lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(OCc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1
InChIKey: ATGPCSCKVNXQSU-VHFAWWBMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 761.72, ALogP 2.63, HBA 11, HBD 6, PSA 166.27, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cn1CC1CCCCC1
InChIKey: TYQWCNJKLRSFCK-PKXSCIEESA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 835.11, ALogP 5.75, HBA 8, HBD 4, PSA 171.76, QED 0.14
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccncc3)nc2c1F
InChIKey: IGZSQKAIRHNQEV-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 463.45, ALogP 2.81, HBA 9, HBD 2, PSA 109.67, QED 0.41
Compound (SMILES): CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F
InChIKey: DKNZQPXIIHLUHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A375 cells assessed as reduction in ERK phosphorylation by AlphaScreen assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 512.54, ALogP 4.01, HBA 6, HBD 2, PSA 120.94, QED 0.34
Compound (SMILES): Cc1ccc(-c2cc(SNC3CC4CC(C3C)C4(C)C)nnc2-c2ccc(C)cc2)cc1
InChIKey: QSZDREXELLZGMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP,55-940 from recombinant human CB2 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 443.66, ALogP 7.09, HBA 4, HBD 1, PSA 37.81, QED 0.43
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2cccc(F)c2)c(-c2ccccc2)c1C(F)F
InChIKey: YVRNXRHLXLJXBH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 519.45, ALogP 6.49, HBA 4, HBD 1, PSA 56.15, QED 0.27
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccn(Cc2ccccc2)n1
InChIKey: ZORPYTWLJCWREU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 325.8, ALogP 3.77, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): Cc1cc(OCC2CCOC2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Nc1ccc([C@H]2C[C@@H]2C(=O)O)nc1
InChIKey: MSIIOXTWVIUIIQ-HGUZCNSLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP-2C9: The inhibition of cytochrome P450 2C9-isoenzyme catalyzed hydroxylation of diclofenac by the test compound is assayed at 37° C. with human liver microsomes. All assays are carried out on a robotic system in 96 well plates. The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), human liver microsomes (0.1 mg/mL), diclofenac (10 μM) and the test compound at five different concentrations or no compound (high control) in duplicate (e.g., highest concentration 10-50 μM with subsequent serial 1:4 dilutions). Following a short preincubation period, reactions are started with the cofactor (NADPH, 1 mM) and stopped by cooling the incubation down to 8° C. and subsequently by addition of one volume of acetonitrile. An internal standard solution the stable isotope 13C6-hydroxydiclofenac is added after quenching of incubations. Peak area analyte (=metabolite formed) and internal standard is determined by LC-MS/MS. The resulting peak area ratio analyte to internal standard in these incubations is compared to a control activity containing no test compound. Within each of the assay runs, the IC50 of a positive control inhibitor (sulfaphenazole) is determined. Experimental IC50 values are calculated by least square regression according to the following equation: % control activity=(100% control activity/(1+(I/IC 50)S))−B with I=inhibitor concentration; S=slope factor; B=background activity (lower plateau of the inhibition curve).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 516.61, ALogP 6.21, HBA 5, HBD 2, PSA 80.68, QED 0.37
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCCN1CCN(c3ccc(Cl)cc3)CC1)C2
InChIKey: QIPUGMFYXAKMJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 2891 nM (pChEMBL 5.539999961853027)
Descriptors: MW 424.98, ALogP 3.45, HBA 4, HBD 1, PSA 38.82, QED 0.8
Compound (SMILES): CC(C)Oc1ccccc1CNC(=O)c1sc(Br)c2c1CCC(C)(C)C2
InChIKey: JIMHZFYOORSBOB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 436.42, ALogP 5.74, HBA 3, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccccc3)[C@@H]1CC2
InChIKey: KDSZBJVBHXTOGE-BEFHDJFHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (Phe21 to Gly467 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 825.09, ALogP 8.71, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIKey: XMNLWOQHMQRHDV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 521.62, ALogP 3.15, HBA 6, HBD 0, PSA 97.61, QED 0.52
Compound (SMILES): Nc1nc(N2CCN(C(=O)Nc3ccccc3)CC2)c2ncsc2n1
InChIKey: DGVUSRQVXFLGQG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 355.43, ALogP 2.02, HBA 7, HBD 2, PSA 100.27, QED 0.73
Compound (SMILES): O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2ccccc2F)CC1
InChIKey: UCYATNLHTSXELH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ENPP2 using FS3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 7.13 nM (pChEMBL 8.149999618530273)
Descriptors: MW 450.4, ALogP 3.49, HBA 4, HBD 3, PSA 116.17, QED 0.58
Compound (SMILES): Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: YRMGJROQCCLWRD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged lambda phosphatase pre-treated N-terminal DYKDDDDK tagged and biotinylated BTK unactivated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 578.65, ALogP 5.12, HBA 9, HBD 3, PSA 118.53, QED 0.24
Compound (SMILES): CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)c(F)cn1
InChIKey: OQJLZOVEWTVNND-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human His-tagged TGFbetaR1 T204D mutant expressed in Sf9 insect cells after 1 hr by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.35, ALogP 4.05, HBA 7, HBD 2, PSA 97.1, QED 0.47
Compound (SMILES): C[C@@H]1[C@H](O)c2ccc(O)cc2CCN1CCCCc1ccccc1
InChIKey: XNHLARZPJOLYKL-IERDGZPVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-Pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 325.45, ALogP 3.7, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3cccc(Cl)c3)ccc21
InChIKey: RROFZSOCAJAQLB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 495.98, ALogP 4.67, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2ccccc2)c(-c2ccccc2)c1Br
InChIKey: YDWNNHSXTPXLSO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 530.34, ALogP 6.17, HBA 4, HBD 1, PSA 56.15, QED 0.31
Compound (SMILES): CCOc1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCC(c2ccccc2)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: MDHHODYGSAAAQG-CAQRMWTPSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR5 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 581.76, ALogP 6.33, HBA 4, HBD 3, PSA 89.7, QED 0.2
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCCC2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@@]4(C)N(C)C3)(C(C)C)C(=O)N12
InChIKey: NZTOPQGTTUTKQB-DJEBLILPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in pig LLC-PK1 cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition by fluorescence assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 668.63, ALogP 3.58, HBA 6, HBD 3, PSA 118.21, QED 0.45
Compound (SMILES): C#CCN(CCCCOc1ccc2ccc(=O)oc2c1)Cc1ccc(C(C)C)cc1
InChIKey: ZHTUNTNEADBCIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 3495 nM (pChEMBL 5.460000038146973)
Descriptors: MW 403.52, ALogP 5.21, HBA 4, HBD 0, PSA 42.68, QED 0.26
Compound (SMILES): O=C(NO)c1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIKey: RJOMXRQMDXXFJM-UHFFFAOYSA-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 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 292.32, ALogP 1.61, HBA 4, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): CC[C@](C)(NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: JFGLFJHIPBNKIL-WBBJNINESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1809.2
Compound (SMILES): C[C@@H]1SC(c2cccs2)=N[C@H]1CO
InChIKey: ZUJITGFVHDARMS-BQBZGAKWSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 213.33, ALogP 1.99, HBA 4, HBD 1, PSA 32.59, QED 0.81
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1CCCCCC1)N1CCN(C(=O)C2CC2)CC1
InChIKey: QYKIJBYLMMMTJS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 424.52, ALogP 3.45, HBA 4, HBD 0, PSA 56.75, QED 0.76
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)NC3CCCCC3)CCc3ccccc32)c1
InChIKey: CHPYSNAUZNRASK-UVMMSNCQSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production after 48 hrs by LC-MS/MS analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 565.65, ALogP 4.91, HBA 5, HBD 1, PSA 106.4, QED 0.46
Compound (SMILES): COc1cc(N2CC(NC(=O)c3ccc4nc(C)cc(C)c4c3)C2)c(Cl)cn1
InChIKey: NVGMPSJSLKIVIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 396.88, ALogP 3.53, HBA 5, HBD 1, PSA 67.35, QED 0.73
Compound (SMILES): C[C@H](CCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1)CC(=O)O
InChIKey: NOHPKKZHDRVOAF-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human PPARdelta LBD expressed in CHO-K1 cells by beta galactosidase enzyme fragment complement based fluorescence assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 435.52, ALogP 5.49, HBA 4, HBD 1, PSA 79.98, QED 0.4
Compound (SMILES): O=C(/C=C(\c1ccccc1)c1c(-c2ccc(O)cc2)cccc1-c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: PRHFPXRLIZNTEK-NJZRLIGZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 preincubated for 30 mins followed by McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate addition measured by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.55, ALogP 7.45, HBA 4, HBD 3, PSA 77.76, QED 0.17
Compound (SMILES): CN1CCN(CCCCOc2c(OCc3ccc(C#N)cc3)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1
InChIKey: DOEBKADJUANKHT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 539.63, ALogP 5.02, HBA 8, HBD 1, PSA 99.17, QED 0.28
Compound (SMILES): COc1cc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(CC(=O)N5CC=C(c6ccc(-c7ncccn7)cc6)CC5)C4)cc23)ccn1
InChIKey: RPYFIKRJJPUMCS-BHVANESWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 660.8, ALogP 5.15, HBA 9, HBD 2, PSA 129.23, QED 0.22
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC[C@H](NS(C)(=O)=O)C2)n1
InChIKey: ONIBLKJQZWOARW-AWEZNQCLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 538.58, ALogP 1.51, HBA 11, HBD 1, PSA 127.6, QED 0.47
Compound (SMILES): Cc1cc(O)ccc1C(=O)NCCc1ccc(C(C)(C)C)cc1
InChIKey: MHCDMQBNEBIWRL-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Agonist activity at alphaHis-SUMO-tagged ERRbeta-LBD (unknown origin) assessed as decrease in RIP140 peptide recruitment by TR-FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 311.43, ALogP 3.97, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(C#N)c(-c4ccccc4C)c3c2)cc1
InChIKey: HQGBBRVQPZLNPS-QFIPXVFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 489.6, ALogP 6.19, HBA 6, HBD 1, PSA 87.48, QED 0.28
Compound (SMILES): COc1ccc(C(N)=O)cn1
InChIKey: KXDSMFBEVSJYRF-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT measured after 20 mins by luminescence based methyltransferase assay
Measurement: IC50 = 1388 nM (pChEMBL 5.860000133514404)
Descriptors: MW 152.15, ALogP 0.19, HBA 3, HBD 1, PSA 65.21, QED 0.66
Compound (SMILES): COc1ccc(CN[C@@H](C)C(N)=O)cc1.CS(=O)(=O)O
InChIKey: XMDJMITYURDENL-QRPNPIFTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 208.26, ALogP 0.66, HBA 3, HBD 2, PSA 64.35, QED 0.75
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2ccccc2C(=O)O)CC1C
InChIKey: UQNJVUHNFPGUJL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.38, ALogP 3.15, HBA 3, HBD 1, PSA 60.85, QED 0.94
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCNCCCCCC(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OWIAUJCANZXRHB-HGTGMQCWSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at GFP10/beta-arrestin1-Rluc2 fused human NTS1 expressed in CHO-K1 cell membranes assessed as beta-arrestin1 recruitment after 20 mins by BRET assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 798.04, ALogP 2.43, HBA 9, HBD 8, PSA 232.29, QED 0.11
Compound (SMILES): CC1CCCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: NLRANIOVJBCKFV-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Per2 Assay: Compounds were screened by using a high-throughput circadian assay system as previously described in Zhang, E. E. et al. Cell, 2009, 139, 199-210. In brief, stable U20S reporter cells harboring Per2-dLuc were plated at a density of 30,000 cells/well in Corning 96-well, solid white, flat bottom, TC-treated microplates (Corning), and incubated for 48 hours at 37° C. in the presence of 5% CO2 in a medium of Dulbecco's Modified Eagle Medium (DMEM) supplemented with 10% fetal bovine serum (FBS) and penicillin (100 units/mL)-streptomycin (100 μg/mL). Compounds of formula I are solubilized in dimethylsulfoxide (DMSO), typically at a concentration of 2 mg/mL. DMSO stocks are then serially diluted in DMSO, typically diluting 3-fold for each dilution step. Following the 48 h period, cell culture medium is removed from plated cells and cells are synchronized with 200 μL/well of complete cell culture medium (described above), supplemented with 5 μM forskolin (Tocris) and 1 mM beetle luciferin (Promega). Immediately following synchronization, 1 μL of compound dilution is added to each well. Plates are sealed, shaken briefly, and gene expression was monitored by measuring luminescence (Tecan Infinite M200 or Tecan Infinite M200 Pro) continuously for a minimum of 3 days at 35° C. Raw luminescence data (counts) are first analyzed using Multicycle software (Actimetrics, Inc.) to determine the amplitude (amp), period, and phase (phz) for each compound concentration. The period length for control wells (i.e. no compound, DMSO only) should be 26-30 h. Amp data are then plotted against the logarithm compound concentration (M) and analyzed by nonlinear regression analysis to determine the EC50.
Measurement: EC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 372.42, ALogP 3.69, HBA 3, HBD 1, PSA 45.47, QED 0.76
Compound (SMILES): O=C(CCN1CCc2ccccc2C1c1cccc2ccccc12)NO
InChIKey: SCUQOPLYMBNYRP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 346.43, ALogP 3.68, HBA 3, HBD 2, PSA 52.57, QED 0.56
Compound (SMILES): COc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1OC
InChIKey: GEEZQNAIPKZMRR-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha level using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 4688 nM (pChEMBL 5.329999923706055)
Descriptors: MW 285.3, ALogP 3.78, HBA 4, HBD 0, PSA 61.6, QED 0.48
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(Cl)cn3)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: YZCYOVCVSFFIAH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta induced PGE2 production pretreated for 30 mins followed by IL-1beta addition measured after 16 to 20 hrs by HTRF method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 486.33, ALogP 6.11, HBA 5, HBD 3, PSA 91.93, QED 0.32
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N[C@@H]2CCCN(S(C)(=O)=O)C2)nc(N2CCOCC2)n1
InChIKey: LORZDNSPSSPDTC-CQSZACIVSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.58, ALogP 1.83, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccccc3C(F)(F)F)nc2c1F
InChIKey: YPONLNYOFOZBDX-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 530.46, ALogP 4.44, HBA 8, HBD 2, PSA 96.78, QED 0.32
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C(=O)C(C)(C)C)CC4)nc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1
InChIKey: AKGTYUDYJSLFDE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild-type human partial length RET (E713 to D1014 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 565.69, ALogP 3.31, HBA 11, HBD 1, PSA 122.78, QED 0.32
Compound (SMILES): O=C(O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: XXVPAMAQUQADFR-VWLOTQADSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 548.54, ALogP 5.68, HBA 5, HBD 1, PSA 64.09, QED 0.41
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(CN6CCOCC6)COC5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey: SQAAIYQLOGSPPA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-XL (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 895.46, ALogP 6.27, HBA 11, HBD 1, PSA 134.79, QED 0.21
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(C(=O)NO)cc3)nc2c1
InChIKey: CWBLHYMOFFTKRY-LBPRGKRZSA-N
Target: GMP reductase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2T1
Assay: Inhibition of human GMPR2 using GMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 486.31, ALogP 5.33, HBA 6, HBD 3, PSA 113.69, QED 0.25
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1cc(F)cc(F)c1
InChIKey: ROGXRBIZXSSLJN-LOSJGSFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 530.52, ALogP 4.92, HBA 6, HBD 1, PSA 78.15, QED 0.33
Compound (SMILES): CN(C)c1ccc(N=C2C(=O)Nc3ccccc32)cc1
InChIKey: DFWZUSLCIXGPOP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 265.32, ALogP 2.83, HBA 3, HBD 1, PSA 44.7, QED 0.91
Compound (SMILES): Nc1c2c(nc3c1C(c1cccc(F)c1)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2
InChIKey: URFUSBSIPDQEGU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 414.44, ALogP 3.1, HBA 6, HBD 1, PSA 82.91, QED 0.46
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C(F)(F)F)nc4ccccc34)c12
InChIKey: NTNPNIJIRGIOEC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 92.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 503.48, ALogP 6.93, HBA 6, HBD 1, PSA 89.72, QED 0.28
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nc3ccccc32)c1
InChIKey: NPTAZCFEZGQOLN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV1 infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 495.58, ALogP 4.32, HBA 7, HBD 2, PSA 118.36, QED 0.37
Compound (SMILES): CC(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(F)c(F)c3)n2)cc1
InChIKey: VOSFWDZWOGANJL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 369.42, ALogP 4.51, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc2C)C3)cn1
InChIKey: BJKWAQGXAVDGLG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of GCK (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 673.74, ALogP 6.22, HBA 8, HBD 2, PSA 109.83, QED 0.23
Compound (SMILES): NC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: UCZXSTDUJODSMR-CZIWCDLHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in baculovirus-infected High Five cells S9 fraction using OMP substrate by fluorescence based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 437.42, ALogP 4.2, HBA 4, HBD 3, PSA 102.68, QED 0.63
Compound (SMILES): CNC(=O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1
InChIKey: FTAFQADCGCSJAH-HNNXBMFYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Antagonist activity at prolink-tagged TrkB in human U2OS cells assessed as inhibition of BDNF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by BDNF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 474.39, ALogP 2.39, HBA 6, HBD 2, PSA 106.78, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(Sc3ccccc3CC(=O)NS(C)(=O)=O)cc2)cc1
InChIKey: CEFLZZPUAZSXKF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 427.55, ALogP 4.13, HBA 5, HBD 1, PSA 72.47, QED 0.61
Compound (SMILES): O=c1[nH]c2c(Cl)cccc2n1C1CCN(Cc2ccccc2Cl)CC1
InChIKey: XHAULSCHFWJLIM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in human USOS-beta-arrestin-hMOR-PathHunter cells incubated for 90 mins by beta-arrestin-2 enzyme fragment complementation assay
Measurement: EC50 = 1962 nM (pChEMBL 5.710000038146973)
Descriptors: MW 376.29, ALogP 4.47, HBA 3, HBD 1, PSA 41.03, QED 0.73
Compound (SMILES): CC(C)=CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: YWIJQAKVKLLERX-QAQDUYKDSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human N-terminal GST-His6 tagged PDGFRalpha (Q551 to L1089 residues) expressed in Sf9 insect cells using poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 425.97, ALogP 4.87, HBA 7, HBD 3, PSA 93.68, QED 0.49
Compound (SMILES): CCC(Cc1cn(CC=C(C)CCC=C(C)C)nn1)(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: SUBVZNRGWUCDKV-UHFFFAOYSA-J
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of recombinant FDPS (unknown origin) using GPP as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in presence of [14C]-IPP by liquid scintillation counting method
Measurement: IC50 = 94300 nM (pChEMBL 4.03000020980835)
Descriptors: MW 421.37, ALogP 2.98, HBA 5, HBD 4, PSA 145.77, QED 0.33
Compound (SMILES): CCCCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: CGSXTSJTXZLELU-WKILWMFISA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human N-terminal GST-His6 tagged PDGFRalpha (Q551 to L1089 residues) expressed in Sf9 insect cells using poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 413.96, ALogP 4.71, HBA 7, HBD 3, PSA 93.68, QED 0.52
Compound (SMILES): C[C@@H]1OC(=O)N(CCSc2nc(C(=O)O)cs2)[C@H]1/C=C/CC(C)(O)CC1CCCCC1
InChIKey: VDUNEFVYKGXIEE-MOAPDNCFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at recombinant human EP3 receptor expressed in CHO cells assessed as increase in intracellular calcium level measured at 3 secs time interval by fura-2-AM dye based fluorescence assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 468.64, ALogP 4.81, HBA 7, HBD 2, PSA 99.96, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCCN=C=S
InChIKey: VIPXCTZOJNIPQS-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human C-terminal hexa-histidine tagged NAAA expressed in HEK293 cells using [1,2-14C]N-palmitoylethanolamine as substrate after 30 mins by liquid scintillation counting method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 269.5, ALogP 6.18, HBA 2, HBD 0, PSA 12.36, QED 0.21
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: YAIQQAHCNJQINN-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 384.24, ALogP 2.87, HBA 5, HBD 1, PSA 95.05, QED 0.7
Compound (SMILES): NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1ccc(CCC(=O)O)o1
InChIKey: LOURBMRICXECGF-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 382.29, ALogP 3.24, HBA 5, HBD 2, PSA 107.69, QED 0.68
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CECPPOZAELTWDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 388.53, ALogP 2.99, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: FYQXRIMLEOPQQP-DDWDLLSFSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 457.49, ALogP 2.67, HBA 6, HBD 5, PSA 119.74, QED 0.27
Compound (SMILES): O=C(O)c1ccncc1NC[C@@H]1CCCc2cc(Oc3ccccc3)ccc21
InChIKey: RUIDTLFWDJICDV-KRWDZBQOSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of full-length KDM4C (unknown origin) expressed in human KYSE-150 cells assessed as increase in H3K36me3 level after 24 hrs by Western blot analysis
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 374.44, ALogP 5.1, HBA 4, HBD 2, PSA 71.45, QED 0.63
Compound (SMILES): Clc1cccc(-c2noc3c2CCNCC3)c1
InChIKey: APEUNDQFHINIPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 248.71, ALogP 2.68, HBA 3, HBD 1, PSA 38.06, QED 0.84
Compound (SMILES): CC[C@@](C)(NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: HHRSXPZRDGLRCX-GFAMYJKASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount based method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1810.19
Compound (SMILES): O=C1Nc2ccc(Br)cc2C1=NN1CCOCC1
InChIKey: XMRMKZJUXWCTSX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 310.15, ALogP 1.44, HBA 4, HBD 1, PSA 53.93, QED 0.85
Compound (SMILES): Fc1cc(F)cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1
InChIKey: NGTUSLMZDSMVRH-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 498.44, ALogP 3.7, HBA 8, HBD 2, PSA 96.78, QED 0.36
Compound (SMILES): CC(=O)N1CCc2c(c(-c3c[nH]c4ccccc34)nn2C2CCOCC2)C1
InChIKey: VEGQMQNNMPHWTC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 364.45, ALogP 3.29, HBA 4, HBD 1, PSA 63.15, QED 0.76
Compound (SMILES): C/C=C/C/C(C)=C\[C@H]1C/C=C/C=C/C[C@H](C)/C=C(\C)[C@@H](OC)C/C=C/[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]2O)CC(=O)O1
InChIKey: QLNOFWPLTFNJPW-CMAVNLJPSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16615
Assay: Inhibition of SERCA2a (unknown origin)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 604.78, ALogP 4.49, HBA 9, HBD 3, PSA 123.91, QED 0.27
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)N=C3SC(=S)NN32)cc1
InChIKey: DETCELMWFBJBSD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.4, ALogP 1.64, HBA 7, HBD 2, PSA 86.67, QED 0.8
Compound (SMILES): Nc1nc(N2CCC(N3C[C@@H]4CCCCN4C[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: HIXGFOCSHKKYLP-PMACEKPBSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of mouse CHIT1 using 4-methylumbelliferyl beta-D-N,N',N'' triacetylchitotrioside as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 430, ALogP 2.79, HBA 6, HBD 2, PSA 77.31, QED 0.78
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC[C@H](N(C)S(C)(=O)=O)C2)n1
InChIKey: JFJONEHAHATTFQ-HNNXBMFYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 552.61, ALogP 1.85, HBA 11, HBD 0, PSA 118.81, QED 0.43
Compound (SMILES): O=C1NC2(CCCCC2)Nc2cc(-c3ccncc3)sc21
InChIKey: KRPHFYXXDKDNKY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 (1 to 477 residues) expressed in baculovirus expression system using biotin-STK substrate-2 as substrate preincubated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 299.4, ALogP 3.63, HBA 4, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc2C)C3)cn1
InChIKey: FZPWJZCQBCBZKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of GCK (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 659.72, ALogP 5.83, HBA 8, HBD 2, PSA 109.83, QED 0.26
Compound (SMILES): O=C(CNCc1cc(F)cc(F)c1)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: NLUCFDWSIZAJOW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 384.39, ALogP 2.35, HBA 5, HBD 2, PSA 76.02, QED 0.71
Compound (SMILES): Cn1c(=O)n(CCN2CCN(c3ccc(C#N)c(F)c3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIKey: UBIUQCJGWPZWLC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2A receptor expressed in HEK293 cell membranes assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 mins followed by CGS-21680 addition measured after 30 mins by HTRF assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 502.51, ALogP 1.45, HBA 12, HBD 1, PSA 139.44, QED 0.38
Compound (SMILES): CC(=O)N1c2ccc(-c3ccoc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: LHFQBNJRTJCMRA-SCLBCKFNSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of recombinant human BRD2 bromodomain 2 (342 to 460 residues) using biotin labeled peptide substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 356.42, ALogP 4.27, HBA 4, HBD 1, PSA 71.78, QED 0.89
Compound (SMILES): O=S(=O)(Oc1ccccc1)[C@H]1C[C@@H]2O[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: KRJVPVGVFUQQGQ-HFMPRLQTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 121.53 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OCc5ccc(/C=C/C(=O)Nc6ccccc6N)nc5)ccc34)n2)cn1
InChIKey: WXYGIDYHRYBZIF-XYOKQWHBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 expressed in baculovirus infected Sf9 insect cells using biotinylated lysine 9 acetylated histone H3 (1 to 21 residues) as substrate incubated for 5 mins followed by substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 614.67, ALogP 4.48, HBA 11, HBD 2, PSA 152.07, QED 0.16
Compound (SMILES): Cc1sc(C(=O)NCc2ccccc2Cl)c2c1[C@@H]1[C@H](C2)C1(C)C
InChIKey: MULAMVHSOJFSOK-BBRMVZONSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 345.89, ALogP 4.94, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccccc1
InChIKey: IRHJKWVMKNYGNX-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 506.01, ALogP 4.22, HBA 6, HBD 2, PSA 96.45, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: VCZRDJSSQOHKKB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human V2 receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 3.63, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): Cc1ncc(C(O)(c2ccc(Cl)cc2)c2ccc3nc(Cl)c(-c4ccccc4)c(Cl)c3c2)n1C
InChIKey: LNIQOWITSGEWPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DBD-fused wild type human RORgammat LBD (850 to 1635 residues) expressed in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 508.84, ALogP 7.19, HBA 4, HBD 1, PSA 50.94, QED 0.26