibited forskolin-stimulated cAMP formation after 20 mins by HTRF assay
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 332.36, ALogP 0.24, HBA 4, HBD 4, PSA 129.72, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: MEKJTABNPYXUNE-AQJXLSMYSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1219.42
Compound (SMILES): O=C(CCCCCCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO
InChIKey: QMDGRZGTYIOOPD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG His tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus infected sf21 cells using RHKKAc as substrate in presence of ATP
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 342.4, ALogP 2.67, HBA 6, HBD 3, PSA 108.72, QED 0.31
Compound (SMILES): CCC(=O)Nc1cc(Nc2n[nH]c3ccccc23)ccc1N(C)CCN(C)C
InChIKey: UGNJEJYIEUAIFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.5, ALogP 3.65, HBA 5, HBD 3, PSA 76.29, QED 0.56
Compound (SMILES): O=C(C(=S)N1CCOCC1)c1cccc(Cl)c1
InChIKey: KAVRIXXAAAPKPP-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human HL60 cells assessed as reduction in cell viability in serine depleted medium after 5 days by presto blue assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.75, ALogP 2.18, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)S(=O)(=O)CC3)cc1
InChIKey: ZXADRTUZWSITDT-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.4, ALogP 2.14, HBA 5, HBD 2, PSA 88.4, QED 0.56
Compound (SMILES): CC(C)N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: BCUWRSBWUJESED-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 345.49, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Nc1nc(NCCCCCCNC(=O)c2ccc(-c3sc(N)c(C(=O)c4ccccc4)c3-c3cccc(C(F)(F)F)c3)cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: LBKWWLLQIVWELQ-VNXSDAFKSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 830.89, ALogP 5.65, HBA 14, HBD 7, PSA 223.76, QED 0.05
Compound (SMILES): C[N+](C)(C)CC#CCOC1=NOCC1.[I-]
InChIKey: XWEOIAMCTHLJJB-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human recombinant muscarinic M2 receptor co-expressed with Galphaqi5-HA in African green monkey COS7 cells assessed as IP accumulation after 2 hrs in presence of myo-[3H]inositol by liquid scintillation counting method
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 197.26, ALogP 0.45, HBA 3, HBD 0, PSA 30.82, QED 0.48
Compound (SMILES): O=S(=O)(Cc1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1)C1CC1
InChIKey: QEOPCZCCWMDUAX-OAQYLSRUSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 in human MDA1483 cells using C17-sphingosine as substrate assessed as reduction in C17-S1P formation preincubated for 30 mins with substrate measured after 15 mins by LC-MS analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 415.56, ALogP 3.3, HBA 5, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)N4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LCTZUJGQLQPULD-ZOROSQJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Human SGLT2 Inhibition Assay: Human sodium/glucose co-transporter type 2 (SGLT2; accession number P31639; GI:400337) was cloned into pIRESpuro2 vector for mammalian expression (construct: HA-SGLT2-pIRESpuro2). HEK293 cells were transfected with the human HA-SGLT2-pIRESpuro2 vector and the bulk stable cell line was selected in presence of 0.5 μg/mL of puromycin. Human HA-SGLT2 cells were maintained in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin. The HEK293 cells expressing the human HA-SGLT2 were seeded in 384 well plates (30,000 cells/well) in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin, then incubated overnight at 37 C, 5% CO2. Cells were then washed with uptake buffer (140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 5 mM Tris, 1 mg/mL bovine serum albumin (BSA), pH 7.3). Twenty microliters of uptake buffer with or without testing compounds were added to the cells. Then, 20 microliters of uptake buffer containing 14C-AMG (100 nCi) were added to the cells. The cell plates were incubated at 37° C., 5% CO2 for 1-2 hours. After washing the cells with uptake buffer, scintillation fluid was added (40 microliters/well) and 14C-AMG uptake was measured by counting radioactivity using a scintillation coulter (TopCoulter NXT; Packard Instruments).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 613.82, ALogP 2.42, HBA 8, HBD 4, PSA 122.57, QED 0.32
Compound (SMILES): CC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3nc(C)ccc23)c2ccc(F)c(O)c21
InChIKey: CIIHIZKWQHRFRR-BGUDKVOASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptorin human HeLa cells assessed as inhibition of TPA-induced collagenase promoter activity by luciferase reporter gene assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.43, ALogP 5.73, HBA 4, HBD 3, PSA 65.38, QED 0.46
Compound (SMILES): CC1(C)OCC(=O)Nc2cc(Nc3nc(NCC(F)(F)F)c4occc4n3)ccc21
InChIKey: IGRYEDIMNMEBBU-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ACVR1 (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.38, ALogP 4.14, HBA 7, HBD 3, PSA 101.31, QED 0.58
Compound (SMILES): CC(C)C(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: VTJHGMZHVOXJPG-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced MIP1beta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 569.56, ALogP 5.15, HBA 7, HBD 2, PSA 118.51, QED 0.32
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN(C)C)cc1)c1ccccc1
InChIKey: WNMAXXDDBQOLPI-DQSJHHFOSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of recombinant human GST-tagged VEGFR3 cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by FAM-labeled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 492.58, ALogP 5.26, HBA 6, HBD 2, PSA 75.6, QED 0.27
Compound (SMILES): Cc1ccc(CN2CCC(Nc3nc(Oc4c(C)cc(/C=C/C#N)cc4C)c4sccc4n3)CC2)cc1
InChIKey: UPOLOQZPGHKPJO-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 509.68, ALogP 7.02, HBA 7, HBD 1, PSA 74.07, QED 0.27
Compound (SMILES): CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1
InChIKey: VZAFGXCWAWRULT-UONOGXRCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of GSK3103956A from human BRD4 (1 to 477 residues) BD1 Y390A mutant incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.29, ALogP 2.44, HBA 5, HBD 1, PSA 50.16, QED 0.89
Compound (SMILES): COc1c(Br)c(Br)c(C[C@@H]2C[C@H]2C(=O)O)c(Br)c1OC
InChIKey: MLKYCVYECBSALL-NTSWFWBYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped-flow CO2 hydration method
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 472.95, ALogP 4.25, HBA 3, HBD 1, PSA 55.76, QED 0.65
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(Cc3cccc(CN(C)CC(C)C)c3)c(=O)n12
InChIKey: ULPOBFJXLIDZJG-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 515.69, ALogP 4.77, HBA 9, HBD 2, PSA 112.34, QED 0.33
Compound (SMILES): Cc1cccc2c(=O)[nH]c(CCC(=O)Nc3ccc(C(=O)Nc4cccc5cccnc45)cc3)nc12
InChIKey: VADYPHREEXKWAX-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of PARP3 (unknown origin)
Measurement: IC50 = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 477.52, ALogP 4.6, HBA 5, HBD 3, PSA 116.84, QED 0.33
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GCKALZNYTZTPLF-BESZUINWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 1153.32
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)OCCCCc2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: RLLRNUKWHGJIBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 488.44, ALogP 4.19, HBA 5, HBD 2, PSA 101.73, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIKey: FZFSMBKULNQDSU-LVWGJNHUSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 536.5 nM (pChEMBL 6.269999980926514)
Descriptors: MW 419.51, ALogP 2.91, HBA 4, HBD 1, PSA 92.83, QED 0.67
Compound (SMILES): Oc1cccc(C2C[C@H]3CC[C@H](C2)N3Cc2c(F)cccc2F)c1
InChIKey: XKWYPLMVLXFFCD-HZPDHXFCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPN from recombinant human delta opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.39, ALogP 4.58, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Cc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)ccc1O.[Na+]
InChIKey: ITGLACLFCZNNIB-UHFFFAOYSA-M
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor transfected in human 1321N1 cells assessed as inhibition of UDP-activated intracellular calcium mobilization preincubated for 30 mins followed by UDP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 424.43, ALogP 3.05, HBA 7, HBD 4, PSA 146.79, QED 0.22
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: QBOPLHQHJDUIPC-BQYQJAHWSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 606.56, ALogP 4.68, HBA 8, HBD 1, PSA 103.37, QED 0.41
Compound (SMILES): COc1ccc(-n2nc3c(=O)[nH]c(C)cn3c2=O)cc1
InChIKey: QVDMTQVZFIZXQK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2B expressed in CHO cell membranes assessed as inhibition of NECA-induced increase of cAMP accumulation preincubated for 10 mins followed by NECA addition measured after 10 mins by GloSensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.26, ALogP 0.49, HBA 6, HBD 1, PSA 81.39, QED 0.74
Compound (SMILES): CCC(CC)c1ccc(Cl)c2nc(Oc3c(C)cc(Cl)cc3Cl)n(C)c12
InChIKey: PGJZMNXFKLCOSC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes preincubated for 1 hr followed by compound washout for 2 hrs and subsequent addition of [125I]-CRF measured after 1 hr by liquid scintillation counting method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 411.76, ALogP 7.54, HBA 3, HBD 0, PSA 27.05, QED 0.43
Compound (SMILES): NC(=O)c1cccc(-c2ccc(OC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2F)c1
InChIKey: ZVKININMNUXUKG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 559.47, ALogP 5.59, HBA 5, HBD 2, PSA 87.9, QED 0.33
Compound (SMILES): CCc1cc2ccc1CCOC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(c1)CN(C)C(=O)[C@@H]2Nc1cccc(C(N)=O)c1
InChIKey: KZSYSYPLRUUKEU-MUUNZHRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of tissue factor/factor 7a activated human coagulation factor-10a using S2765 as substrate pretreated with substrate for 15 mins followed by enzyme and tissue factor/factor 7a addition measured for 60 mins
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 592.72, ALogP 4.45, HBA 7, HBD 3, PSA 147.9, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cc(Nc2nc(-c3ccccc3)nc3ccccc23)ccc1O
InChIKey: HUILBFJFGUWXGF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells assessed as enhancement of SN-38-induced cytotoxicity incubated for 72 hrs by MTT assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 358.36, ALogP 4.65, HBA 6, HBD 2, PSA 101.18, QED 0.31
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O
InChIKey: IVZKZONQVYTCKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human Carbonic anhydrase 12 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 402.5, ALogP 2.37, HBA 6, HBD 1, PSA 106.25, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIKey: SBTZWOUSCGFJJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 452.53, ALogP 3.14, HBA 5, HBD 1, PSA 98.93, QED 0.64
Compound (SMILES): CN(C)c1ccc(C(=O)N(CCCCCC(=O)NO)CC(=O)NCc2ccccc2)cc1
InChIKey: LLBWUNKGCADDKQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-Ac)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 440.54, ALogP 2.58, HBA 5, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): CC(C)(C)OC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: LKPFAXOZHJEKDP-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.53, ALogP 4.31, HBA 4, HBD 1, PSA 79.2, QED 0.64
Compound (SMILES): CCC[N+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54.[Br-]
InChIKey: ODEPLBNGMGYWQT-YRDDRJARSA-M
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 377.51, ALogP 3.02, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C)ccc2[Se][Se]c2ccc(C)cc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: PQLDISKCBJFIRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 4 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 78900 nM (pChEMBL 4.099999904632568)
Descriptors: MW 678.6
Compound (SMILES): O=C(NC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: FRCMFWOHRKPGFG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibition of human GAT3 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.29, ALogP 4.3, HBA 4, HBD 1, PSA 75.48, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cn1
InChIKey: KCSQENQJCUBRRC-MMTVBGGISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.57, ALogP 5.72, HBA 5, HBD 1, PSA 71.89, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc(N3CCCCC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: JNZKENWWCGIHDV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant AurKB after 4 hrs by ADP-Glo assay
Measurement: IC50 = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 432.53, ALogP 4.33, HBA 7, HBD 4, PSA 110.86, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CN(C=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: GFEBLWFWQAPHPF-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.53, ALogP 1.36, HBA 7, HBD 3, PSA 137.93, QED 0.25
Compound (SMILES): CCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: ALODLRYLTVWWDS-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 366.46, ALogP 3.59, HBA 4, HBD 0, PSA 49.85, QED 0.5
Compound (SMILES): O=C(O)C1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)OC1
InChIKey: IJJJIHLGDRRLBO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.46, ALogP 4.49, HBA 5, HBD 2, PSA 91.34, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccc(F)c(F)c2)cc1
InChIKey: IHZARDTVDRKTHM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type IDH1 (unknown origin) using isocitrate as substrate preincubated for 30 mins followed by substrate addition in presence of NADP+ measured up to 5 mins by resorufin-based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 476.49, ALogP 3.21, HBA 7, HBD 2, PSA 128.17, QED 0.44
Compound (SMILES): CCn1c(C(=O)Nc2cccc(COC)c2COc2ccc(OC[C@@H]3CCNC3)cc2)cc2sccc21
InChIKey: XTIUXFVWQDSKHY-HXUWFJFHSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of KDM1B (unknown origin)
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 519.67, ALogP 5.69, HBA 7, HBD 2, PSA 73.75, QED 0.27
Compound (SMILES): C[C@@H](O)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: HENNVFJIHLEGPO-QRWLVFNGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.46, ALogP 2.3, HBA 5, HBD 3, PSA 102.23, QED 0.38
Compound (SMILES): CC1(C)Oc2cc(-c3cccc(OC(F)(F)F)c3)ccc2-c2[nH]c(-c3c(F)cccc3Cl)nc21
InChIKey: XQCVSHDYVMNZRO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as decrease in IL1beta induced PGE2 release preincubated for 30 mins followed by IL-1beta addition after 16 to 20 hrs by HTRF method
Measurement: IC50 = 839.7 nM (pChEMBL 6.079999923706055)
Descriptors: MW 488.87, ALogP 7.73, HBA 3, HBD 1, PSA 47.14, QED 0.3
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: SYZDUUPRTIXLRT-MNDPQUGUSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 343.41, ALogP 1.34, HBA 4, HBD 1, PSA 92.83, QED 0.91
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)NCCc2cccc3[nH]ccc23)cc1)NO
InChIKey: DFVAUEUMTWHQIL-RMKNXTFCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 using Fluor-de-Lys as substrate after 60 mins by spectrofluorimetric analysis
Measurement: IC50 = 8.32 nM (pChEMBL 8.079999923706055)
Descriptors: MW 385.45, ALogP 2.21, HBA 4, HBD 4, PSA 111.29, QED 0.28
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C/c2cccc(/C=N/c3cccc(S(N)(=O)=O)c3)c2)c1
InChIKey: XABUAKOMRVZHMS-RNIAWFEPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 677.5 nM (pChEMBL 6.170000076293945)
Descriptors: MW 442.52, ALogP 2.48, HBA 6, HBD 2, PSA 145.04, QED 0.56
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: IUWGDEWVLXCEFV-NRFANRHFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 = 19830 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.49, ALogP 3.57, HBA 4, HBD 2, PSA 82, QED 0.43
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cn2)n1
InChIKey: ZIWFXQFVSGOWAZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 514.68, ALogP 3.48, HBA 10, HBD 2, PSA 116.24, QED 0.49
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCC[C@]3(C)C(=O)NO)cc2)c2ccccc2n1
InChIKey: XCMYDYMUMRJGDR-VWNXMTODSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 469.56, ALogP 3.46, HBA 6, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: SRCSTPATGCALRY-LWMHEAGWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.64, ALogP 4.64, HBA 5, HBD 4, PSA 104.48, QED 0.12
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCCC4)cc(C(F)(F)F)c3)ccc21
InChIKey: JETMDPCRAJXEPR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human His-tagged c-kit cytoplasmic domain (544 to 976 residues) expressed in baculovirus expression system using Ser/Thr 6 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.55, ALogP 5.47, HBA 5, HBD 1, PSA 61.36, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc(I)cc32)cc1
InChIKey: QVOINBOPBOAVDS-UHFFFAOYSA-N
Target: Carbonic anhydrase-related protein 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O75493
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 11 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 501.33, ALogP 1.58, HBA 5, HBD 4, PSA 125.68, QED 0.29
Compound (SMILES): NC(=O)c1cccc(C2C[C@H]3CC[C@H](C2)N3CC(O)Cc2ccccc2)c1
InChIKey: OEPRBIZQOXUSFS-JAZPPYFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPN from recombinant human delta opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.49, ALogP 3.1, HBA 3, HBD 2, PSA 66.56, QED 0.83
Compound (SMILES): Cc1ncc(F)cc1NC(=O)C[C@H](C(=O)N[C@@H]1C(=O)N2CC3(CC3)CN2C(=O)c2ccccc21)C1CC1
InChIKey: WLQXBRYTQYYCMW-REWPJTCUSA-N
Target: Signal peptide peptidase-like 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT7
Assay: Inhibition of human SPPL2b expressed in human U2OS cells using EGFP-labeled TNFalpha (1 to 76 residues) NTF as substrate after 24 hrs by Hoechst staining based high content imaging assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 505.55, ALogP 2.73, HBA 5, HBD 2, PSA 111.71, QED 0.63
Compound (SMILES): CN(C)c1cc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)ncn1
InChIKey: LOTLGZUXHGUCOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) assessed as reduction in EPO-mediated STAT5 phosphorylation by cell based readout assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 400.27, ALogP 4.53, HBA 6, HBD 2, PSA 82.62, QED 0.52
Compound (SMILES): CCc1cc(O)ccc1-c1ccc2c(-c3nc4c([nH]3)CN(S(C)(=O)=O)CC4)n[nH]c2c1
InChIKey: KUKFSDIYNJXUBZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin) using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 437.53, ALogP 3.21, HBA 5, HBD 3, PSA 114.97, QED 0.45
Compound (SMILES): C=CC(=O)N1CC[C@H](C)[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: GLEIEKFWPCPLKE-JQWIXIFHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: JAK Caliper Enzyme Assay: Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO with a top concentration of 600 μM. The test compound plate also contained positive control wells containing a known inhibitor to define 100% inhibition and negative control wells containing DMSO to define no inhibition. The compound plates were diluted 1 to 60 resulting in a top final assay compound concentration of 10 μM and a 2% DMSO concentration.Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition 1 nM JAK3 enzyme and were incubated at room temperature 75 minutes for JAK3. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4. The assay plates were placed on a Caliper Life Science Lab Chip 3000 (LC3000) instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 285.35, ALogP 1.79, HBA 4, HBD 2, PSA 73.91, QED 0.84
Compound (SMILES): CCC(O)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2
InChIKey: WURAHCIARFZBPX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human KARPAS422 cells assessed as reduction in H3K27me3 level after 72 hrs by ELISA
Measurement: IC50 = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 409.31, ALogP 3.94, HBA 3, HBD 2, PSA 73.4, QED 0.8