lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C)c2ccc(OC3CCN(C)CC3)cc2oc1=O
InChIKey: AXSXATQECYCTMF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometric Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 287.36, ALogP 2.88, HBA 4, HBD 0, PSA 42.68, QED 0.8
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4cccc(-c5ccoc5)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: NWOZMHXOJGIQFO-BHKYNAABSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse mu opioid receptor-1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding incubated for 60 mins by scintillation spectroscopic analysis
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 450.54, ALogP 4.12, HBA 7, HBD 1, PSA 81.01, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc(Cn3cc(-c4cccc(N)c4)nn3)cc2)cn1
InChIKey: MIIRGIJHJBFFEA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin) after 4 hrs by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 357.42, ALogP 3.65, HBA 6, HBD 1, PSA 78.85, QED 0.55
Compound (SMILES): CC(C)Cc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: UZZSGLAPZOOSMQ-ZHRQHTTBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-diprenorphine from mouse DOR expressed in CHO cell membranes by competitive radioligand binding assay
Measurement: Ki = 148.75 nM (pChEMBL 6.829999923706055)
Descriptors: MW 503.64, ALogP 3.35, HBA 6, HBD 3, PSA 94.92, QED 0.56
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc(C)cc1
InChIKey: DJHPJICVZYBURS-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 373.43, ALogP 2.27, HBA 5, HBD 1, PSA 102.06, QED 0.89
Compound (SMILES): NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3COCc3ccccc3)c2)s1
InChIKey: QEXVRBCRJKEFSB-IBGZPJMESA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 506.67, ALogP 3.41, HBA 7, HBD 1, PSA 106.77, QED 0.48
Compound (SMILES): CN(C)CCn1c(=O)n(C2CCOCC2)c2nc(-c3cnc4ccc(C#N)cn34)ncc21
InChIKey: UYXZIORNPODPGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 (866 to 1154 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.49, ALogP 1.69, HBA 10, HBD 0, PSA 106.27, QED 0.47
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: ZKHQWZAMYRWXGA-UHTZMRCNSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Agonist activity at human P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.18, ALogP -1.63, HBA 14, HBD 7, PSA 279.13, QED 0.2
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H]2CC[C@H](O)CC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: ONVNUBAXWAHVEF-WNVKXBHVSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human MOLT4 cells by ELISA
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 569.7, ALogP 2.12, HBA 7, HBD 4, PSA 146.36, QED 0.21
Compound (SMILES): Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@H]4CCCC[C@H]4C)CC3)s2)nc1
InChIKey: FUGSGMMXUVQDOY-NQIIRXRSSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.67, ALogP 3.95, HBA 9, HBD 2, PSA 100.86, QED 0.51
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: XAGWTCOYUCLTCH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 659.61, ALogP 7.95, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(CSc3ccc4nc(N)sc4c3)cc2)CC1
InChIKey: PVFJNZMMPKRHCY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 441.58, ALogP 4.2, HBA 7, HBD 1, PSA 85.52, QED 0.47
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O
InChIKey: GTCYWLXMJRCJNE-QFRSUPTLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using H4 peptide as substrate incubated for 25 mins in presence of [3H]-SAM by liquid scintillation counter method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 394.79, ALogP 1.16, HBA 8, HBD 4, PSA 126.65, QED 0.52
Compound (SMILES): O=C(NO)[C@@H]1C[C@H](O)CN1C(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: HPPQTJSDCSGPAX-GOTSBHOMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.51, ALogP 1, HBA 6, HBD 3, PSA 102.34, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: QPEUEORJEDJUHX-KZIIWPKASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 0.3631 nM (pChEMBL 9.4399995803833)
Descriptors: MW 1887.18
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1N[C@H]1CC[C@H](O)CC1.O=C(O)/C=C/C(=O)O
InChIKey: RHYFDPNCTZTSIK-JTYUGPCGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged human FLT3 cytoplasmic domain (564 to 993 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 453.59, ALogP 2.35, HBA 8, HBD 4, PSA 119.64, QED 0.5
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](N(C)c3cncnc3)C4)cc(C(C)C)c2)cn1
InChIKey: RALKOVHFGYUBAB-RUZDIDTESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged human TrkA expressed in baculovirus expression system using Tyr1 peptide as substrate after 1.5 hrs by FRET-based Z-LYTE assay
Measurement: IC50 = 326.3 nM (pChEMBL 6.489999771118164)
Descriptors: MW 466.59, ALogP 4.95, HBA 6, HBD 1, PSA 75.94, QED 0.44
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2nncc2C(N)=N1
InChIKey: XIOGEDRAOXMYRT-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET Based Assay: This assay is a Fluorescence Resonance Energy Transfer Assay (FRET) based assay. The substrate for this assay is an APP derived 13 amino acids peptide that contains the ‘Swedish’ Lys-Met/Asn-Leu mutation of the amyloid precursor protein (APP) beta-secretase cleavage site. This substrate also contains two fluorophores: (7-methoxycoumarin-4-yl) acetic acid (Mca) is a fluorescent donor with excitation wavelength at 320 nm and emission at 405 nm and 2,4-Dinitrophenyl (Dnp) is a proprietary quencher acceptor. The distance between those two groups has been selected so that upon light excitation, the donor fluorescence energy is significantly quenched by the acceptor, through resonance energy transfer. Upon cleavage by BACE1, the fluorophore Mca is separated from the quenching group Dnp, restoring the full fluorescence yield of the donor. The increase in fluorescence is linearly related to the rate of proteolysis.
Measurement: IC50 = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 390.38, ALogP 1.57, HBA 8, HBD 2, PSA 134.87, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIKey: NIHPKECMCOYBPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 0.25, HBA 5, HBD 3, PSA 138.67, QED 0.58
Compound (SMILES): CC(=O)N1CC[C@H]2c3cccc(-c4ccccc4)c3OC[C@]21C
InChIKey: OGIWVQQXVGAOAK-AZUAARDMSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-Pentazocine from human recombinant sigma2 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.39, ALogP 3.84, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: FLTIMXZSLYRKOV-QPFBIXMUSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human fibronectin binding to human integrin alpha5beta1 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 72.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1046.24
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3F)cc2c(=O)[nH]1
InChIKey: STXAYXIUQRNEBG-INIZCTEOSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 473.46, ALogP 1.59, HBA 6, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: DJSUCHMXQOIATH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK243 cell membrane
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 328.8, ALogP 2.54, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3cc4c(cc3C2)OCO4)CC1
InChIKey: CCMCQXPLCVUZML-RZDIXWSQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 373.5, ALogP 2.99, HBA 4, HBD 1, PSA 54.04, QED 0.88
Compound (SMILES): O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)cc(F)c2N1
InChIKey: FYHNJMPUXDFQCU-NRFANRHFSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal MetAP1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.84, ALogP 2.29, HBA 4, HBD 3, PSA 98.74, QED 0.62
Compound (SMILES): COC(=O)C1CC(=O)N(c2cc(C)c(S(N)(=O)=O)c(C)c2)C1
InChIKey: DDHTXLSWEKZONS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 326.37, ALogP 0.48, HBA 5, HBD 1, PSA 106.77, QED 0.81
Compound (SMILES): CN1CCN(c2nc(N)nc(CS(=O)(=O)c3ccccc3Cl)n2)CC1
InChIKey: WWPMYLXEYGNGDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A expressed in CHO-K1 cells incubated for 1.5 hrs by radioligand binding assay
Measurement: Ki = 11590 nM (pChEMBL 4.940000057220459)
Descriptors: MW 382.88, ALogP 0.83, HBA 8, HBD 1, PSA 105.31, QED 0.83
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIKey: GMPFGFALXNLDAY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE assessed as inhibition constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Lineweaver-Burk plot analysis
Measurement: Ki = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 603.81, ALogP 7.73, HBA 6, HBD 2, PSA 81.07, QED 0.13
Compound (SMILES): CC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: ZEEGVTKARNWBCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 491.62, ALogP 3.17, HBA 8, HBD 2, PSA 99.27, QED 0.44
Compound (SMILES): CC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1C
InChIKey: QTCFKQLUDHRFHP-UHFFFAOYSA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 286.16, ALogP 2.9, HBA 3, HBD 1, PSA 44.7, QED 0.86
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Sc2ccccc2)n2cc[nH]c(=O)c12
InChIKey: CZCLPQQQPGMBSG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 2 (344 to 455 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.54, ALogP 4.13, HBA 5, HBD 2, PSA 83.44, QED 0.5
Compound (SMILES): CCOC(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIKey: SKIWDLQLZWSHPQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 3-cyano-7-ethoxycoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.36, ALogP 2.92, HBA 3, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCN(C3CCCCC3)CC2)c1
InChIKey: VCXOANNNXFITEU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH using AAMCA as substrate by fluorescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 313.4, ALogP 3.01, HBA 4, HBD 0, PSA 56.57, QED 0.84
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3Cl)C2)cc1
InChIKey: AVJKBYLJCIHZOZ-YSURURNPSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 478.96, ALogP 2.12, HBA 6, HBD 2, PSA 131.16, QED 0.48
Compound (SMILES): CCCNC1CN(c2ccnc(N)n2)C1.O.O=C(O)/C=C/C(=O)O
InChIKey: UZVUVIRYRBXPBX-JITBQSAISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed on HEK293T cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 207.28, ALogP 0.25, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): O=C(O)c1ccc(COc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIKey: RUGMQHNOACFHCE-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 364.24, ALogP 5, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=C(NCc1ncccc1F)c1nc(CCNCC(F)(F)c2nc3ccccc3[nH]2)cs1
InChIKey: GMRQDQBAZDJHPW-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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 460.49, ALogP 3.41, HBA 6, HBD 3, PSA 95.59, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: OLHBXEZIERLLSY-AKEZKNPOSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.506 nM (pChEMBL 9.300000190734863)
Descriptors: MW 3699.22
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(=O)[nH]c(N)nc21
InChIKey: SWHLSVQEFGEDKB-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incubated for 3 hrs by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 325.33, ALogP 1.67, HBA 8, HBD 3, PSA 141.64, QED 0.51
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C(\F)CCS)OC1=O
InChIKey: MZKAWTJEZRTNAV-FVRXXJLXSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 514.67, ALogP 2.64, HBA 9, HBD 3, PSA 109.75, QED 0.42
Compound (SMILES): O=C(OCc1ccccc1)N(c1ccccc1)C1CN2CCC1CC2
InChIKey: QZTQQKQHRWQZMZ-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 336.44, ALogP 3.92, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): C[C@@H]1O[C@H](CNS(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: WRIRYERYALMTGC-CNYIRLTGSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecB assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 323.39, ALogP -1.1, HBA 7, HBD 4, PSA 116.09, QED 0.56
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)CCc1ccccc1
InChIKey: SPZCGNHTIWEWEO-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.88, ALogP 1.1, HBA 5, HBD 2, PSA 137.39, QED 0.74
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CCO)C[C@H]2c2ccc(F)c(F)c2)oc1Cl
InChIKey: CXSQMXRQOZZFLD-FHSNZYRGSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1 (unknown origin) by mobility shift assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 499.35, ALogP 3.89, HBA 6, HBD 3, PSA 92.32, QED 0.48
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(OCCCCCCN3CCc4ccccc4C3)cc2O)cc1
InChIKey: LIZMCFOGSREMCG-QGOAFFKASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 498.67, ALogP 6.35, HBA 5, HBD 1, PSA 53.01, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NC(=O)CCc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RRUCNIDBIJSCKU-LOTBSJHJSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using Tos-Gly-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 799.98, ALogP 2.96, HBA 8, HBD 7, PSA 201.85, QED 0.1
Compound (SMILES): COC1O[C@]2(CC[C@@H](NCC3CCCCC3)CC2)c2ccccc21
InChIKey: XDSZKZOLLACLGI-WQQJRXGJSA-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 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.48, ALogP 4.67, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1OC
InChIKey: FJADLCHMYSXDAL-ZHACJKMWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase9 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 451.55, ALogP 4.32, HBA 7, HBD 1, PSA 72.92, QED 0.54
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LZEFLOAJDPZJEH-IQXXSZHYSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human natural killer cells assessed as reduction in IL23/IL18-induced IFNgamma production incubated for 20 to 24 hrs by ELISA
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 1576.76
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C(C)C
InChIKey: NMUDZNRXZXDYEQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 282.35, ALogP 2.55, HBA 6, HBD 2, PSA 95.64, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC1CCC1)CN(CC(=O)N[C@@H](C)CN(CC(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FEPGCCQAGSSWRN-FBVSLTPNSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) by using (FITC)-labeled p53 peptide based fluorescence polarization competitive assay
Measurement: Kd = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1945.88
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2OCCOC2(c2ccccc2)c2ccccc2)CC1
InChIKey: UJRXZWAABVTTPQ-HHHXNRCGSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1D adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 444.58, ALogP 4.18, HBA 5, HBD 0, PSA 34.17, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)Cc2ccccc2)cc1Cl
InChIKey: KZUKWKADTYXYMJ-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.91, ALogP 0.68, HBA 6, HBD 3, PSA 143.63, QED 0.59
Compound (SMILES): Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3CCC3)CC2)cc1)c1ccccc1
InChIKey: ZSHWLWIWDHCAEQ-DGVXSHAUSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 468.64, ALogP 5.8, HBA 4, HBD 2, PSA 46.94, QED 0.41
Compound (SMILES): Nc1n[nH]c(N2CCC(N3CCCC(c4ccc(Cl)cc4)C3)CC2)n1
InChIKey: GGDCCIUNJVQZKW-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full-length C-terminal his-tagged human CHIT1 expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 360.89, ALogP 2.89, HBA 5, HBD 2, PSA 74.07, QED 0.88
Compound (SMILES): COc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)nc(N)n2)c(F)c1
InChIKey: CTKGVRLKMSOBAN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as decrease in ACh-induced channel currents at -60 mV holding potential by two electrode voltage clamp assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 416.46, ALogP 3.87, HBA 7, HBD 1, PSA 90.05, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: AUMNAEBFECYXIP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant full length human carbonic anhydrase-7 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 435.55, ALogP 2.88, HBA 4, HBD 1, PSA 83.71, QED 0.67
Compound (SMILES): CCc1ccc(N2C(=O)C(O)=C(C(C)=O)C2C2CCCCC2)cc1
InChIKey: BEQGFVPZWNNTIW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 327.42, ALogP 3.95, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CCN(C(=O)N1CC/C(=C\C#Cc2cccc(C)n2)C1)C(C)C
InChIKey: KASJXLSDMXYCFF-RQZCQDPDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 3-cyano-7-ethoxycoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 311.43, ALogP 3.22, HBA 2, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(C)C3)cc2oc1=O.Cl
InChIKey: WKLGHHHWYUHRMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometric Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 301.39, ALogP 3.13, HBA 4, HBD 0, PSA 42.68, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
InChIKey: QTGORSKTHIBLJT-FIVJMQNTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS-CoV-1 MPro
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 572.71, ALogP 3.05, HBA 5, HBD 4, PSA 133.47, QED 0.22
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCCCCCCCCCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: FCTFPNMRTWZMQN-HEVIKAOCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 584.89, ALogP 6.85, HBA 6, HBD 4, PSA 82.98, QED 0.1
Compound (SMILES): CCc1ccc2c3c1CCN(C)[C@H]3Cc1ccc(OC)c(OC)c1-2
InChIKey: FTEACBHSVWHXQR-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 323.44, ALogP 4.02, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COc1cccc(C(=O)/C=C2\C(=O)Nc3ccc(Cl)cc32)c1
InChIKey: FZSWTLJFYBLKDZ-ZROIWOOFSA-N
Target: Testis-specific chromodomain protein Y 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F8
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDY1 (1 to 65 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 313.74, ALogP 3.57, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H](C(=O)OC)C(C)C)c2cccnc21
InChIKey: UNNTVYGNDDMCIO-INIZCTEOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.44, ALogP 3.15, HBA 5, HBD 1, PSA 73.22, QED 0.59
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1
InChIKey: KEZUYSPKIWLHPD-XNFLFYSQSA-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 766.8, ALogP 4.02, HBA 11, HBD 5, PSA 240.11, QED 0.04
Compound (SMILES): COCC(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIKey: ZHDNEACRUBAOJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 520.66, ALogP 3.4, HBA 8, HBD 2, PSA 95.61, QED 0.39
Compound (SMILES): COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc(c2-4)OC3)[nH]1)c1cccnc1
InChIKey: XXLOAUBNHDVXJR-DVRRRLPWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a JFH1 (L31) infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 829.91, ALogP 6.12, HBA 11, HBD 4, PSA 205.99, QED 0.13
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)/C(Cc2cccc(Br)c2)=N/OC2CCCCO2)s1
InChIKey: QSMBKDUVUNNGOX-WSDLNYQXSA-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 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 504.39, ALogP 2.03, HBA 9, HBD 2, PSA 145.86, QED 0.33
Compound (SMILES): O=C(NCc1ccccn1)c1nc(CCNCc2nc3ccccc3[nH]2)sc1Cl
InChIKey: MRGSNDRDQHTQSP-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 426.93, ALogP 3.33, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(-n2cnnc2)cc1
InChIKey: OELCTJIZGKFGLQ-CCNCKIRNSA-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 803.83, ALogP 3.59, HBA 13, HBD 5, PSA 261.59, QED 0.03
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCC(C3CCCCC3)CC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: MPSXRNMCCMRBQE-ICNDMDOLSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 668.88, ALogP 3.18, HBA 8, HBD 3, PSA 138.6, QED 0.24
Compound (SMILES): CC(C)(C)C(=O)N1N=CC[C@@H]1c1ccccc1
InChIKey: NJQVSLWJBLPTMD-GFCCVEGCSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 2.99, HBA 2, HBD 0, PSA 32.67, QED 0.73
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccc(Br)cc2)CC1
InChIKey: AOLREIVQTUCULX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHO-K1 cell membranes after 1 hr by microbeta plate reader method
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 492.46, ALogP 5.95, HBA 3, HBD 0, PSA 26.79, QED 0.36
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NC(C)(C)C)cc12
InChIKey: MFKOWXPRDGJYSC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: TR-FRET Assay: Compound dilution series were prepared in DMSO via an approximately 3-fold serial dilution. Compound dilutions were added directly into white, low-volume assay plates (Perkin Elmer Proxiplate 384 Plus#6008280) using a Labcyte Echo in conjunction with Labcyte Access and Thermo Multidrop CombinL robotics. Compounds were then suspended in eight microliters (μL) of assay buffer (20 mM Sodium Phosphate, pH 6.0, 50 mM NaCl, 1 mM Ethylenediaminetetraacetic acid disodium salt dihydrate, 0.01% Triton X-100, 1 mM DL-Dithiothreitol) containing His-tagged bromodomain, Europium-conjugated anti-His antibody (Invitrogen PV5596) and Alexa-647-conjugated probe.The final concentration of 1× assay mixture contained 2% DMSO, 12 nM His tagged BRD4 (BDI_K57-E168) and 100 nM probe or 4 nM His tagged BRD4 (BDII_E352-M457) and 30 nM probe, and 1 nM Europium-conjugated anti-His-tag antibody, and compound concentrations in the range of: 49.02 μM-0.61 nM or 0.98 μM-0.15 nM.After a one-hour equilibration at room temperature, TR-FRET ratios were determined using an Envision multilabel plate reader (Ex 340, Em 495/520).
Measurement: Ki = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 501.63, ALogP 5.7, HBA 5, HBD 3, PSA 96.35, QED 0.33
Compound (SMILES): CCc1sc2nc(S(C)(=O)=O)nc(N[C@H](C)C(=O)O)c2c1-c1cccc(Oc2ccc(F)cc2)c1
InChIKey: GKAYHCBMJWZNSQ-CYBMUJFWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL (unknown origin) by fluorescence polarization assay
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 515.59, ALogP 5.14, HBA 8, HBD 2, PSA 118.48, QED 0.31
Compound (SMILES): Fc1ccc2c(c1)C1=NCCN1C(=S)S2
InChIKey: DRSAJGBPIBDTMY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.31, ALogP 2.28, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): Oc1ccc(-c2ccc(CNCCc3c[nH]c4ccc(Cl)cc34)o2)cc1
InChIKey: IQSHZXCDVNWAOT-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 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 366.85, ALogP 5.12, HBA 3, HBD 3, PSA 61.19, QED 0.41
Compound (SMILES): C[C@@H]1CCn2cnnc2-c2cccc(n2)NC(=O)c2ccccc2OC1
InChIKey: NTCRURVPYLHKGB-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant V5-tagged ASK1 (unknown origin) expressed in HEK293 cells assessed as reduction in ASK1 autophosphorylation at T838 residue after 1 hr by MSD assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 349.39, ALogP 3.01, HBA 6, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): COCc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)ccc1C(N)=O
InChIKey: JTJPHALUBHQPRG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 416.53, ALogP 3.38, HBA 5, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)C3COC3)CC2)n1
InChIKey: MWACVNXNASZGTB-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full-length C-terminal his-tagged human CHIT1 expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 376.89, ALogP 1.95, HBA 6, HBD 2, PSA 83.3, QED 0.8
Compound (SMILES): CCn1ncc(-c2nc3c(CC4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIKey: HQDBDXZOWDIWKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Biochemical Assay: The PI3-Kinase biochemical assay was optimized using the HTRF kit provided by Upstate (Millipore). The assay kit contains six reagents: 1) 4× Reaction Buffer; 2) native PIP2 (substrate); 3) Stop (EDTA); 4) Detection Mix A (Streptavidin-APC); 5) Detection Mix B (Eu-labeled Anti-GST plus GST-tagged PH-domain); 6) Detection Mix C. In addition, the following items were obtained or purchased; PI3Kinase (alpha 14-602, beta 14-603, gamma 14-558 and delta 14-604 from Upstate; Millipore), dithiothreitol (Sigma, D-5545), Adenosine-5′ triphosphate (InVitrogen, Cat#AS001A), native PIP3 (PI(3,4,5)P3, diC8, H+, CELLSIGNALS, INC. Cat #907) DMSO (Sigma, 472301).PI3Kinase Reaction Buffer is prepared by dilution the stock 1:4 with de-ionized water. DTT, PIP2 and Biotin-PIP3 were added to 1536 assay plate at a final concentration of 5 mM, 5 mM and 25 nM on the day of use. Enzyme addition and compound pre-incubation are initiated by the addition of 1.25 ul of PI3K (at twice its final concentration) in the 1× reaction buffer to all wells using a BioRaptor. Plates are incubated at room temperature for 15 minutes. Reactions are initiated by addition of 1.25 ul of 2× substrate solution (PIP2 and ATP in 1× reaction buffer) using BioRaptor. Plates are incubated in humidified chamber at room temperature for one hour. Reactions are quenched by addition of 0.625 uL of stop solution to all wells using the BioRaptor. The quenched reactions are then processed to detect product formation by adding 0.625 uL of Detection Solution to all wells using the BioRaptor (Detection mix C, Detection Mix A, and Detection Mix B combined together in an 18:1:1 ratio prepared 2 hours prior to use). Following a one hour incubation in the dark, the HTRF signal is measured on the Envision plate reader set for 330 nm excitation and dual emission detection at 620 nM (Eu) and 665 nM (APC).
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 437.55, ALogP 2.37, HBA 8, HBD 0, PSA 90.96, QED 0.61
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn([C@@H]2CCCN(C(=O)/C=C/CO)C2)c1N
InChIKey: LBHJIGUWWMPNNW-NKEDHYFDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR cytoplasmic domain expressed in baculovirus expression system using FITC-C6-KKAEEEEYFELVAKK-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 497.5, ALogP 3.01, HBA 7, HBD 3, PSA 136.7, QED 0.43
Compound (SMILES): CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(=O)[nH]ccn23)c1
InChIKey: UETQFSCWDMJWMM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 bromodomain 1 long isoform (N44 to E168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.47, ALogP 4, HBA 6, HBD 1, PSA 93.53, QED 0.47
Compound (SMILES): C[C@H]1CCc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: NPUBJZHUTUOHAP-NSHDSACASA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.35, ALogP 3.14, HBA 3, HBD 1, PSA 58.64, QED 0.87