lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3nc(C)sc3c2)C(=O)N1C
InChIKey: IXTKPNOXAVTBCW-GESOSKEOSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 673.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 386.52, ALogP 3.42, HBA 6, HBD 1, PSA 66.82, QED 0.77
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NC[C@H](N)c3ccccc3Cl)nc21
InChIKey: WSHXEBYCQGABNU-AWEZNQCLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 373.89, ALogP 3.34, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): COc1cccc(/C=N/n2c(S)nnc2-c2c[nH]c3ccccc23)c1
InChIKey: LFSZPSGSJLSCLK-KEBDBYFISA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 349.42, ALogP 3.61, HBA 6, HBD 2, PSA 68.09, QED 0.44
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@@H](N)CS)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCN)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: BRUDLFSRQFIGKB-HMYDPALQSA-N
Target: NRP2-VEGA (PROTEIN COMPLEX), Homo sapiens
UniProt: O60462
Assay: Inhibition of human biotinylated-VEGFA165 binding to recombinant human NRP-2 measured after 2 hrs by chemiluminescent based ELISA
Measurement: IC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 827.07, ALogP -3.18, HBA 12, HBD 15, PSA 375.87, QED 0.02
Compound (SMILES): Cc1nnc(NC(=O)c2cccc([C@@H]3C[C@H]3NCC3CC3)c2)s1
InChIKey: WJUINCYWBXZRNH-LSDHHAIUSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues)/His-tagged human CoREST (286 to 482 residues) expressed in Escherichia coli BL21 (DE3) cells using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate assessed as increase in H3K4 methylation incubated for 40 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 328.44, ALogP 2.95, HBA 5, HBD 2, PSA 66.91, QED 0.86
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CNC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: BJSWZJAJADQHCJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells assessed as inhibition constant by flow cytometry
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 447.46, ALogP 6.58, HBA 2, HBD 2, PSA 49.33, QED 0.37
Compound (SMILES): OB1OCc2ccc(-n3cc(-c4ccccc4)nn3)cc21
InChIKey: PBFLVGJFFQOHPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 361.7 nM (pChEMBL 6.440000057220459)
Descriptors: MW 277.09
Compound (SMILES): N#Cc1ccc(Oc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: QSCBPERGUDSNCX-IBGZPJMESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 492.42, ALogP 2.76, HBA 9, HBD 3, PSA 178.4, QED 0.2
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1Cl)C1(F)CCC(O)c2ncccc21
InChIKey: PHMYOEMHIWTAFG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Pharmacological Assay: 1. Wash each well with 80 microL of assay buffer (20 mM HEPES, 1×HBSS, pH 7.4 adjusted with NaOH) three times and leave 20 microL using plate washer, ELx-405 Select CW (BIO-TEK).2. Add 20 microL of assay buffer containing 2.5 mM probenecid, 0.5 microM Fluo-4-AM (Molecular Probes) and 0.1% Pluronic F-127 to each well.3. Incubate the plate at 37° C. in 5% CO2 for 1 h.4. Wash each well with 80 microL of assay buffer (see below) three times and leave 20 microL using plate washer, ELx-405 Select CW (BIO-TEK).5. Test compounds were prepared at 100× the test concentration in DMSO by serial dilution with Biomek-FX liquid handling instrument. 33× diluted compound solutions in assay buffer were prepared in intermediate compound plate with Biomek-NX liquid handling instrument. A further 3× dilution occurred in below steps 6 and 7.6. Add 20 microL of 33× diluted compound solutions into each well and leave the plate for 10 min under the dark at room temperature.7. Measure activity by FDSS as follows:Set the assay plate on the stacker of FDSS.Start the detection of fluorescence intensity at 540 nm by 480 nm exicitation.After 30 seconds, add 20 microL of assay buffer containing 240 microM BzATP (final concentration 80 microM).
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 402.77, ALogP 4.06, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): COCCNC(=O)c1cccc(CN2c3ccccc3C=C3c4c(cccc42)C(=O)N3C)c1
InChIKey: NYEFDIONIKRUHF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 439.52, ALogP 4.3, HBA 4, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)oc2c1
InChIKey: BMYZYDVRYMOWJO-FCDQGJHFSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma treated human HeLa cells incubated for 48 hrs by absorbance based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.51, ALogP 2.19, HBA 7, HBD 1, PSA 112.65, QED 0.47
Compound (SMILES): FC(F)Oc1cc(-n2cc(COc3ncccn3)nn2)ccc1Cl
InChIKey: XADXLHOSTVLLIE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Inhibition of human GluN2C receptor by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.72, ALogP 2.89, HBA 7, HBD 0, PSA 74.95, QED 0.68
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(CCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c(Cc3ccccc3)c1COC2
InChIKey: OCRZEXONTRGXJJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to recombinant BRD2 BD2 (unknown origin) assessed as dissociation constant measured for 1200 sec by bio-layer interferometry streptavidin sensor based assay
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 686.75, ALogP 3.37, HBA 12, HBD 2, PSA 153.34, QED 0.19
Compound (SMILES): C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC1=O
InChIKey: MTFOEQYGYVFQPJ-IMAQRSJWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 965.07, ALogP -0.08, HBA 12, HBD 12, PSA 367.2, QED 0.03
Compound (SMILES): CCCCC#Cc1nc(NC)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: BJWNWHKUOZZNRL-CBLJQSSYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of CGS2168 from recombinant human A2AAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 413.5, ALogP 2.39, HBA 9, HBD 3, PSA 105.32, QED 0.44
Compound (SMILES): O=C(NC(C(=O)N1CCC1)c1cccc(C(F)(F)F)c1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: OPCCLVIEYVPVKD-UHFFFAOYSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 506.45, ALogP 6.09, HBA 2, HBD 1, PSA 49.41, QED 0.43
Compound (SMILES): O[C@]12C[C@@H]3C[C@H](C1)[C@@H](Nc1c(-c4cn[nH]c4)cnc4[nH]ccc14)[C@@H](C3)C2
InChIKey: GRNVQRLQIUHOOP-OUQJNZHLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 4.634 nM (pChEMBL 8.329999923706055)
Descriptors: MW 349.44, ALogP 3.3, HBA 4, HBD 4, PSA 89.62, QED 0.58
Compound (SMILES): c1ccc(-c2ccc(OCCCN3CCCCCC3)cc2)cc1
InChIKey: JJLXJZNQOUHQQE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor stably expressed in HEK293 cells assessed as inhibition constant by competitive binding based radioligand depletion assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 309.45, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): Oc1ccc(-c2cccc3c2sc2ccccc23)cc1O
InChIKey: OVEYXZMVSHHINQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL cells using arachidonic acid as substrate preincubated with compound for 15 mins followed by A23187 and substrate addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 292.36, ALogP 5.13, HBA 3, HBD 2, PSA 40.46, QED 0.48
Compound (SMILES): NC(=O)c1cccc(-c2cnc3[nH]ccc3c2)c1
InChIKey: PQAJMNITAQGSCS-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) preincubated for 10 mins followed by substrate addition measured for 60 to 120 mins by HTRF assay
Measurement: IC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 237.26, ALogP 2.33, HBA 2, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2ccco2)nnc1N
InChIKey: HDGYSKKTWNREMX-VIFPVBQESA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 244.3, ALogP 2.31, HBA 5, HBD 1, PSA 68.18, QED 0.88
Compound (SMILES): O=C1NC(=O)C2(N1)c1ccc(OCCO)cc1-c1ccc(F)cc12
InChIKey: BZMLWPDMEINNJJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of C-terminal 6His-tagged human recombinant SCoR2 AKR1A1 expressed in Escherichia coli BL21-CodonPlus competent cells using SNO-CoA as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 328.3, ALogP 1.26, HBA 4, HBD 3, PSA 87.66, QED 0.74
Compound (SMILES): CC1=C[C@@]2(C)C(=C(C)[C@H]3[C@@H]4C[C@H](C)C[C@H](C)[C@H]4[C@H]4Oc5ccc(cc5)C[C@@H]5C(=O)NC(=O)[C@H]5C(=O)[C@H]2[C@@H]43)[C@H]1C
InChIKey: UKJXAQYJWFBJPH-QNGHTMOBSA-N
Target: Receptor-type tyrosine-protein phosphatase S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13332
Assay: Inhibition of human PTPsigma
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 527.71, ALogP 5.54, HBA 4, HBD 1, PSA 72.47, QED 0.27
Compound (SMILES): O=C1C(c2ccc(O)c(O)c2)=c2c(c3c(n2CCc2ccc(O)c(O)c2)=C(c2ccc(O)c(O)c2)C(=O)c2cc(O)c(O)cc2-3)-c2cc(O)c(O)cc21
InChIKey: JZOWIOVOZVPXCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal full length human recombinant CDK5/p25 expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by kinase-glo luminescent assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 713.65, ALogP 3.91, HBA 13, HBD 10, PSA 241.37, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cnn(C(C)C)c4)c(F)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: AMRDEKYBJXNLRC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 563.63, ALogP 5.86, HBA 9, HBD 2, PSA 115.66, QED 0.22
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1cccc(C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)OC)c1
InChIKey: GJNQDXBEWZRXKJ-SANMLTNESA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 682.74, ALogP 2.28, HBA 12, HBD 3, PSA 184.23, QED 0.17
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)N(C)Cc1ccc2ccccc2c1
InChIKey: LOEYVBUZQIWVEE-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 596.69, ALogP 4.06, HBA 9, HBD 3, PSA 149.4, QED 0.18
Compound (SMILES): COc1cccc([C@H]2[C@H](C(=O)Nc3ccc(C(=O)O)cc3OC)N[C@@H](CC(C)(C)C)[C@]2(CN)c2ccc(Cl)cc2F)c1
InChIKey: NBYBNLXKIUYRBI-PJGOFDOSSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 27619 nM (pChEMBL 4.559999942779541)
Descriptors: MW 598.12, ALogP 5.59, HBA 6, HBD 4, PSA 122.91, QED 0.25
Compound (SMILES): COC(=O)CN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: HTMPMXJFMOUCOQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 468.44, ALogP 0.33, HBA 7, HBD 1, PSA 121.78, QED 0.54
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)NC)cc1)n2CCC(C)C
InChIKey: LDECOMYHPDABAC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.58, ALogP 4.87, HBA 5, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1cccc(-c2ccc(C(=O)OC)cc2)c1.Cl
InChIKey: QXYNUUITSJMBDO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using DHF as substrate assessed as inhibition constant in presence of NADPH by UV-Vis spectrometry analysis
Measurement: Ki = 16.58 nM (pChEMBL 7.78000020980835)
Descriptors: MW 362.43, ALogP 3.25, HBA 6, HBD 2, PSA 104.12, QED 0.68
Compound (SMILES): COC(CNC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)Cc1ccccc1
InChIKey: FRPGBGWSLAGPND-ZDLGFXPLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 2.97, HBA 6, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(C(=O)CCC(=O)O)C3)cc1C#N
InChIKey: BBEGFORYIXPHRY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 454.9 nM (pChEMBL 6.340000152587891)
Descriptors: MW 422.48, ALogP 3.67, HBA 5, HBD 1, PSA 99.86, QED 0.7
Compound (SMILES): C[C@H]1CC(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: MWKQYEXUIAHUAU-ZXGHGTNSSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) using biotinylated TK substrate in presence of [33P]ATP
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 309.37, ALogP 2.29, HBA 5, HBD 1, PSA 85.67, QED 0.94
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2CC1COC1
InChIKey: IQIGWZLZUMNRAB-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 384.44, ALogP 0.68, HBA 8, HBD 1, PSA 99.73, QED 0.7
Compound (SMILES): c1ccc(CCCN2CCC3(CCN(c4ccccc4)C3)C2)cc1
InChIKey: BVYWXPKNCBAMFX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-(+)-DTG from rat liver homogenate S2R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 320.48, ALogP 4.22, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): O=C(O)c1[nH]c2c(=O)oc3cc(O)c(O)cc3c2c1-c1ccc(O)c(O)c1
InChIKey: XULRUGHAJIARIV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal full length human recombinant CDK5/p25 expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by kinase-glo luminescent assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 369.29, ALogP 2.46, HBA 7, HBD 6, PSA 164.22, QED 0.23
Compound (SMILES): Cc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C
InChIKey: NBHYPBDUODSQHJ-DTPUHQDNSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to biotinylated VHL/Elongin B/Elongin C (unknown origin) immobilized in SA sensor chip assessed as dissociation constant by SPR analysis
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 544.69, ALogP 3.6, HBA 6, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccc(C)c(F)c2)c(C(F)(F)F)c1
InChIKey: IZMCUINTVDMYCG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 340.32, ALogP 5.4, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](NC(C)=O)Cc2cccc(c2)Oc2cccc(c2)C[C@@H](C(=O)NCC(F)(F)F)NC1=O
InChIKey: JGTIBGNFPADAFI-VABKMULXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.56, ALogP 2.53, HBA 5, HBD 4, PSA 125.63, QED 0.46
Compound (SMILES): N#Cc1sc(-c2ccc(C(=O)O)c(O)c2)c2c1CCC(F)(F)C2
InChIKey: UTTXOYFICPSQLS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) using xanthine as substrate assessed as decrease in uric acid level by spectrophotometric analysis
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.33, ALogP 3.81, HBA 4, HBD 2, PSA 81.32, QED 0.87
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@H]1[C@H](c2cccc(F)c2F)[C@]2(CNc3cc(Cl)ccc32)[C@H](CC(C)(C)C)N1C
InChIKey: ITYKWNHAABEFLF-ULWUHOHFSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 598.09, ALogP 6.53, HBA 5, HBD 3, PSA 90.9, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccc(C(F)(F)F)cc1
InChIKey: ISLJYZQLFONTDY-KRWDZBQOSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 392.38, ALogP 3.03, HBA 5, HBD 1, PSA 68.4, QED 0.73
Compound (SMILES): COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CC(C)(C)C2)cc1
InChIKey: YVOJLAOIQUZUQF-OXQOHEQNSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular H3K27 acetylation incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 465.53, ALogP 3.6, HBA 5, HBD 2, PSA 100.21, QED 0.6
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)C(=O)N(C3CCN(C)CC3)C4)nc2N1C1CCCC1
InChIKey: DQDVRWIYUXKYQR-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 533.68, ALogP 3.78, HBA 8, HBD 1, PSA 94.14, QED 0.6
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnc(-c4cccc(Cl)c4)n3)nc2)o1
InChIKey: PNVCYLAKDWTHNK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated alpha-tubulin level incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.75, ALogP 3.42, HBA 8, HBD 0, PSA 95.41, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1coc2ccc(O)cc2c1=O
InChIKey: WZQCXKBJDFZOHD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 97.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 315.71, ALogP 3.4, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): Cc1cn(-c2cc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6ccccn6)n5n4)C3)cc(C(F)(F)F)c2)cn1
InChIKey: UCEDODRINHMTIB-GOSISDBHSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 532.53, ALogP 4.77, HBA 8, HBD 1, PSA 93.24, QED 0.35
Compound (SMILES): COc1c(C#N)ccnc1N1C2CCC1CN(C(=O)c1cccnc1-n1cccn1)C2
InChIKey: TTWYDKRRYUJERD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO/dhfr- cells assessed as inhibition of orexin A-induced intracellular Ca2+ mobilization preincubated for 5 mins followed by orexin A addition measured for 3 mins by FDSS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.46, ALogP 2.04, HBA 8, HBD 0, PSA 100.17, QED 0.64
Compound (SMILES): Nc1nc2ccn(CCCCc3cc(F)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)c2c(=O)[nH]1
InChIKey: KYOKJEAGHHMCMW-HNNXBMFYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Binding affinity to N-terminal 6His-tagged full length human ATIC expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 10480 nM (pChEMBL 4.980000019073486)
Descriptors: MW 491.45, ALogP 1.66, HBA 7, HBD 5, PSA 180.4, QED 0.25
Compound (SMILES): CC(C)(NC(=O)Cc1csc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2ccccc2)n1)c1ccccc1
InChIKey: WBXQHPRLMAYBJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of recombinant GST-tagged human PI3KC2alpha (142 to 1412 residues) expressed in baculovirus expression system using PI lipid kinase as substrate incubated for 1 hrs in the presence of 10 uM ATP by TR-FRET assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 599.74, ALogP 4.21, HBA 10, HBD 2, PSA 131.76, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2c(F)cccc2-c2ccccc2)CC1
InChIKey: IEFITNQZMCGBTG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2S receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 476.6, ALogP 4.51, HBA 4, HBD 2, PSA 56.84, QED 0.45
Compound (SMILES): CNc1cccc(CCNC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: NTSJWYJCQINEHY-QPXQOZNCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 493.53, ALogP -0.17, HBA 12, HBD 5, PSA 178.26, QED 0.23
Compound (SMILES): CCOC(=O)NCc1cc2ccccc2n1C1CCN([C@H]2CC[C@@H](C(C)C)CC2)CC1
InChIKey: WMQOWAAURKEWQE-GRGXKFILSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human KOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 425.62, ALogP 5.74, HBA 4, HBD 1, PSA 46.5, QED 0.64
Compound (SMILES): CC[N+](CC)(CCCCCn1c(=O)cc(C)n(CCCCCCn2c(C)cc(=O)n(C)c2=O)c1=O)Cc1ccccc1C(F)(F)F.[Br-]
InChIKey: TUHRNUPLCHHVBN-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed competitive inhibition of human AChE assessed as inhibition of constant by Dixon plot analysis
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 648.79, ALogP 4.99, HBA 8, HBD 0, PSA 88, QED 0.15
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CC3(CCOCC3)C[C@@H]2C)cc1
InChIKey: YYHAWCXISXOLGW-KRWDZBQOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.51, ALogP 4.84, HBA 4, HBD 1, PSA 54.04, QED 0.7
Compound (SMILES): CCCN(N)C(=O)c1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2C)cc1
InChIKey: OLXNVSRWRFTGBP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant BRD4 BD1 (unknown origin) using H4KAc as substrate incubated for 30 mins by HTRF analysis
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 492.6, ALogP 3.89, HBA 8, HBD 3, PSA 102.65, QED 0.25
Compound (SMILES): Cc1ccc(CCOc2ccc(Cl)c3ccccc23)c[n+]1[O-]
InChIKey: BZEBFUSIYFZFRM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as beta-arrestin recruitment treated for 90 mins by luminescence based microplate reader analysis
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 313.78, ALogP 4.06, HBA 2, HBD 0, PSA 36.17, QED 0.54
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCCCCc2ccccc2)cn1
InChIKey: QFSOXITYRWOMFC-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal his6-tagged AspH (315 to 758 residues) (unknown origin) expressed in Escherichia coli by SPE-MS analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 314.34, ALogP 2.91, HBA 4, HBD 3, PSA 99.52, QED 0.65
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@H](C1)OCO[C@]2(C)CN1CCC(Cc2ccccc2)CC1
InChIKey: VGSOWHKANVNNDG-TWHAJKEOSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Displacement of [3H]ifenprodil from GluN2B in mouse LTK cells assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 357.54, ALogP 4.51, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: PHIFQONTASVPGI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Sprague-Dawley rat liver assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 320.44, ALogP 4.48, HBA 3, HBD 0, PSA 36.26, QED 0.74
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4cccnc4)c[nH]c3n1)CN(C)CC2
InChIKey: UVFANRIFEXGNPK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 584.71, ALogP 4.75, HBA 9, HBD 3, PSA 128.37, QED 0.24
Compound (SMILES): COc1ccc2sc3c(C)ccc(NCC[C@@H]4CCCN5CCCC[C@H]45)c3c(=O)c2c1
InChIKey: QDOARVWOVAHJIU-PGRDOPGGSA-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 by DTNB reagent based Ellman's method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 436.62, ALogP 5.8, HBA 5, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): COc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(NC(=O)NOCC(F)F)cc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1
InChIKey: JBJOXDPVMGPNDI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO-K1 cells assessed as inhibition of channel current by automated patch clamp assay
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 673.65, ALogP 4.39, HBA 11, HBD 2, PSA 132.61, QED 0.16
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3ccccc3)cc2)s1
InChIKey: BRNQGIMGJSDTMI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Binding affinity to recombinant N-terminal His6-tagged human Nurr1 LBD (362 to 598 residues) expressed in Escherichia coli BL21(DE3)-R3-pRARE2 by ITC method
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 310.37, ALogP 4.69, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): CCCC[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: XVPOSDXOGZJHQQ-JTQLQIEISA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of HspA5 (unknown origin) by FP assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 323.44, ALogP 3.13, HBA 5, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GQIQWHJELWBNLI-MBEDZMRZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity against mouse MC5R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): COc1ccc(-n2c([C@H](Cc3cc(F)cc(F)c3)NC(=O)CN3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)nc3ccccc3c2=O)cc1
InChIKey: VLBYHSODZZPTOO-YTTGMZPUSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Competitive binding affinity to HIV-1 NL4.3 hexameric capsid protein assessed as inhibition of CPSF6 binding to capsid protein by SPR analysis
Measurement: IC50 = 189.2 nM (pChEMBL 6.71999979019165)
Descriptors: MW 688.76, ALogP 3.66, HBA 9, HBD 2, PSA 139.86, QED 0.21
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)NC3CC4(COC4)C3)cnn12
InChIKey: YSDJNGRXZGKAKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to JAK3 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 490.5, ALogP 2.11, HBA 10, HBD 3, PSA 127.47, QED 0.38
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5C[C@@H](C)O[C@@H](C)C5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: MVLRHACOUUDUCN-XICVLRSMSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at TLR9 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 517.72, ALogP 4.55, HBA 8, HBD 0, PSA 64.24, QED 0.51
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CCC6)c5)cc24)CCCCC3)C1
InChIKey: YFMOIJRIGRVZKR-BOXHHOBZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 17630 nM (pChEMBL 4.75)
Descriptors: MW 455.61, ALogP 4.84, HBA 5, HBD 2, PSA 84.14, QED 0.55
Compound (SMILES): CN(C)c1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: XVCWHNLYGWNYPC-GNKBHMEESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 559.76, ALogP 2.7, HBA 6, HBD 3, PSA 124.84, QED 0.27
Compound (SMILES): C[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)c1ccc(OC(F)(F)F)cc1
InChIKey: JKLSGJJVZPRNDK-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in African green monkey COS7 cells co-expressing G-protein in presence of CP55940 by IP3 assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 602.4, ALogP 6.34, HBA 7, HBD 2, PSA 110.61, QED 0.21
Compound (SMILES): CN(C)CCN(C)c1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: MCHYSTQTMONBPK-SNAWJCMRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 in human MV4-11 cells assessed as reduction in ERK phosphorylation by Western blotting analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 459.59, ALogP 4.49, HBA 7, HBD 1, PSA 62.75, QED 0.58
Compound (SMILES): CCC([Se]c1ccc2ccccc2c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: GRHTUMAXWWLASB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from 5-HT2A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 441.44
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccccc3Cl)C2)nc1
InChIKey: OFLLPDPQISYRJB-NSHDSACASA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2031 nM (pChEMBL 5.690000057220459)
Descriptors: MW 395.87, ALogP 1.78, HBA 5, HBD 3, PSA 117.42, QED 0.73
Compound (SMILES): CCOc1ccccc1C1CCN([C@@H]2CCC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: JFQLPOKVIMPDJC-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Activation of human cloned muscarinic M3 receptor expressed in CHO-K1 cells by Calcium flux assay relative to control
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 398.55, ALogP 3.29, HBA 4, HBD 0, PSA 42.01, QED 0.76
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)c1ccccc1)c1ccc(-c2nccs2)cc1
InChIKey: HTMSWJDSQGBONQ-IUDBTDONSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 795.83, ALogP 6.23, HBA 8, HBD 3, PSA 160.45, QED 0.13
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC(N)=O)c4)ccc32)cc1OC
InChIKey: SVJBHQPXESBDEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of human SIK3 isoform 1 (59 to 1321 residues) expressed in Sf9 insect cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 448.48, ALogP 2.14, HBA 8, HBD 2, PSA 126.29, QED 0.43
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2cccc(OC)c2F)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: OIQVILSAEGHGSQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO-K1 cells assessed as inhibition of channel current by automated patch clamp assay
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 639.66, ALogP 5.1, HBA 9, HBD 2, PSA 106.83, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=S)Nc2nncs2)cc1
InChIKey: LVYCNIZDSXDSQV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus dihydrofolate reductase using dihydrofolate as substrate in presence of NADPH by microplate reader analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 314.42, ALogP 1.52, HBA 6, HBD 2, PSA 83.98, QED 0.84
Compound (SMILES): COC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2ccc(C)cn2)c2ccccc12
InChIKey: BPQKPKUDTOROME-OQLLNIDSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780 ADR cells incubated for 180 mins by daunorubicin based fluorescence flow cytometric analysis
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 374.4, ALogP 3.06, HBA 6, HBD 1, PSA 97.01, QED 0.42
Compound (SMILES): O=C(Nc1cccc(-c2csc(N3CCN(CCO)CC3)n2)c1)c1cc(F)cc(F)c1
InChIKey: OKPUZUIIDOIRNG-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) incubated for 1 hr by mobility shift assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 444.51, ALogP 3.45, HBA 6, HBD 2, PSA 68.7, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VPTBDVGIPAWKIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8454 nM (pChEMBL 5.070000171661377)
Descriptors: MW 540.74, ALogP 3.7, HBA 6, HBD 2, PSA 95.74, QED 0.44
Compound (SMILES): Cn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(F)cc2)n1
InChIKey: PURIVPGRKIUWCS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 292.32, ALogP 3.77, HBA 3, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(C(N3CCOCC3)C(F)(F)F)cc2n1
InChIKey: CUWWHLOAEJYJHX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK-499 from hERG expressed in HEK293 cells by automated patch-clamp assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.41, ALogP 4.08, HBA 4, HBD 1, PSA 68.45, QED 0.63
Compound (SMILES): COc1cc(-c2nccc3nc(Nc4cccc5[nH]ccc45)nn23)cc(OC)c1OC
InChIKey: IHXNYNVXRKFVPV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Poly-(Glu,Tyr 4:1) peptide as substrate in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 12240 nM (pChEMBL 4.909999847412109)
Descriptors: MW 416.44, ALogP 4.04, HBA 8, HBD 2, PSA 98.59, QED 0.43
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: JFYQHSPNAYLJRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 224.7 nM (pChEMBL 6.650000095367432)
Descriptors: MW 474.52, ALogP 5.38, HBA 6, HBD 2, PSA 107.72, QED 0.38
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2c1nc(-c1cccs1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: XRKKJGGYJHRJNY-OWDMVUQNSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of DPCPX from recombinant human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by beta scintillation counter analysis
Measurement: Ki = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 470.58, ALogP 2.46, HBA 11, HBD 5, PSA 142.34, QED 0.29
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3scnc3c2)C(=O)N1C
InChIKey: ZKFBDKVTMILKJQ-SLVCOGOPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.49, ALogP 3.12, HBA 6, HBD 1, PSA 66.82, QED 0.79
Compound (SMILES): Cn1ccc(-c2nc(-c3cccnc3)no2)c1
InChIKey: LATSRERXTLVASZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human WPMY-1 cells assessed as transcriptional activation incubated for 72 hrs under normoxic condition by luciferase assay
Measurement: EC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 226.24, ALogP 2.14, HBA 5, HBD 0, PSA 56.74, QED 0.67
Compound (SMILES): O=C(Oc1cccc(-c2nn[nH]n2)c1)N1CCN(CCCc2ccccc2)CC1
InChIKey: UBHITROHEGMUEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 90 mins by liquid scintillation counter analysis
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 2.62, HBA 6, HBD 1, PSA 87.24, QED 0.69
Compound (SMILES): COc1ccc(F)cc1C1CCN([C@@H]2COC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: PCPJWTDJGQCKGZ-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Activation of human cloned muscarinic M3 receptor expressed in CHO-K1 cells by Calcium flux assay relative to control
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 404.48, ALogP 2.03, HBA 5, HBD 0, PSA 51.24, QED 0.77
Compound (SMILES): O=C(CNc1ccc([N+](=O)[O-])c2nonc12)N1CCN(S(=O)(=O)c2ccc(NC(=S)NCc3cccnc3)cc2)CC1
InChIKey: DJFDWKLQGDBMEZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human A2780 cells measured at 24 hrs
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 611.67, ALogP 1.96, HBA 11, HBD 3, PSA 188.73, QED 0.14
Compound (SMILES): CNC(=O)c1nnc(NC(=O)N2CCC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: SBJKITGOXSWAGF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-23 induced STAT3 phosphorylation in human KIT225 cells by AlphaLISA assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.46, ALogP 1.62, HBA 9, HBD 3, PSA 139.19, QED 0.53
Compound (SMILES): Cc1cnc(Nc2ccc(/C=C/C(=O)NO)cc2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: ZQGOQOYJGPSZOI-KPKJPENVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant BRD4 BD1 (unknown origin) using H4KAc as substrate incubated for 30 mins by HTRF analysis
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 531.04, ALogP 4.98, HBA 8, HBD 5, PSA 145.34, QED 0.16
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccc(F)cc3)n2)cc1
InChIKey: QLWFPXXGZGCHFQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.41, ALogP 4.55, HBA 6, HBD 2, PSA 103.59, QED 0.5
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc21
InChIKey: POFRIXOEJZMCHH-IYBDPMFKSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 5057.5 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.55, ALogP 3.97, HBA 7, HBD 4, PSA 116.4, QED 0.48
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
InChIKey: PVTVUOZOPYPPBJ-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 >= 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 483.62, ALogP 2.7, HBA 10, HBD 4, PSA 132.37, QED 0.31