lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCC(=O)O
InChIKey: LTOPYZFRLCROFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.57, ALogP 5.39, HBA 6, HBD 2, PSA 104.14, QED 0.46
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NCC1CCCCC1
InChIKey: JOJXISZXXSEZBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at N-terminal Flag epitope tagged CB2 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.45, ALogP 4.43, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
InChIKey: QXURFIGBRGWPQD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Cellular luciferase reporter assay using the SN12C-MEF2-luc cell line and ONE-Glo
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 515.54, ALogP 3.28, HBA 8, HBD 1, PSA 100.71, QED 0.53
Compound (SMILES): O=C(Oc1cccc(Cl)c1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: AGNHZMNFUUHEAH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.97, ALogP 6.05, HBA 3, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(C(C)C)CC4)c4ncnc(N)c34)ccc2c1
InChIKey: WKNXCGCJMLOINR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 444.58, ALogP 4.75, HBA 7, HBD 1, PSA 82.09, QED 0.46
Compound (SMILES): COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC1CC1
InChIKey: IQNLJJLZIVCGFI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Negative allosteric modulation of mGlu8 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.4, ALogP 4.22, HBA 7, HBD 1, PSA 87.5, QED 0.56
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)c(OCCN(C)C)cc3[nH]c2=O)ccc1C#N
InChIKey: VSNNNQAXGFVANM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 426.9, ALogP 3.61, HBA 6, HBD 2, PSA 90.38, QED 0.57
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)NC(C)(C)c1ccccc1
InChIKey: IISHUPMQKNOPQH-FQLXRVMXSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 714.75, ALogP 4.96, HBA 8, HBD 5, PSA 196.74, QED 0.04
Compound (SMILES): COc1ccc(N(Cc2ccc(C#N)cc2)NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: UKQKMANJPPZVEW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H] Spiperone from human D3 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 528.66, ALogP 4.01, HBA 7, HBD 2, PSA 93.1, QED 0.29
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCOCC5)cc4)n[nH]c3n2)c1Cl
InChIKey: WLVKMBHRLFROHY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Kinase Activity Assay: The enzyme reaction substrate Poly(Glu,Tyr) 4:1 was diluted with PBS without potassium ion (10 mM sodium phosphate buffer, 150 mM NaCl, pH7.2-7.4) to 20 μg/mL, 125 μL/well to coat the enzyme plate, and reacted at 37° C. for 12-16 hours. After the liquid was removed from the wells, the plate was washed three times with 200 μL/well of T-PBS (PBS containing 0.1% Tween-20) for 5 minutes each. The enzyme plate was dried in a 37° C. oven for 1-2 hours.50 μL of the ATP solution diluted with the reaction buffer (50 mM HEPES pH 7.4, 50 mM MgCl2, 0.5 mM MnCl2, 0.2 mM Na3VO4, 1 mM DTT) was added into each well at a 5 μM final concentration. The compounds were diluted to the appropriate concentration in DMSO, 1 μL/well or containing the corresponding concentrations of DMSO (negative control wells). The reaction was initiated by addition of each kinase domain recombinant protein diluted with 49 μL of reaction buffer. Two control wells without ATP were set in each experiment. The reaction mixtures were placed on a shaker (100 rpm) to react at 37° C. for 1 hour. The plates were washed with T-PBS for three times. 100 μL/well of the primary antibody PY99 dilution was added, and reacted on a shaker (100 rpm) at 37° C. for 0.5 hour. The plates were washed with T-PBS for three times. 100 μL/well of the secondary anti-horseradish peroxidase-labeled goat anti-mouse IgG dilution was added, and reacted on a shaker at 37° C. for 0.5 hour. The plates were washed with T-PBS for three times. 100 μL/well of 2 mg/mL OPD developing solution (diluted with 0.1M citric acid-sodium citrate buffer containing 0.03% H2O2 (pH=5.4)), and reacted in dark for 1-10 minutes at 25° C. (Ultrasound is needed in OPD dissolution, and the developing solution should be prepared on the site). The reaction was quenched with 50 μL/well of 2M H2SO4, and read out at 490 nm using a tunable microplate microplate reader SPECTRA MAX 190.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 528.4, ALogP 5.04, HBA 7, HBD 2, PSA 101.6, QED 0.36
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: KKSDGBPWVCMNGH-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.36, ALogP 7.72, HBA 4, HBD 1, PSA 72.56, QED 0.29
Compound (SMILES): CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1ccc(C)cc1
InChIKey: QKLBYWJMKXBNLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 373.43, ALogP 2.27, HBA 5, HBD 1, PSA 102.06, QED 0.89
Compound (SMILES): O=Cc1cc(Br)ccc1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: ADVDKVGMHHQFGQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.31, ALogP 4.01, HBA 8, HBD 0, PSA 96.45, QED 0.2
Compound (SMILES): CCn1c(C)nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc21
InChIKey: JNZTWAOEOYBNNP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298 residues)/cyclin A2 (1 to 432 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 492.58, ALogP 4.16, HBA 8, HBD 1, PSA 75, QED 0.42
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3c(F)c(F)ccc3[nH]2)n1
InChIKey: NMVCGKNFKFBKLO-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 444.42, ALogP 2.67, HBA 6, HBD 3, PSA 108.73, QED 0.34
Compound (SMILES): O=c1[nH]c(C(F)(F)F)nc2cnccc12
InChIKey: XRSGBIHEPAYDKE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of full length human KDM5A using biotinylated H2NART(KMe3)QTARKSTGGKAPRKQLA-NTPEG-biotin as substrate after 30 to 40 mins using 1 uM of 2-OG as co-substrate by TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 215.13, ALogP 1.34, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(OCc2ccc(C(=O)O)cc2)c(-c2ccccc2)c1
InChIKey: DSMPSZKEDOMDHY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human Gal4-DBD fused RXRgamma LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.45, ALogP 5.93, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): O=C(c1cc2c(-c3ccc(F)cc3)cccc2s1)N1CCOCC1
InChIKey: JJHSPFJYDJOPFA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Enzyme Immuno Assay: RIPK1 protein was over-expressed in HEK293 cell line, to which lysis buffer (50 mM Tris-Cl [pH 8.0], 150 mM NaCl, 1 mM EDTA, 1% NP-40, 0.4 mM phenylmethylsulfonyl fluoride (PMSF)) was added for cell lysis. Centrifugation was performed at 13,000 rpm for 10 minutes to separate the supernatant. RIPK1 monoclonal antibody (610459, BD Bioscience) and A/G agarose beads (sc-2003, Santa Cruz Biotechnology) were added thereto, followed by immuno-precipitation in a 4° C. rotator for 12 hours.The compounds of examples of the invention were diluted at the different concentrations of 10 μM0.05 μM (10, 5, 1, 0.5, 0.1, 0.05 uM) and mixed with the immuno-precipitated RIPK1 enzyme, followed by reaction in a 24° C. constant-temperature water bath for 15 minutes. Additional reaction was induced for 30 minutes at 30° C. after 100 μM of ATP and 10 μCi[32P] γ-ATP were added thereto. The reaction mixture was washed with buffer once, to which protein loading buffer was added, followed by heating at 100° C. for 3 minutes. The reaction mixture was then loaded on 8% SDS-PAGE gel. Radioactive image of the phosphorylated RIPK1 was detected with FLA-7000 (GE healthcare).
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 341.41, ALogP 4.18, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCC(=O)N1CC[C@@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIKey: XZTVMQMWAPLTFI-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 382.47, ALogP 1.98, HBA 8, HBD 1, PSA 93.76, QED 0.73
Compound (SMILES): CC(=O)c1ccc(OCCN2CCN(Cc3ccccc3)CC2)cc1O
InChIKey: ALCYGBKZIXJPOZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide incubated for 15 mins as substrate by Ellman's method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 354.45, ALogP 2.79, HBA 5, HBD 1, PSA 53.01, QED 0.78
Compound (SMILES): Cc1cc(C(c2cccc(Cl)c2)c2cccc(Cl)c2)sc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: IYEVEBSAVHGBPY-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3a receptor in human MDM cells assessed as induction of intracellular calcium release measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 533.48, ALogP 4.99, HBA 4, HBD 5, PSA 128.3, QED 0.14
Compound (SMILES): Nc1nc(-c2cccc(CO)c2)nc2sc(-c3ccccc3)nc12
InChIKey: JSVSRNHXYPGLRB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 334.4, ALogP 3.49, HBA 6, HBD 2, PSA 84.92, QED 0.6
Compound (SMILES): O=C(c1c2c(nn1-c1ccc(F)cc1)CCC(NCc1ccc(F)cc1)C2)N1CCCCC1
InChIKey: SMVFIZSERNBAJQ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma2 receptor (unknown origin) after 120 mins in presence of sigma1 antagonist (+)-SKF10047 by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.53, ALogP 4.42, HBA 4, HBD 1, PSA 50.16, QED 0.63
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(Br)ccc2C(=O)OC)c1=O
InChIKey: BODIBWMUDWNFME-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant full-length human N-terminal GST-tagged DPP9 expressed in Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.37, ALogP 1.56, HBA 8, HBD 1, PSA 99.56, QED 0.51
Compound (SMILES): COc1cc(NC(=O)Nc2nnc(SCc3cc(=O)n4ccc(C)cc4n3)s2)cc(OC)c1
InChIKey: SXMIBJYDUSTCDO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2948.6 nM (pChEMBL 5.53000020980835)
Descriptors: MW 484.56, ALogP 3.81, HBA 10, HBD 2, PSA 119.74, QED 0.3
Compound (SMILES): C=CC(=O)N1CCC(Oc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C4CC4)cc3F)c2C)CC1
InChIKey: SQPBHMYMFCISEC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 533.58, ALogP 5, HBA 6, HBD 2, PSA 110.44, QED 0.41
Compound (SMILES): CNCCN1CCCC1
InChIKey: GYGYDOOXVKDZCF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of PRMT8 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 128.22, ALogP 0.3, HBA 2, HBD 1, PSA 15.27, QED 0.59
Compound (SMILES): Cn1c(Nc2cccc(-c3cncnc3)c2)cc(=O)n(O)c1=O
InChIKey: VUPOVUBXSSFCFO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 311.3, ALogP 0.98, HBA 8, HBD 2, PSA 102.04, QED 0.7
Compound (SMILES): CCC(=O)NCC1CCN(c2ccc(NC(=O)Nc3cccc(Oc4ccnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1
InChIKey: OLGYUCMAKXEACW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type cKIT in human GIST-T1 cells assessed as downregulation of AKT phosphorylation at S473 after 1 hr by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 651.69, ALogP 7.45, HBA 7, HBD 3, PSA 114.05, QED 0.16
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2F)cn1
InChIKey: ODBJBEMGFKUTHU-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO expressed in Escherichia coli Rosetta measured after 1 hr microplate reader analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 431.49, ALogP 5.05, HBA 5, HBD 0, PSA 38.88, QED 0.46
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to wild-type human partial length PIK3CD (R108 to Q1044 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): Nc1nc2c3ccccc3[nH]c(=S)n2n1
InChIKey: KDMAATNMAUOLFS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of rat striatal adenosine A2A receptor using [3H]MXS-2 measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 217.26, ALogP 1.52, HBA 5, HBD 2, PSA 72, QED 0.56
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@@H](NCC3CCCCC3)CC2)O1
InChIKey: QANFZJPWWAIUST-CTTUZFCVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 343.51, ALogP 4.54, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): Cc1cc(-c2cnc3ccn(CC(=O)N4CC(F)C4)c3c2)ccc1F
InChIKey: WFCPRJXUOBJBNG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 341.36, ALogP 3.33, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): Cn1ccc2c(N3CCN(CCCCOc4ccc5c(c4)NC(=O)CC5)CC3)cccc21
InChIKey: JVPFEJREBIUBMB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at human D3 receptor assessed as inhibition constant
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.57, ALogP 4.04, HBA 5, HBD 1, PSA 49.74, QED 0.57
Compound (SMILES): O=C(Nc1cnn(-c2ccccc2)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: VAEVBQSUBIGLJX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of bFGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 35890 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.48, ALogP 3.93, HBA 5, HBD 2, PSA 93.09, QED 0.5
Compound (SMILES): Cc1ccc(CN2C(=O)N(c3ccc(Cl)cc3)C(=O)C2CCC(=O)Nc2ccc(C(=O)NO)cc2)cc1
InChIKey: RSMGBZPONOKBDP-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin) using Ac-LeuGlyLys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.97, ALogP 4.52, HBA 5, HBD 3, PSA 119.05, QED 0.23
Compound (SMILES): CCCCCCCCCCc1ccc(NC(=O)C(=O)N2C[C@H](Oc3ccc(CCS(=O)(=O)OCC)cc3)[C@H](Oc3ccc(/C=C/S(=O)(=O)OCC)cc3)C2)cc1
InChIKey: CRUPUHJUVOOKRI-IWTNZTPGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 813.05, ALogP 7.29, HBA 10, HBD 1, PSA 154.61, QED 0.06
Compound (SMILES): C[C@H](c1ccc(O)cc1)[C@H](O)N1CCC(Cc2ccccc2)CC1
InChIKey: JOVJMUHKBUFINJ-IERDGZPVSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes in the presence of sigma1 receptor ligand (+)-pentazocine incubated for 120 mins by scintillation counting method
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): COCCc1cn(Cc2ccc(C(=O)NO)cc2)c2ccccc12
InChIKey: QOOQDKFEHZLJPF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of dye-labeled tracer binding to HDAC6 (unknown origin) transfected in human HeLa cells measured after 2 hrs by nano-luciferase reporter gene-based BRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 324.38, ALogP 3, HBA 4, HBD 2, PSA 63.49, QED 0.54
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCc1ccc(C(=C\C=C2\N(CCCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc4c3C2(C)C)/C=C/C2=[N+](CCCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)cc1)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
InChIKey: RUVHVYMIMBVNKN-YQGUEOHTSA-N
Target: Carboxypeptidase A4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI42
Assay: Inhibition of human CPA4 using AAFP as substrate preincubated for 45 mins to 2 hrs measured at 30 sec intervals for 15 mins by UV/vis-spectrophotometry
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1974.22
Compound (SMILES): CCNC(=O)c1ncc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cc1C
InChIKey: ZXBVETHTIGOXIX-IAGOWNOFSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 using fluorescence labeled peptide as substrate and using 1 mM ATP level by microfluidic based mobility shift assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 453.52, ALogP 2.4, HBA 7, HBD 2, PSA 103.35, QED 0.69
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(OCCO)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: XTLUPWHPUNRNSB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human A1 adenosine receptor expressed in CHO cell membranes measured after 90 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 554.63, ALogP 1.37, HBA 9, HBD 3, PSA 153.62, QED 0.28
Compound (SMILES): COc1ccc(OC)c2c(OC)c(/C=C/C(=O)c3ccc4ccccc4c3O)cc(OC)c12
InChIKey: QGQJESOBBPGUFM-ZRDIBKRKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 expressed in supersomes using 7-ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.48, ALogP 5.63, HBA 6, HBD 1, PSA 74.22, QED 0.29
Compound (SMILES): COc1ncc(-c2cc3c(c(NCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: SAOWUAJTUYXEDU-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 504.65, ALogP 3.05, HBA 8, HBD 3, PSA 113.02, QED 0.48
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: FEJZVGPREBSBIT-NIULTJEISA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 653.59, ALogP 6.22, HBA 4, HBD 1, PSA 91.75, QED 0.31
Compound (SMILES): CC(C)CCOc1ccc(-c2ncc(C(=O)O)c(=N)[nH]2)cc1C#N
InChIKey: ZEEAXDGUEMBVMX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured every 30 secs for 2 mins by spectrophotometric method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 326.36, ALogP 2.55, HBA 5, HBD 3, PSA 122.85, QED 0.75
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c(Cl)c1
InChIKey: QNRLJYNBTWBLJQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: D2 DAR Beta-Arrestin Recruitment Assay: For a secondary-screen and selectivity assays, DAR PathHunter® βarrestin GPCR cell lines from DiscoverX (Fremont, Calif.) were used. In the D2 Receptor PathHunter® β-arrestin GPCR cell line, the D2 DAR is overexpressed and fused with a small 42-amino acid fragment of β-galactosidase called ProLink on a CHO cellular background expressing a fusion protein of β-arrestin and a larger N-terminal deletion mutant of β-galactosidase (enzyme acceptor). When DAR is activated by dopamine, it stimulates binding of β-arrestin to the ProLink-tagged DAR and the two complementary parts of β-galactosidase form a functional enzyme. When substrate (PathHunter Detection reagent) is added, β-galactosidase hydrolyzes it and generates a chemiluminescent signal.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.91, ALogP 3.67, HBA 4, HBD 1, PSA 57.8, QED 0.67
Compound (SMILES): C[C@H]1CN(c2ccc(Cl)c(Cl)c2)N=C1NC(=O)c1cncnc1
InChIKey: LVMIRWYBOWQVFT-VIFPVBQESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Induction of human c-ABL phosphorylation at Y245/Y412 residues in bacmam-induced HEK-MSR2 cell lysates by in-cell Western blot analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 350.21, ALogP 2.98, HBA 5, HBD 1, PSA 70.48, QED 0.9
Compound (SMILES): c1cnc2c(NC[C@H]3CCCNC3)nc(-c3cc[nH]n3)cc2n1
InChIKey: AXSPCZXHBHHPJT-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cell membranes after 2 hrs by cy3b-dofetilide-based fluorescence polarization assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.38, ALogP 1.83, HBA 6, HBD 3, PSA 91.41, QED 0.68
Compound (SMILES): COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C5CCN(C(=O)CC(C)(C)C#N)CC5)c5ccc(F)cc45)cc3Cl)cnn2c1
InChIKey: LQQYARMJQBHKQQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Effect on ZAP70 phosphorylation in human Jurkat cells pre-incubated for 30 mins followed by anti-CD3/CD28 stimulation measured after 10 mins
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 671.13, ALogP 6.09, HBA 9, HBD 2, PSA 146.65, QED 0.2
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCn1nc(-c3ccccc3)oc1=O)CC2
InChIKey: FLGHEYRTVBXLCT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes in the presence of sigma1 receptor ligand (+)-pentazocine incubated for 120 mins by scintillation counting method
Measurement: Ki = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 409.49, ALogP 3.36, HBA 7, HBD 0, PSA 69.73, QED 0.53
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C(F)=C/CCS)NC1=O
InChIKey: XRHLECJNJSLFEN-OUPKMXIISA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 8.53 nM (pChEMBL 8.069999694824219)
Descriptors: MW 513.69, ALogP 2.21, HBA 8, HBD 4, PSA 112.55, QED 0.46
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: BQCFFTAPCHIXHE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 using p53 (317 to 320 residues) conjugated to AMC as substrate incubated for 45 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 310.31, ALogP 3.14, HBA 5, HBD 1, PSA 73.44, QED 0.75
Compound (SMILES): CCCCCCC(Sc1nc2ccc(NCc3ccc(Cl)c(Cl)c3)cc2s1)C(=O)O
InChIKey: LBMJGOMXIVRABF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Partial agonist activity at Gal4-fused PPARdelta LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.49, ALogP 7.73, HBA 5, HBD 2, PSA 62.22, QED 0.22
Compound (SMILES): CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1cc(Cl)ccc1Cl
InChIKey: TVNWEVJCEVEOML-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 428.3, ALogP 3.27, HBA 5, HBD 1, PSA 102.06, QED 0.81
Compound (SMILES): O=C(OCc1ccc(Cl)c(Cl)c1)N(c1ccccc1)C1CN2CCC1CC2
InChIKey: BLFDLFBLCZXAQW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 405.33, ALogP 5.23, HBA 3, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): CC(=O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIKey: CVSBXKYUXXFEGL-SFHVURJKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 473.92, ALogP 3.95, HBA 8, HBD 1, PSA 101.18, QED 0.4
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SC1CCCCC1
InChIKey: YNYNIHPTYGGERR-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 449.44, ALogP 4.05, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1cccs1
InChIKey: JMOKHAIQULTLPN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 552.08, ALogP 5.87, HBA 8, HBD 2, PSA 118.37, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(OP(=O)(Oc2ccccc2)c2ccccc2)cc1
InChIKey: NHZKQUURXQFXIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2619 nM (pChEMBL 5.579999923706055)
Descriptors: MW 389.37, ALogP 3.31, HBA 5, HBD 1, PSA 95.69, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccccc2)C3)n(C)c1=O
InChIKey: CUMFYHAXMMXANA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 9610 nM (pChEMBL 5.019999980926514)
Descriptors: MW 339.4, ALogP 0.49, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): O=C(O)/C=C1/CC(=O)N1
InChIKey: MOUMOHZFKYZERP-IHWYPQMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to alphaVbeta3 integrin receptor (unknown origin) incubated fro 30 mins by competitive solid-phase binding assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 127.1, ALogP -0.53, HBA 2, HBD 2, PSA 66.4, QED 0.37
Compound (SMILES): O=C(N1CCN(C(c2ccc(OCc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)CC1)n1cccn1
InChIKey: ZGNZWTTYFNVIQQ-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of FP-rhodamine probe binding to ABHD6 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 558.68, ALogP 6.42, HBA 6, HBD 0, PSA 59.83, QED 0.21
Compound (SMILES): CC(C)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CC2
InChIKey: NFJHLNVAXBXQAY-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to recombinant human progesterone receptor LBD by fluormone PL red-fluorescence polarization assay
Measurement: Ki > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.44, ALogP 4.16, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): Nc1nc(C(=O)NNC(=O)Nc2ccccc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: CRMCREHLUPUQAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 416.42, ALogP -0.04, HBA 8, HBD 5, PSA 187.12, QED 0.37
Compound (SMILES): C[C@H]1COc2cccnc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: LDMXIBBXEVPMOJ-JTQLQIEISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to recombinant human progesterone receptor LBD by fluormone PL red-fluorescence polarization assay
Measurement: Ki > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.32, ALogP 1.84, HBA 5, HBD 1, PSA 80.76, QED 0.87
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(C2)C3O
InChIKey: TUILFXWQRBKSAW-SYAUKOGISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 326.4, ALogP 1.87, HBA 4, HBD 4, PSA 104.03, QED 0.69
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4c(nnc4C(F)F)C3)cc1)C2=O
InChIKey: PXVGNWOIQRDFEX-YBEGLDIGSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 465.42, ALogP 2.59, HBA 7, HBD 1, PSA 120.41, QED 0.59
Compound (SMILES): CCc1nn2c(C(F)(F)F)cc(C)nc2c1-c1cc(F)c(OC)cc1F
InChIKey: OBRJWTUERCDKOF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin)
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 371.31, ALogP 4.57, HBA 4, HBD 0, PSA 39.42, QED 0.63
Compound (SMILES): Cc1ccc2nc(CSc3nnc(NC(=O)Nc4ccccc4F)s3)cc(=O)n2c1
InChIKey: DCZHLOGNFSXUCP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.5, ALogP 3.93, HBA 8, HBD 2, PSA 101.28, QED 0.36
Compound (SMILES): N#Cc1cnc2ccc(NC(=O)CC3CCSS3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: FCVXPCQHDKWFDB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of probe binding to HER2 (unknown origin) using rabbit reticulate lysate system after 1 hr by luminescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 565.1, ALogP 7.7, HBA 7, HBD 2, PSA 87.04, QED 0.21
Compound (SMILES): COc1ccccc1/C=C/C(=O)Nc1ccccc1C(=O)O
InChIKey: YAYQPACFPAHFBP-ZHACJKMWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of CA-induced increase in calcium influx incubated for 10 mins prior to CA addition by Fluo-4-AM dye based fluorescence assayy
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 297.31, ALogP 3.05, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): CCOc1ccccc1CN1CCc2cc(NC(=O)[C@H]3c4ccc(OC)nc4CCN3C(=O)CCCC(=O)O)ccc21
InChIKey: JBMPOTPSNDYUGB-WJOKGBTCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at RORgammaT (unknown origin) expressed in human Jurkat cells co-expressing human IL-17 ROR response element by luciferase reporter gene assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 572.66, ALogP 4.37, HBA 7, HBD 2, PSA 121.3, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cc2cccc(Br)c2)=N/OCc2ccccc2)cc1
InChIKey: TWQRCDNCCXDBSL-YYADALCUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 expressed in Escherichia coli GOLD BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.39, ALogP 3.85, HBA 5, HBD 2, PSA 110.85, QED 0.36
Compound (SMILES): CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)-c2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc2-3)[nH]1)c1ccccc1
InChIKey: WBHAAZURNDOMDJ-ATUXXYJQSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a con infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.3273 nM (pChEMBL 9.479999542236328)
Descriptors: MW 744.94, ALogP 8.05, HBA 6, HBD 2, PSA 104.46, QED 0.15
Compound (SMILES): CSc1cccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)c1
InChIKey: HLJJEZDIXSECHB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.61, ALogP 4.51, HBA 9, HBD 2, PSA 101.28, QED 0.32
Compound (SMILES): CCN(CC)c1ccc(C=O)c(OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: JPKHFBMAVTZROH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.53, ALogP 4.09, HBA 9, HBD 0, PSA 99.69, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccc4c(c3)OCCO4)cc21.O=C(O)C(F)(F)F
InChIKey: YKMZBPXSBYUTBW-ZFGDHOEWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 487.6, ALogP 3.91, HBA 6, HBD 4, PSA 105.84, QED 0.42
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3ccccc3OCC#C)nc(C)n2)cc1
InChIKey: OMKDQVYNIROINA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as reduction in production of H202 using acetylcholine as substrate incubated for 15 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 354.41, ALogP 4.14, HBA 4, HBD 0, PSA 44.24, QED 0.62
Compound (SMILES): COC(=O)CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O
InChIKey: NWICMXBOJMLOIB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 422.53, ALogP 3.06, HBA 5, HBD 0, PSA 59.08, QED 0.67
Compound (SMILES): C[C@]1(C(=O)O)CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: RNUYUEWIROQCAN-ZKPUSUNFSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 667.62, ALogP 6.61, HBA 4, HBD 1, PSA 91.75, QED 0.29
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCCC3CCCCC32)C(=O)[C@@]2(C)CO2)cc1
InChIKey: IJXUVRJYZJRYCL-BGPVXCRASA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 640.82, ALogP 2.4, HBA 8, HBD 3, PSA 138.6, QED 0.26
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[nH]1
InChIKey: JTWXYDJVWZMWOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 394.46, ALogP 3.54, HBA 5, HBD 2, PSA 96.85, QED 0.55
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: SYYQNYIBIFOCPS-FIBGUPNXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 JH1 domain (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.45, ALogP 2.87, HBA 7, HBD 3, PSA 113.08, QED 0.57
Compound (SMILES): O=C(CCC1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccc(Br)cc1)Nc1ccc(C(=O)NO)cc1
InChIKey: CDURLFYCCIFYGY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-LeuGlyLys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 585.84, ALogP 4.98, HBA 5, HBD 3, PSA 119.05, QED 0.2
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: NAQXRHXESYEFJR-FIBGUPNXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 JH1 domain (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 389.44, ALogP 1.33, HBA 7, HBD 3, PSA 130.15, QED 0.68
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIKey: VBYRFTDKKOLVDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 412.96, ALogP 3.81, HBA 4, HBD 2, PSA 89.26, QED 0.51
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: ROCSVJSPJGRGIX-MDWZMJQESA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC3/NCOR2 (395 to 489 residus) using Ac-peptide as substrate incubated for 60 mins by fluorometric method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 389.43, ALogP 3.99, HBA 3, HBD 3, PSA 84.22, QED 0.44
Compound (SMILES): Fc1ccc(OCCN2CCC(c3c[nH]c4ccc(F)cc34)CC2)c(-c2ccccc2)c1
InChIKey: VVBNOHKTIYSUDZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin transporter in rat brain tissue assessed as inhibition of [3H]-5-hydroxytryptamine reuptake
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 432.51, ALogP 6.37, HBA 2, HBD 1, PSA 28.26, QED 0.38
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: YITSGXWXTPWSDD-UEIGIMKUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 90 mins followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 0.1726 nM (pChEMBL 9.760000228881836)
Descriptors: MW 390.53, ALogP 3.85, HBA 3, HBD 4, PSA 68.95, QED 0.24
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2cccc(-c3cccnc3)c2)[nH]c2ccccc21
InChIKey: MHBOZNIUOZGNHA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-fusion tagged EGFR L858R/T790M/C797S triple mutant (unknown origin) (696 to 1022 residues) expressed in insect cells assessed as decrease in phosphorylation of ULight-poly-GT using poly-GT as substrate in presence of ATP
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 386.46, ALogP 3.54, HBA 4, HBD 2, PSA 83.27, QED 0.56