lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(NC(=O)NC[C@@H](C)OCC2CC2)sc1C#Cc1ccncc1
InChIKey: MUCBGWQDHLDMPA-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 370.48, ALogP 3.18, HBA 5, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): CNc1cccc(COc2ccc(CN3CCCc4cccc(NC(=O)c5cc6sccc6n5C)c43)cc2)c1
InChIKey: XLVIYUFZFWNRKZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 536.7, ALogP 7.07, HBA 6, HBD 2, PSA 58.53, QED 0.22
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1OC(C(=O)O)c1c(Cl)ccc(F)c1Cl
InChIKey: HVZIECLXHKGVJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 480.33, ALogP 4.1, HBA 7, HBD 3, PSA 115.29, QED 0.46
Compound (SMILES): Oc1c(C(c2ccc(F)cc2)N2CCCCC2)ccc2nccnc12
InChIKey: XNUGWXBGKFSBND-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 337.4, ALogP 4.05, HBA 4, HBD 1, PSA 49.25, QED 0.78
Compound (SMILES): NC(=O)c1n[nH]nc1-c1ccc(F)c(F)c1
InChIKey: DHWQXMKOVSPSKI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli M15 incubated for 1 hr by UV-Vis spectrophotometric method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 224.17, ALogP 0.85, HBA 3, HBD 2, PSA 84.66, QED 0.79
Compound (SMILES): O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cc1)c1cc2[nH]ncc2cc1F
InChIKey: NTFPDUXSSJGZHV-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 636.62, ALogP 6.44, HBA 4, HBD 1, PSA 86.37, QED 0.14
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]ncc34)c(F)c2)no1
InChIKey: PWCAUUQVQHKESJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 0.292 nM (pChEMBL 9.539999961853027)
Descriptors: MW 410.41, ALogP 4.82, HBA 6, HBD 3, PSA 117.96, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: OJLPYKMHLSWSNR-DLCHSWNNSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1225.52
Compound (SMILES): Cc1ccc(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)cn1
InChIKey: LUOJOSNFTABOEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B1 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 451.41, ALogP 4.7, HBA 4, HBD 3, PSA 99.77, QED 0.41
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)N5CCC(CCN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)CC3)c12
InChIKey: ZUODKONSNNHSAJ-AMLBMYBGSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of recombinant human N-terminal GST-tagged IRAK1 (194 to 712 residues) expressed in baculovirus expression system using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate measured after 240 mins by mobility shift assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 878.09, ALogP 3.35, HBA 13, HBD 2, PSA 176.11, QED 0.25
Compound (SMILES): COc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1C1CC(C)(C)C1
InChIKey: CVQIDGUTJWLBBE-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 (1 to 547 residues) expressed in HEK293F cells using 2 uM AMP as substrate by rapidfire mass spectrometry assay
Measurement: IC50 < 62 nM (pChEMBL 7.208000183105469)
Descriptors: MW 302.33, ALogP 1.43, HBA 5, HBD 2, PSA 100.73, QED 0.89
Compound (SMILES): COc1c(C(=O)O)ccc2c3n(nc12)[C@@H]1[C@H](C3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: AJVHPFSTOSQFKH-NFCLTKQRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: AlphaScreen Assay: 15 μL of compound in 20% DMSO (serial pre-dilutions of compound are done in 100% DMSO) is pipetted to the wells of a white OptiPlate-96 (Perkin Elmer). A mix consisting of 20 nM GST-MDM2 protein (aa 23-117) and 20 nM biotinylated p53 wt peptide (encompassing aa 16-27 of wt human p53, amino acid sequence QETFSDLWKLLP-Ttds-Lys-Biotin, molecular weight 2132.56 g/mol) is prepared in assay buffer (50 mM Tris/HCl pH 7.2; 120 mM NaCl; 0.1% bovine serum albumin (BSA); 5 mM dithiothreitol (DTT); 1 mM ethylenediaminetetraacetic acid (EDTA); 0.01% Tween 20). 30 μL of the mix is added to the compound dilutions and incubated for 15 min at rt while gently shaking the plate at 300 rounds per minute (rpm). Subsequently, 15 μL of premixed AlphaLISA Glutathione Acceptor Beads and AlphaScreen Streptavidin Donor Beads from PerkinElmer (in assay buffer at a concentration of 10 μg/mL each) are added and the samples are incubated for 30 min at rt in the dark (shaking 300 rpm). Afterwards, the signal is measured in a PerkinElmer Envision HIS Multilabel Reader using the AlphaScreen protocol from Perkin Elmer.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 607.47, ALogP 6.01, HBA 6, HBD 2, PSA 96.69, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(C)c4)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIKey: RRUOJPVQGCHYCR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 480.5, ALogP 4.26, HBA 7, HBD 3, PSA 143.43, QED 0.26
Compound (SMILES): C=CCN1CCN(CC2Cc3cc(-c4ccccc4)ccc3O2)CC1
InChIKey: NBRIRKLUFVZTEF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 3.46, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21)NO
InChIKey: JBFFDSGEOZGWCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta incubated for 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 454.53, ALogP 2.28, HBA 9, HBD 3, PSA 125.63, QED 0.24
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)Nc2cc(S(=O)(=O)NC3CC3)ccc2C)cc1OC.O=C(O)C(F)(F)F
InChIKey: BIWIBQLEPQPCAT-VQIWEWKSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 599.75, ALogP 3.61, HBA 7, HBD 5, PSA 158.71, QED 0.18
Compound (SMILES): COc1ccc2cc(C(C)C(=O)Nc3cc(C)ccn3)ccc2c1
InChIKey: QUOGFPPPCZTQAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Displacement of tracer K5 from N-terminal nanoluciferase-tagged RIOK2 (unknown origin) expressed in HEK293 cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 320.39, ALogP 4.29, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): O=c1[nH]nc(-c2ccc(C(F)F)cc2)o1
InChIKey: WYEJQCNOFQQWSC-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 212.16, ALogP 1.97, HBA 3, HBD 1, PSA 58.89, QED 0.83
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CCCCc3cc(Cl)ccc32)CC1
InChIKey: MAIQCWBTEGTVDC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.92, ALogP 4.73, HBA 2, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3c[nH]cn3)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N2)NC1=O
InChIKey: YVIIHEKJCKCXOB-MBWHYQHISA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Inhibition of recombinant rat SK2 expressed in HEK293 cells assessed as decrease in intracellular calcium level at membrane potential -120 mV for 50 ms followed by 400 ms voltage ramp to 60 mV by whole cell patch clamp method
Measurement: EC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 2027.38
Compound (SMILES): O=S(=O)(NCCNc1cc(-c2[nH]c(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1ccc(C(F)(F)F)cc1
InChIKey: NAENROKIPPSKSN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 13210 nM (pChEMBL 4.880000114440918)
Descriptors: MW 579.6, ALogP 5.92, HBA 6, HBD 4, PSA 120, QED 0.16
Compound (SMILES): COc1cc2c(c(OC)c1OC)CN(CCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2
InChIKey: ILPWLYAMLWCADV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [125I]-RHM-4 from sigma 2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 3184 nM (pChEMBL 5.5)
Descriptors: MW 489.57, ALogP 3.69, HBA 9, HBD 0, PSA 84.92, QED 0.44
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(-c3cnn(CC(C)(C)O)c3)nc(N3CCOC[C@@H]3c3ccccc3)c2c1
InChIKey: SUFVOUWYHJXPBW-AREMUKBSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 524.63, ALogP 5.11, HBA 9, HBD 1, PSA 102.33, QED 0.33
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4ccc(O)cc4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: AHVMRKLTAIPBML-NRFANRHFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 469.59, ALogP 3.95, HBA 7, HBD 2, PSA 83.28, QED 0.44
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NC[C@@H]2CN(C)CCO2)cc1Cl
InChIKey: CFQCGXUAGOJKPS-ZWKOTPCHSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 505.02, ALogP 1.77, HBA 9, HBD 3, PSA 112.08, QED 0.47
Compound (SMILES): COc1cncc(C(=O)Nc2c[nH]nc2C(=O)Nc2ccc3c(c2)CCNC3)c1
InChIKey: CCSVQSCQCYYUNI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 392.42, ALogP 1.96, HBA 6, HBD 4, PSA 121.03, QED 0.53
Compound (SMILES): COc1cc(NC(=O)[C@@H](N)CCc2ccccc2)ccc1-c1cn[nH]c1
InChIKey: ONZAMBWLADUDER-SFHVURJKSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide substrate by caliper assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 350.42, ALogP 2.98, HBA 4, HBD 3, PSA 93.03, QED 0.61
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NCC1CCN(Cc2ccc(OC)cc2)CC1
InChIKey: WNRSNGYSTQQFNW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 93.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 407.52, ALogP 3.26, HBA 5, HBD 3, PSA 82.28, QED 0.56
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CCC1
InChIKey: JOQXVIOUNWJRIL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 276.7 nM (pChEMBL 6.559999942779541)
Descriptors: MW 599.76, ALogP 4.81, HBA 9, HBD 4, PSA 130.16, QED 0.17
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N(C)[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: QPFKBUOEZRXXJC-IHMJGMBXSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 3574.08
Compound (SMILES): COc1cccc(C(C)NC(=O)c2ccc3c(c2)OCc2cnccc2-3)n1
InChIKey: AEVCWYWUPQHFFI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 361.4, ALogP 3.54, HBA 5, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): CN(c1ccccc1)c1ccccc1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: BLGHGIRKBOIFGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 369.47, ALogP 4.91, HBA 2, HBD 2, PSA 48.13, QED 0.51
Compound (SMILES): Fc1ccc(C(Cn2ccnc2)OCc2nc3ccccc3s2)c(F)c1
InChIKey: UJMVPXXTQPZCBP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 371.41, ALogP 4.73, HBA 5, HBD 0, PSA 39.94, QED 0.49
Compound (SMILES): CC(C)(c1ccc(OCc2ncc(NS(C)(=O)=O)s2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIKey: NMNAGRQSAZXDRY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of AR in human LNCAP cells transfected with PSA reporter gene assessed as inhibition of R1881-induced PSA luciferase activity pretreated for 1 hr followed by R1881 addition and measured after 24 hrs by luciferase assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 540.49, ALogP 5.56, HBA 7, HBD 1, PSA 101.31, QED 0.34
Compound (SMILES): Cc1cc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c2c1
InChIKey: IAGWIYKLCVSDPK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.74, ALogP 4.71, HBA 2, HBD 3, PSA 65.12, QED 0.65
Compound (SMILES): CC(C)(c1ccc(OCc2cnc(NS(C)(=O)=O)nc2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIKey: TWBJSEFNNSAKJA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of AR in human LNCAP cells transfected with PSA reporter gene assessed as inhibition of R1881-induced PSA luciferase activity pretreated for 1 hr followed by R1881 addition and measured after 24 hrs by luciferase assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 535.45, ALogP 4.9, HBA 7, HBD 1, PSA 114.2, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](C)C(=O)O
InChIKey: BIOTYWHDGBILLD-KCODUONZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1630.87
Compound (SMILES): Oc1ccc(C(Cn2cnnc2)=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIKey: ISHXLXBGWXDLTG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase incubated for 30 mins using fluorometric substrate 7-methoxy-4-trifluoromethylcoumarin in presence of NADPH cofactor mix by fluorometric assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.42, ALogP 4.05, HBA 6, HBD 3, PSA 91.4, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(N)=O
InChIKey: ZTCNECLWBSEGTQ-QGYPRGEPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Substrate activity at ENT1 in human BXPC-3 cells assessed as inhibition of cell growth pretreated with ENT1 inhibitor nitrobenzylthioinosine for 5 mins measured after 72 hrs by SRB assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 772.03, ALogP 1.04, HBA 9, HBD 8, PSA 247.63, QED 0.08
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCC(F)F)[C@@H](O)[C@H]1O
InChIKey: IXDUYFCEDCWAOL-FLNNQWSLSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 344.28, ALogP -1.59, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)c(Cc1ccc(F)cc1)cn2CCCCCC(=O)NO
InChIKey: RJHWBWWGFQOMQF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 449.53, ALogP 5.71, HBA 5, HBD 2, PSA 80.29, QED 0.19
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C1CCNCC1)C(N)=O
InChIKey: ACDXOVOYAHGXRI-LETRWZBTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from GHS-R1a (unknown origin) expressed in human HEK293 cells incubated for 20 mins by gamma scintillation counting method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 798.99, ALogP 2.97, HBA 8, HBD 7, PSA 210.43, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN[C@H]([C@@H](N)Cc1ccc(O)cc1)C(F)(F)F)C(=O)O
InChIKey: OETDPZYJAJJPFK-TUGCOKMYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by luminescence-based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 609.65, ALogP 1.24, HBA 7, HBD 7, PSA 182.88, QED 0.15
Compound (SMILES): Cc1cc2c(C)c(NC(=O)c3cccnc3N)ccc2[nH]1
InChIKey: IOCUXQOTKGICNR-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 20 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 280.33, ALogP 3.01, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): Fc1ccc(CNC2CCN(Cc3ccccc3)C2)cc1
InChIKey: IQOXJBXAAJLNTO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 284.38, ALogP 3.19, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ncc(F)cn2c1=O)c1ccc(Cl)cc1
InChIKey: VFNZMEPGOFVBLW-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 349.75, ALogP 1.56, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): O=C(NO)c1cnc(NC2(c3c(F)cccc3F)CC2)c(F)c1
InChIKey: AMPFSCNKKZVPGC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using luminescent substrate by HDAC-Glo assay
Measurement: IC50 = 0.425 nM (pChEMBL 9.369999885559082)
Descriptors: MW 323.27, ALogP 2.72, HBA 4, HBD 3, PSA 74.25, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccc(C(c2c(O)ccc3[nH]ncc23)N2CCCCC2)cc1
InChIKey: NQNKVBYCSGVFAK-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 352.39, ALogP 3.75, HBA 5, HBD 2, PSA 95.29, QED 0.55
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1-c1ccn(Cc2ccccc2OC)c1
InChIKey: YWKOLGJPHIBRNO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 416.48, ALogP 4.95, HBA 6, HBD 0, PSA 62.58, QED 0.4
Compound (SMILES): O=C(O)CC1(C(=O)NCc2cc3ccccc3s2)Cc2ccccc2C1
InChIKey: PXYMENZKCLGJNY-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 365.45, ALogP 3.78, HBA 3, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1cccc(Cl)c1
InChIKey: XQSVRQMXAKAXBC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 309.71, ALogP 2.7, HBA 5, HBD 0, PSA 64.85, QED 0.54
Compound (SMILES): Cc1cc2nc(N3CCN(Cc4ccc(OC(F)F)cc4F)CC3)c(NC(C)C)nc2cn1
InChIKey: GVFKYRPNRSORAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.5, ALogP 4.22, HBA 7, HBD 1, PSA 66.41, QED 0.57
Compound (SMILES): CC(C)SC[C@@H]1[C@@H](O)[C@H]2[C@H](C(=O)O)[C@H]2[C@]1(N)C(=O)O
InChIKey: DSQKRTLZZWIIIR-NZHJENJMSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human recombinant mGlu2 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 289.35, ALogP -0.15, HBA 5, HBD 4, PSA 120.85, QED 0.55
Compound (SMILES): O=C(O)c1ccccc1/C=N/n1c(Cc2ccc3ccccc3c2)n[nH]c1=S
InChIKey: VYAQFNKZLHENBB-LPYMAVHISA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human Glyoxalase-1 expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 388.45, ALogP 4.27, HBA 5, HBD 2, PSA 83.27, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cccc(/N=N/c2ccc(O)c3ncccc23)c1
InChIKey: OJCJOFQKFWJAQQ-VHEBQXMUSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged Glyoxalase-1 (Ala2 to Met184 residues) using glutathione and methylglyoxal as substrates preincubated for 15 mins followed by enzyme addition by double beam UV-vis spectrophotometric method
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 328.35, ALogP 3, HBA 6, HBD 2, PSA 118, QED 0.72
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCC(=O)NO)cc3C2)c(O)cc1O
InChIKey: HWHOXINBNOJDGW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90a (unknown origin)
Measurement: IC50 = 123.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 427.46, ALogP 2.6, HBA 6, HBD 5, PSA 139.2, QED 0.35
Compound (SMILES): COc1ccc2c(CCCCN3C4CCCC3CCC4)cccc2c1
InChIKey: ZAOPZPCYTORJIT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 337.51, ALogP 5.58, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: LNUWTWASWGULHX-NGBPWGJFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1225.52
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCNC(=O)c2ccc(-c3cnc(NCc4ccco4)n4cnnc34)cc2)C(C)(C)C)cc1
InChIKey: PPNNFXIBKLCMTI-WXEAQWFJSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Displacement of UNC5114-biotin tracer ligand from N-terminal 6His-tagged EED (1 to 441 residues) (unknown origin) expressed in Escherichia coli Rosetta2 BL21(DE3)pLysS cells measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 832.99, ALogP 4.75, HBA 13, HBD 5, PSA 208.98, QED 0.09
Compound (SMILES): c1cc2cc(-c3n[nH]c4ccc(-c5cncc(OCCN6CCCC6)c5)cc34)[nH]c2cn1
InChIKey: SGGLSAMSKAFDQZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.51, ALogP 4.64, HBA 5, HBD 2, PSA 82.72, QED 0.41
Compound (SMILES): Fc1ccc(-c2cccc3[nH]c(-c4n[nH]c5ncc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)cc1
InChIKey: SPODBKWTKAOEQS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.6, ALogP 6.96, HBA 4, HBD 2, PSA 73.49, QED 0.27
Compound (SMILES): COCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccnc5)nn5c4CCCC5)n3)cc2)CC1
InChIKey: QTCKKBVCNODAKT-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 R206H mutant using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 510.65, ALogP 4.25, HBA 9, HBD 1, PSA 84.23, QED 0.38
Compound (SMILES): COc1cc2ncc(C(=O)N(C)C)c(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: GQMSZQRRWWHXPQ-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Binding affinity to MTH1 in human K562 cells assessed as thermal stabilization preincubated for 30 mins followed by heating at 52 degree C for 3 mins by CETSA-based Western blot analysis
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 403.84, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)C1=O
InChIKey: PXKVDJONXZSCHP-FVSZKLDUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOP (unknown origin) expressed in SH-SY5Y cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1450.9
Compound (SMILES): Cc1cc2nc(N3CCC(Oc4ccc(OC(F)F)cc4F)CC3)c(N[C@H]3CCOC3)nc2cn1
InChIKey: TUCDKGMNNMIXHT-HNNXBMFYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.5, ALogP 4.32, HBA 8, HBD 1, PSA 81.63, QED 0.53
Compound (SMILES): COc1cc(C2CCCCN2C)ccc1Nc1ncc2c(n1)-c1ccc(C)cc1NC(=O)N2
InChIKey: KRKWYUIFBUTIGU-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by by Lanthascreen assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 444.54, ALogP 5.32, HBA 6, HBD 3, PSA 91.41, QED 0.5
Compound (SMILES): Cn1cc(-c2cc(C(C)(C)O)ccc2Oc2ccc(F)cc2F)c2cc(C(=O)NCCCCCCC(=O)NO)[nH]c2c1=O
InChIKey: REHHQXJAWXFUSZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 596.63, ALogP 5.02, HBA 7, HBD 5, PSA 145.68, QED 0.09
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1nnc(C(C)(C)C)s1
InChIKey: CQNINIIWBBPWIR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using fluorescein-labeled polyGAT peptide substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.58, ALogP 4.01, HBA 9, HBD 2, PSA 110.51, QED 0.45
Compound (SMILES): CCc1cc(-c2nnc(O)n2-c2ccc(CN3CCN(CC4CCN(C(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)CC4)CC3)cc2)c(O)cc1O
InChIKey: GLPKZFISBRMPOE-QNGWXLTQSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant human BRD4 BD1 and BD2 expressed in Escherichia coli BL21 incubated for 2 hrs under shaking condition by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 875.5, ALogP 7.17, HBA 14, HBD 3, PSA 161.26, QED 0.13
Compound (SMILES): c1csc(-c2cncc3[nH]c(-c4n[nH]c5ncc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)c1
InChIKey: VVOUQWHSSDLVNZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 506.64, ALogP 5.97, HBA 7, HBD 3, PSA 108.06, QED 0.25
Compound (SMILES): O=c1cc(OCCCn2cc(Cn3nnc4ccccc43)nn2)c2ccccc2o1
InChIKey: XMXRNHMETNSBBP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 402.41, ALogP 2.65, HBA 9, HBD 0, PSA 100.86, QED 0.3
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1F
InChIKey: GFKMHAHEMAPTIP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR d746-750 mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 705.12, ALogP 7.15, HBA 10, HBD 2, PSA 140.98, QED 0.07
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1c(F)ccc(F)c1Cl
InChIKey: YZDHMNSJTDELSQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 587.85, ALogP 7.28, HBA 3, HBD 2, PSA 79.29, QED 0.21
Compound (SMILES): CCC(C)/N=C(\C)c1c(O)c2ccccc2[nH]c1=O
InChIKey: ZUZPMWYBMYIBRL-MHWRWJLKSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 2.84, HBA 3, HBD 2, PSA 65.45, QED 0.83
Compound (SMILES): O=P(O)(O)C(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)c1nn[nH]n1
InChIKey: FXDOSQWZMWBRDY-CLBLVCIUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Biochemical Assay: Assay Reaction ConditionsAssay Volume: 70 μlReaction Volume: 50 μlCD73: 0.3208 nMAMP: 15 μMAssay Buffer: 25 mM Tris-HCL, pH 7.4, 0.01% Brij-35, 0.01% BSA, 5 mM MgCl2Assay Procedure:Used 384 clear plate.Made dose titration of testing compounds in assay buffer, 10 points ½ log titrations in duplicates starting at 100 μM.Added 25 μl of CD73 to each well for a final concentration of 320 pM.Incubated at RT for 15 min.Added 25 μl of AMP to each well for a final concentration of 15 μM.Incubated at RT for 10 min.Added 10 μl of Malachite Green Reagent A, incubate at RT for 10 min.Added 10 of Malachite Green Reagent B, incubate at RT for 45 min.Read the Absorbance on Envision plate reader using excitation filter: Cy5 620 nM.The ability of the compounds disclosed herein to inhibit CD73 activity was quantified and the respective IC50 values were determined.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 531.85, ALogP -0.14, HBA 13, HBD 6, PSA 226.54, QED 0.16
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccccc4C(=O)O)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: BHZDHXCSQLCYPB-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 451.53, ALogP 5.66, HBA 3, HBD 2, PSA 86.29, QED 0.41
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2ccccn2)CC1
InChIKey: ZDVAUXKXVCYRLD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR N1303K mutant (unknown origin) expressed in rat FRT cells assessed as increase in VX-770-stimulated chloride current in presence of forskolin by short circuit method
Measurement: EC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 362.48, ALogP 3.21, HBA 4, HBD 2, PSA 53.18, QED 0.75
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2cc1OCC(C)O
InChIKey: GFIFMJWBJIGJFQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition Assay: A study on inhibition of protein kinases activity at in vitro biochemical levelMaterial and method: kinases such as c-Met, VEGFR-2, Axl and RET, obtained from Invitrogen; HTRF KinEASE; TK kit (Cisbio Company); 384-well plate (Greiner Company); ATP (Sigma Company), MgCl2 (Sigma Company); PHERAstar FS multifunctional plate reader (BMG Company); conventional centrifuge (StaiteXiangyi Company); incubator (Binder Company). Dilution and storage of compounds: depending on solubility, the test compounds are prepared as stock solutions of 0.5-10 mmol/L with dimethyl sulphoxide (DMSO), and aliquots of the stock are stored at −20° C.;Preparation of working solution of the compounds: Before test, aliquots of the compounds are removed from the refrigerator, and diluted with pure DMSO to 50× of the level needed; and then the compounds are diluted with deionized water to 4× of the level needed;Preparation of 1.33× enzymatic buffer: 5× enzymatic buffer (from HTRF kit) is diluted to 1.33× with deionized water, and appropriate components of the final level 1.33× are added: 1.33 mmol/L dithiothreitol (DTT) and 1.33 mmol/L MgCl2;Preparation of kinase working solution: Met is diluted to 2× final level required, 0.2 ng/μL, with 1.33× enzymatic buffer;Preparation of substrate working solution: the substrate labeled with biotin (from HTRF kit) and ATP (10 mM) are diluted with 1.33× enzymatic buffer to prepare a mixture at 4× of the final level required;Preparation of the testing working solution: Streptavidin-XL665, 16.67 μmol/L is diluted with HTRF test buffer to 4× of the final level required, and then mixed with antibody-Cryptate of the same volume (both from the HTRF kit).Enzymatic reaction step: 4 μl of kinase working solution is added to each well of the low volume 384-well plate. Meanwhile, 4 μL 1.33× enzymatic buffer is added as the negative control. 2 μL compound working solution is added into each well, and 2 μL 8% DMSO in water is added as zero compound level control (i.e., positive control). At 25° C. (or 30 C), incubate for 5-10 min; add 2 μL substrate working solution into each well to initiate the enzymatic reaction. Allow to react while shaking at 25° C. (or 30° C.) for 15-60 min.
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 596.59, ALogP 6.72, HBA 8, HBD 3, PSA 118.59, QED 0.17
Compound (SMILES): COc1cc2ncnc(Nc3cnc(OCCC4CC4)nc3)c2cc1OCC1CCNCC1
InChIKey: PLIIPGVTCVYGIU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 450.54, ALogP 3.73, HBA 9, HBD 2, PSA 103.31, QED 0.48
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC1Cc2ccccc2C1)C(=O)N[C@H](CCCCN)C(=O)N1CCOCC1
InChIKey: NHKRMNZAOJHYQE-XWHIBYANSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 5 hrs by One-Glo luciferase assay
Measurement: EC50 > 1 nM (pChEMBL 9)
Descriptors: MW 648.85, ALogP 1.47, HBA 7, HBD 5, PSA 154.89, QED 0.16
Compound (SMILES): COc1cc(C(=O)N2CCc3c(-c4ccccc4)cccc32)ccc1CNCCO
InChIKey: SBBYNJFHJDJZJK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 132.8 nM (pChEMBL 6.880000114440918)
Descriptors: MW 402.49, ALogP 3.65, HBA 4, HBD 2, PSA 61.8, QED 0.59
Compound (SMILES): Cc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccn1
InChIKey: JDORYKFMJRUMSF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 4.35, HBA 6, HBD 1, PSA 86.47, QED 0.53
Compound (SMILES): CN(C)S(=O)(=O)Nc1cccc(-c2nc(/C=C3\SC(NCC4(CO)CCCC4)=NC3=O)cs2)c1
InChIKey: MNLCMQJUWAFGET-WQRHYEAKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 521.69, ALogP 3.14, HBA 8, HBD 3, PSA 123.99, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ccccc4Cl)cc3C3(CCN(C(C)=O)CC3)C2C)cc1
InChIKey: NSPKPBVUVFCVKY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 582.12, ALogP 4.76, HBA 5, HBD 1, PSA 96.02, QED 0.45
Compound (SMILES): Cc1ccc(/C=C/c2ncccc2/C=N/O)cc1
InChIKey: AAIJWTIQMRUEPX-WRFVMNGSSA-N
Target: Fibroblast growth factor 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV9
Assay: Inhibition of FGF23 (unknown origin)-mediated activation of FGFR/alpha-Klotho transfected in HEK293T cells cotransfected with ERK luciferase reporter measured after 5 hrs by dual-luciferase reporter assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 238.29, ALogP 3.37, HBA 3, HBD 1, PSA 45.48, QED 0.51
Compound (SMILES): COc1c(C)n(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)cc2)ccc1=O
InChIKey: BWSZQGOOKSOQIM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells preincubated for 5 mins followed by forskolin-stimulation and measured after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 381.48, ALogP 2.46, HBA 5, HBD 0, PSA 54.78, QED 0.82
Compound (SMILES): O=C(Nc1ccc(Cl)cc1F)C(=O)N1CCC=C(c2ccnc3ccc(F)cc23)CC1
InChIKey: IGYGTIAFIHLGOW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.87, ALogP 4.81, HBA 3, HBD 1, PSA 62.3, QED 0.58
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)NCc1ccccc1Cl
InChIKey: ZGIAIMQJHKBNGC-SVBPBHIXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 742.32, ALogP 2.76, HBA 8, HBD 6, PSA 203.62, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O)C1=O
InChIKey: CZGMMSJLNUHBJZ-ZKWURJJSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1721.15