lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC[C@@H](C)n1c(C2CCOCC2)nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21
InChIKey: HYPXHDJBILNWLI-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in Escherichia coli using FCA as substrate incubated for 15 to 60 mins by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.54, ALogP 4.97, HBA 8, HBD 0, PSA 84.43, QED 0.41
Compound (SMILES): CNC(=O)CN(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(OC)c(C)c1
InChIKey: NLJFSVIZSWAERX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD2 BD1/BD2 Y386A mutant (1 to 473 residues) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.55, ALogP 4.33, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CC1(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)NC(=O)NC1=O
InChIKey: CHCALBSIHBKKCQ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID No 2) by human ADAMTS-5.For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Hepes pH7.5, 100 mM NaCl, 5 mM CaCl2, 0.1% CHAPS 1) containing hADAMTS-5 (1 ng/μL, affinity purified, followed by overnight digestion of 6His tag by thrombin and dialysis) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate TBIS-1 (10 μL, 4.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 45 min at 37° C. (Excitation 485 nm, emission 530).
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 364.83, ALogP 1.37, HBA 4, HBD 2, PSA 81.75, QED 0.79
Compound (SMILES): Cc1ccc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(OCCCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: WDLHNOKAVCEXRE-DEOSSOPVSA-N
Target: Acyl-CoA wax alcohol acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6E213
Assay: Inhibition of human AWAT2
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 553.51, ALogP 5.9, HBA 5, HBD 2, PSA 92.79, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccccc1CNC(=O)c1ccc(C#N)cc1)CC2
InChIKey: CLAAZMXUBMWYHD-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from dopamine D5 receptor (unknown origin)
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 441.53, ALogP 4.06, HBA 5, HBD 1, PSA 74.59, QED 0.6
Compound (SMILES): Cc1ncc(-c2cc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)o1
InChIKey: UQIUWUJYJBQZBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Lanthascreen Kinase Binding Assay for mTOR (G): Binding Assays are based on the binding and displacement of an Alexa Fluor 647-labeled, ATP-competitive kinase inhibitors to the kinase of interest. Invitrogen's Kinase Tracers have been developed to address a wide range of kinase targets and are based on ATP-competitive kinase inhibitors, making them suitable for detection of any compounds that bind to the ATP site or to an allosteric site altering the conformation of the ATP site.In the Lanthascreen kinase binding assay, the donor (Eu3+-anti-GST (glutathione S-transferase) antibody) is excited at 340 nm and will transfer its energy to the acceptor (Alexa Fluor 647-labeled ATP-competitive kinase inhibitor=Tracer-314). The emission from the Tracer-314 (Alexa Fluor 647 inhibitor) can be monitored with a filter centered at 665 nm because it is located between the emission peaks of the donor, which is measured at 615/620 nm. The binding of both, the Tracer-314 and Eu3+-anti-GST antibody, to the kinase results in a high degree of FRET from the Eu3+-donor fluorophore to the Alexa-Fluor 647-acceptor fluorophore on the Tracer-314. Binding of an inhibitor to the kinase competes for binding with the tracer, resulting in a loss of FRET.50 nL of compound dilutions were dispensed onto white 384-well small volume polystyrene plate. Then 5 ul of GST-mTOR and Europium-anti-GST antibody followed by 5 ul of tracer-314 (final assay volume 10 ul) are incubated at RT. The standard reaction buffer for the Lanthascreen kinase binding assay contained 50 mM HEPES pH 7.5, 5 mM MgCl2, 1 mM EGTA, 0.01% Pluronic F-127. Plates are read 60 mins later in a Synergy2 reader using an integration time of 0.2 microseconds and a delay of 0.1 microseconds.To calculate the emission ratio, the signal emitted at 665 nm from the acceptor (Alexa Fluor 647-labeled Tracer-314) is divided by the signal emitted at 620 nm from the donor (Eu3+ anti-GST antibody).Control for the 0% inhibition was given by the solvent vehicle of the compounds (90% DMSO in H2O). Control for the relative 100% inhibition was performed by adding 10 uM in the mix containing GST-mTOR and Europium anti-GST antibody. An additional control for the absolute 0% inhibition is given by Eu3+ anti-GST antibody without GST-mTOR. Standard compounds for the lipid kinase panel profiling were used as a reference and included in all assay plates in the form of 8 dilution points.
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 416.5, ALogP 2.65, HBA 7, HBD 3, PSA 131.34, QED 0.56
Compound (SMILES): O=C(CCCCCCCCCCC(=O)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: WRIKHSDOGYQBSJ-KIIKPOHQSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in HEK293 cells assessed as reduction in glycine-induced currents by whole-cell patch-clamp assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1259.73
Compound (SMILES): COc1ccc(C(=O)C=CNc2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: CUVLPOCXZYLQBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 16681 nM (pChEMBL 4.78000020980835)
Descriptors: MW 395.46, ALogP 5.36, HBA 5, HBD 1, PSA 56.15, QED 0.34
Compound (SMILES): N#Cc1cc(COc2ccc(C(F)(F)F)cc2Cl)cc(C(=O)O)c1
InChIKey: LVVXGZHNCFJNKF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 50 uM of urobilin by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 355.7, ALogP 4.51, HBA 3, HBD 1, PSA 70.32, QED 0.88
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(CC4CCNCC4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MFMGCNRBRYJVAT-OYDLWJJNSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Activity Against Mer Tyrosine Kinase.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 482.72, ALogP 4.69, HBA 7, HBD 3, PSA 78.24, QED 0.51
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: TYHPXLGSETWUHC-KQQMQGIYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 795.95, ALogP 3.21, HBA 6, HBD 9, PSA 237.18, QED 0.04
Compound (SMILES): CC(O)(c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c1)c1cccc(Br)n1
InChIKey: IZYVMHSGDZFGFW-CQCPRZHPSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured after 8 hrs by immunofluorescence assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 614.5, ALogP 0.92, HBA 12, HBD 5, PSA 197.85, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cc4ccccc4s3)CC2)cc1
InChIKey: ARJDDVIWZWJQDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of full length human CA12 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 429.52, ALogP 2.15, HBA 5, HBD 1, PSA 100.78, QED 0.69
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1ccc(F)c(c1)C(=O)NCc1ccc(s1)-c1ncnc3c(C)c-2sc13
InChIKey: WHJIHZSXTQRCNX-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110beta/p85alpha by HTRF assay
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 567.65, ALogP 4.98, HBA 9, HBD 2, PSA 123.17, QED 0.29
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)C1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: LGDCOYCPANTWSM-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of C-terminal His-tagged human HDAC9 (604 to 1066 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in 7-amino-4-methylcoumarin release measured every 5 mins by fluorescence based analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 416.4, ALogP 3.76, HBA 5, HBD 1, PSA 71.26, QED 0.69
Compound (SMILES): NCCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: IUBUAUMVMHQORA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 315.76, ALogP 2.74, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN)c1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: FIBXGIRQFZKTBU-BVAGGSTKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as reduction in 4'-hydroxy diclofenac level using diclofenac as substrate incubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 540.67, ALogP 5.52, HBA 6, HBD 4, PSA 130.94, QED 0.17
Compound (SMILES): COc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)c(F)c1F
InChIKey: INLXRJLYIMPNFU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant full length GST-tagged PDE2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.56, ALogP 4.71, HBA 5, HBD 0, PSA 48.38, QED 0.65
Compound (SMILES): Fc1cc(-c2cncc(C(F)F)c2)cc2c1ncc1nnc(C3CCOCC3)n12
InChIKey: AULMMGPUTSYLNS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PI(4,5)P2 as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 399.38, ALogP 4.31, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): COc1cc2ncnc(-c3c(-c4ccccc4)n(Cc4ccccc4Br)c4ccccc34)c2cc1OCCCN1CCOCC1
InChIKey: WSOJDUFWINGDJI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 by fluorescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 663.62, ALogP 7.84, HBA 7, HBD 0, PSA 61.64, QED 0.14
Compound (SMILES): COc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: LOGYUXUBXWIFBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor (unknown origin)
Measurement: Ki = 1018 nM (pChEMBL 5.989999771118164)
Descriptors: MW 258.32, ALogP 1.49, HBA 4, HBD 2, PSA 53.18, QED 0.88
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCN(C)CC4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: UGODXHKPBLIJKJ-OYDLWJJNSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Activity Assay: Activity Against Tyro3 Tyrosine Kinase.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 510.73, ALogP 4.56, HBA 7, HBD 2, PSA 86.52, QED 0.57
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)(C2CC2)N1
InChIKey: SZEOXTMGYZKQHV-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 in presence of 2% HSA by biochemical assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 390.87, ALogP 1.76, HBA 4, HBD 2, PSA 81.75, QED 0.75
Compound (SMILES): Cn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOCC4)nc32)cn1
InChIKey: FSELUFUYNUNZKD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin)
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 499.37, ALogP 3.18, HBA 10, HBD 2, PSA 114.6, QED 0.38
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN(C)Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: BFBROVVYIPVQJI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of mitoxantrone resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 674.75, ALogP 6.14, HBA 11, HBD 0, PSA 118.15, QED 0.09
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCCCc4cn(Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: BECCUKCZBHNIBT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of mitoxantrone resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 615.69, ALogP 6.87, HBA 9, HBD 0, PSA 105.68, QED 0.1
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4ccc(Cl)c(N)c4)c4c(N)ncnc43)C2)CC1
InChIKey: YFVCYTODGMGPAD-IYBDPMFKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by manual patch clamp assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.95, ALogP 2.78, HBA 7, HBD 2, PSA 106.3, QED 0.61
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3cccc(OC)c23)n[nH]1
InChIKey: ACLLLJSNOCYQOJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK (411 to 686 residues) using EEEEYEEEEEEYY as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 438.92, ALogP 4.94, HBA 7, HBD 3, PSA 96.98, QED 0.36
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: OMSYWTFGLFSMBY-IEZKXTBUSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) using R-AMC as substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 513.58, ALogP 4.13, HBA 4, HBD 5, PSA 145.51, QED 0.22
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MSWOWUREQODTRO-LQGLAIQGSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-tagged MERTK (528 to 999 residues) (unknown origin) cytoplasmic domain expressed in Sf21 cells
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 518.71, ALogP 5.54, HBA 7, HBD 2, PSA 96.17, QED 0.43
Compound (SMILES): CC(=O)N1Cc2cc(S(=O)(=O)CC3CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: KEKPYTHQPDLLDE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Scintillation Proximity Assay (SPA: The scintillation proximity assay (SPA) was run in white polystyrene flat-bottom 384-well plates (Greiner, cat. No. 781075). Assays were carried out in 40 i1 reaction volumes. Various concentrations of test ligands in 0.4 microlitres of DMSO were added to assay plates using an acoustic liquid dispenser. 4 nM purified Nâ(HN)6-GST-TCS-hRORÎ³ (258-518) was mixed with 40 micrograms Yttrium oxide (YOx) glutathione SPA imaging beads in assay buffer (20 mM Tris, 150 mM NaCl, 10% Glycerol, 0.25% CHAPS, 1 mM TCEP) prior to adding 30 microlitres to test ligands. Assay plates were incubated for one hour at room temperature before adding 10 microlitres tritiated 2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide to test plates in assay buffer (final concentration, 25 nM). Test plates were incubated for 16 hours and read using a LEADseeker Multimodality imaging instrument.
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 564.5, ALogP 4.22, HBA 5, HBD 2, PSA 103.78, QED 0.51
Compound (SMILES): O=C(O)CCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: ITQMAQLTSWAIKM-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Reversible inhibition of CYP3A5 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 344.76, ALogP 3.26, HBA 6, HBD 1, PSA 90.13, QED 0.74
Compound (SMILES): COc1c(OCc2ccc(F)cc2)cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: OVSHRJGAYOZGQR-VOTSOKGWSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 (535-860) (unknown origin) expressed in Escherichia coli BL21 assessed as using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 600.64, ALogP 7.39, HBA 7, HBD 1, PSA 104.43, QED 0.11
Compound (SMILES): C#CCN1C(=O)/C(=C2\Nc3ccccc3\C2=N/OCCCC(=O)NO)c2ccccc21
InChIKey: KHLNXOSMRTVVRE-KZUJFRSNSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) measured after 30 mins by fluorescence microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 416.44, ALogP 2.51, HBA 6, HBD 3, PSA 103.26, QED 0.22
Compound (SMILES): Clc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: QYUZYZBBJGTSFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor (unknown origin)
Measurement: Ki = 3915 nM (pChEMBL 5.409999847412109)
Descriptors: MW 276.77, ALogP 2.53, HBA 3, HBD 2, PSA 43.95, QED 0.89
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3c(N)nccn23)n1
InChIKey: VZXFJJIXYUECLL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A (1 to 499 ) expressed in bacterial expression system using KKISGRLSPIMTEQ as substrate in presence of [gamma-33P]ATP measured by radiometric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.4, ALogP 3.3, HBA 7, HBD 1, PSA 81.99, QED 0.45
Compound (SMILES): CC(C)C(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
InChIKey: MNKVQIVVYRSCJP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In Vitro Assay: MMP-13:The basis for the assay is the cleavage of the substrate 390 MMP FRET Substrate I (Anaspec Cat # AS-27076) by human MMP13 (Chemicon, Cat #CC068).For the dose response (10 point), 4 μL of a dilution series of compound (20 μM highest concentration, 1/5 dilution in water), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Tris pH7.5, 150 mM NaCl, 10 mM CaCl2, 0.05% CHAPS, 5 μM ZnCl2) containing MMP13 (0.01 ng/IL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). Human MMP13 is preactivated by incubated the enzyme in the same buffer complemented with 1 mM freshly prepared p-Aminophenylmercuric acetate (AMPA) for 1 hour at 37° C.The reaction is initiated by adding to the assay plate 390 MMP FRET Substrate I (10 μL, 2.5 μM) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 45 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 441.36, ALogP 2.9, HBA 4, HBD 2, PSA 81.75, QED 0.69
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)N2CCC[C@@H](OC)C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: YILOYOGEUIDELY-WBKCPQTRSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of human trypsin-like activity of 20s proteasome beta 2i subunit using SUC-VGR-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1697 nM (pChEMBL 5.769999980926514)
Descriptors: MW 594.71, ALogP 2.02, HBA 7, HBD 3, PSA 138.6, QED 0.3
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cncnc4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: ZAPJKVKBAKZIMU-NYVOZVTQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Activity Assay: Activity Against Tyro3 Tyrosine Kinase.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 491.64, ALogP 4.32, HBA 8, HBD 2, PSA 109.06, QED 0.51
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)n1
InChIKey: VPEALDXYZUXRGR-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 50 uM of obeticholic acid by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 331.68, ALogP 4.03, HBA 3, HBD 1, PSA 59.42, QED 0.92
Compound (SMILES): CSc1ccccc1C1CC1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: FXGOLDWNFWPLKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing GFP2-beta-arrestin2 assessed as beta-arrestin2 recruitment preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 408.57, ALogP 4.8, HBA 4, HBD 2, PSA 54.12, QED 0.37
Compound (SMILES): Cc1nn(C(C)C)c(C)c1-c1nc2c(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)ccnc2[nH]1
InChIKey: XHKFYFCKCXKVPO-XMMPIXPASA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK
Measurement: IC50 = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 566.71, ALogP 6.56, HBA 8, HBD 2, PSA 127.41, QED 0.23
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)c(C#N)c1
InChIKey: WEVMJKHQEUHONY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLAG-tagged FLT3 (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 438.5, ALogP 3.91, HBA 9, HBD 0, PSA 101.07, QED 0.41
Compound (SMILES): Cc1cc(-c2c(C)nn(C(F)F)c2C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: BWGPQCFMXBFDLN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLAG-tagged FLT3 (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 463.49, ALogP 5.2, HBA 8, HBD 0, PSA 77.28, QED 0.34
Compound (SMILES): Nc1ncc(-c2cc3ccccc3o2)c(N2CCC3(CCNC3=O)CC2)c1Cl
InChIKey: MTLHRGZTWNKSBV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 396.88, ALogP 3.84, HBA 5, HBD 2, PSA 84.39, QED 0.69
Compound (SMILES): CN1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1
InChIKey: AFUHWZUYZJGVKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human HASPIN by DiscoverX assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 449.56, ALogP 4.3, HBA 5, HBD 1, PSA 72.26, QED 0.49
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)[C@H](O)[C@@H]1O
InChIKey: AGIKMOLYLSSZIM-ZESCBINXSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in conjugation of SUMO proteins to UBC9 by Western blot analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.53, ALogP -0.31, HBA 11, HBD 4, PSA 182.55, QED 0.29
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C4CCNCC4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: HQVPUZZSOUVIPN-VJBMBRPKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 468.69, ALogP 4.44, HBA 7, HBD 3, PSA 78.24, QED 0.56
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(C#N)c(-c4n[nH]c5ccccc45)n3)cc2)CC1
InChIKey: OTJZJRVZMBHHJE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) incubated for 120 mins by ADP-glo based luminescence assay
Measurement: Ki < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 438.5, ALogP 3.3, HBA 7, HBD 2, PSA 113.83, QED 0.5
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NC1CCc2nc(N)sc2C1
InChIKey: KOIIIBWVKNCMBP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine H2 receptor expressed in HEK293T cells co-expressing ELucC by beta arrestin2 recruitment assay
Measurement: EC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 344.44, ALogP 1.4, HBA 4, HBD 4, PSA 118.42, QED 0.5
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(Cc4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: KDYGVGVZGXBONW-XZZVZQAVSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Activity Assay: Activity Against Tyro3 Tyrosine Kinase.
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 504.72, ALogP 5.9, HBA 7, HBD 2, PSA 79.1, QED 0.4
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OC(C(=O)NO)C(C)C
InChIKey: ZTYHIBVAHSWEEK-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of N-terminal GST-tagged full length human HDAC5 (627 to 1084 residues) expressed in baculovirus expression system using Ac-peptide-AMC as substrate incubated for 1 hr by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 3.62, HBA 7, HBD 2, PSA 96.81, QED 0.45
Compound (SMILES): COC[C@@H](C)n1c(C2CCOCC2)nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21
InChIKey: HYPXHDJBILNWLI-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal 6His-tagged BRD4-BD1 Y390A mutant (1 to 477 residue) expressed in Escherichia coli incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 450.54, ALogP 4.97, HBA 8, HBD 0, PSA 84.43, QED 0.41
Compound (SMILES): CNC(=O)CN(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(OC)c(C)c1
InChIKey: NLJFSVIZSWAERX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD2 BD2/BD1 Y113A mutant (1 to 473 residues) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.55, ALogP 4.33, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CC1(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)NC(=O)NC1=O
InChIKey: CHCALBSIHBKKCQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5FAM-LAQAVRSSSRK-5TAMRA (SEQ ID No 3) (Anaspec, custom 34891) by human TACE (R&D SYSTEMS INC., Cat #930-ADB).For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (25 mM Tris pH8.0, 2.5 μM ZnCl2, 0.01% CHAPS) containing TACE (0.05 ng/μL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 5FAM-LAQAVRSSSRK-5TAMRA (5 L, 5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 75 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 > 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 364.83, ALogP 1.37, HBA 4, HBD 2, PSA 81.75, QED 0.79
Compound (SMILES): Cc1ccc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(OCCCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: WDLHNOKAVCEXRE-DEOSSOPVSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 553.51, ALogP 5.9, HBA 5, HBD 2, PSA 92.79, QED 0.25
Compound (SMILES): Cc1ncc(-c2cc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)o1
InChIKey: UQIUWUJYJBQZBY-UHFFFAOYSA-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 phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by TR-FRET based Adapta assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.5, ALogP 2.65, HBA 7, HBD 3, PSA 131.34, QED 0.56
Compound (SMILES): COc1ccc(C(=O)C=CNc2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: CUVLPOCXZYLQBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: Ki = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 395.46, ALogP 5.36, HBA 5, HBD 1, PSA 56.15, QED 0.34
Compound (SMILES): N#Cc1cc(COc2ccc(C(F)(F)F)cc2Cl)cc(C(=O)O)c1
InChIKey: LVVXGZHNCFJNKF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 50 uM of obeticholic acid by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 355.7, ALogP 4.51, HBA 3, HBD 1, PSA 70.32, QED 0.88
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(CC4CCNCC4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MFMGCNRBRYJVAT-OYDLWJJNSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Activity Assay: Activity Against Tyro3 Tyrosine Kinase.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 482.72, ALogP 4.69, HBA 7, HBD 3, PSA 78.24, QED 0.51
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1ccc(F)c(c1)C(=O)NCc1ccc(s1)-c1ncnc3c(C)c-2sc13
InChIKey: WHJIHZSXTQRCNX-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3K p110delta/p85alpha by HTRF assay
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 567.65, ALogP 4.98, HBA 9, HBD 2, PSA 123.17, QED 0.29
Compound (SMILES): NCCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: IUBUAUMVMHQORA-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Reversible inhibition of CYP3A5 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.76, ALogP 2.74, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): COc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)c(F)c1F
InChIKey: INLXRJLYIMPNFU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant GST-tagged PDE3A (669 to end residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using FAM-cAMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.56, ALogP 4.71, HBA 5, HBD 0, PSA 48.38, QED 0.65
Compound (SMILES): N#Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1Cc1cccc(Cl)c1
InChIKey: RCAGHKBQZWGIOM-SUMDDJOVSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 548.05, ALogP 2.66, HBA 10, HBD 3, PSA 168.29, QED 0.34
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4ccn[nH]4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: XCATUHMHSYZEIY-UFTMZEDQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 570.74, ALogP 4.07, HBA 6, HBD 2, PSA 93.8, QED 0.4
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(S(C)(=O)=O)cc4)cc3n2)CC1
InChIKey: CSIHSJXHRYHHEF-HSZRJFAPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of full length human CDK5 (1 to 292 residues)/p25 expressed in baculovirus expression system using FL peptide 29 as a substrate preincubated for 30 mins followed by substrate addition incubated for 60 mins in the presence of ATP by mobility shift assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 440.57, ALogP 3.33, HBA 7, HBD 2, PSA 95.42, QED 0.63
Compound (SMILES): CS[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XTIFMHMNJQRXDW-FCKMSMMTSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.34, ALogP -1.51, HBA 10, HBD 4, PSA 139.54, QED 0.53
Compound (SMILES): N#Cc1c(-c2ccc(CO)cc2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: LJXMEVBXKVCRSL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction assessed as undissociated complex after 2 hrs by HTRF assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 343.38, ALogP 4.16, HBA 4, HBD 1, PSA 62.48, QED 0.78
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5[nH]ccc5c4)n3)cc2oc1=O
InChIKey: GQDJDUAXXARZBU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 481.51, ALogP 4.51, HBA 8, HBD 2, PSA 113.35, QED 0.28
Compound (SMILES): O=C(c1ncc(CNC2CCOCC2)s1)N1CCc2c(-c3ccc4c(c3)OCCO4)cccc21
InChIKey: KAOPXESXRAWSHS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 477.59, ALogP 4.05, HBA 7, HBD 1, PSA 72.92, QED 0.6
Compound (SMILES): COc1cc(N2CCN(CCCCCCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1
InChIKey: NGHBPZJJGXXZEO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK or histone H1 as substrate incubated for 2 hrs in presence of [gamma-33P]ATP by radioactive filter binding assay
Measurement: IC50 = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 894.07, ALogP 4.56, HBA 15, HBD 5, PSA 232.01, QED 0.06
Compound (SMILES): O=C(c1ncc(CNCCO)s1)N1CCc2c(-c3ccc4nccnc4c3)cccc21
InChIKey: UBULMGHHVFZNIA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 1002 nM (pChEMBL 6)
Descriptors: MW 431.52, ALogP 3.04, HBA 7, HBD 2, PSA 91.24, QED 0.46
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4ccc(Cl)c(N)c4)c4c(N)ncnc43)C2)CC1
InChIKey: YFVCYTODGMGPAD-IYBDPMFKSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 439.95, ALogP 2.78, HBA 7, HBD 2, PSA 106.3, QED 0.61
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1N1Cc2cc(CNCCO)ccc2C1=O
InChIKey: XEOZTRCGSMCBCI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.5, ALogP 3.68, HBA 5, HBD 2, PSA 71.03, QED 0.58
Compound (SMILES): O=C(c1ccc(CNCCO)s1)N1CCc2c(-c3ccccc3)cccc21
InChIKey: TVWKFDKBCUUMBU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 378.5, ALogP 3.7, HBA 4, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(-c4nnn[nH]4)cc3s2)c(Cl)c1Cl
InChIKey: ADSSMWXJGIZKAA-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 394.25, ALogP 3.67, HBA 6, HBD 3, PSA 112.24, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)nc1S(=O)(=O)NCCc1ccccn1
InChIKey: KASYJIBCHCEKAR-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 497.36, ALogP 1.81, HBA 8, HBD 2, PSA 135.94, QED 0.48
Compound (SMILES): NC(c1cccc(Cl)c1)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)sc1Cl
InChIKey: SCTCXMGITXVTFZ-LHYGDETCSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 572.5, ALogP 2.9, HBA 10, HBD 4, PSA 170.52, QED 0.28
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4cc5c(nn4)OCCS5)CO3)c2c1
InChIKey: NAIYBWHMNBAOOG-CRBHIJCRSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 488.54, ALogP 2.61, HBA 10, HBD 2, PSA 107.85, QED 0.52
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(c2cc(F)ccc2Cl)C(=O)C32CC2)cc1
InChIKey: QREKQJZHRSEEOI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human GST-tagged CDK2/FLAG-Cyclin E1 (unknown origin) expressed in baculovirus expression system incubated for 60 mins by HTRF enzyme activity assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 531.01, ALogP 3.56, HBA 7, HBD 2, PSA 107.53, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(-c3c(C#N)c(-c4ccccc4)nc4c3c(-c3ccccc3)nn4-c3ccccc3)cc2)CC1
InChIKey: CVPICCCLZQMACX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 546.68, ALogP 7.04, HBA 6, HBD 0, PSA 60.98, QED 0.23
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2ccn(CC)c2C)n3C)C1
InChIKey: QLJLCTNLDTWEAZ-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 381.48, ALogP 2.58, HBA 7, HBD 1, PSA 80.87, QED 0.73
Compound (SMILES): Cc1n[nH]cc1-c1nc2ccc3[nH]nc(C)c3c2c2c1CCCC2
InChIKey: DRVLMEBWLNHJNA-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 317.4, ALogP 4, HBA 3, HBD 2, PSA 70.25, QED 0.56
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc5c(c4)OCCO5)CO3)c2c1
InChIKey: LQLWJUMWEYKNBM-PMHROOCVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 470.5, ALogP 2.59, HBA 8, HBD 2, PSA 91.3, QED 0.54
Compound (SMILES): O=C(O)[C@H](CO)NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3F)nsc2c1
InChIKey: PYPOITRVWDFPFG-IBGZPJMESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 485.5 nM (pChEMBL 6.309999942779541)
Descriptors: MW 495.53, ALogP 4.15, HBA 8, HBD 4, PSA 112.94, QED 0.29
Compound (SMILES): O=C(NO)c1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)sc2c1
InChIKey: WWQGRJKCRKPKOX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 460.11, ALogP 3.52, HBA 5, HBD 4, PSA 107.11, QED 0.35
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2)c1.O=CO
InChIKey: HLASFDALSYSWPR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 580.76, ALogP 3.71, HBA 9, HBD 1, PSA 100.13, QED 0.43
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]nc(Cl)c4c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: YLJSAFSDGFNKAC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of tracer 236 binding to recombinant human His-tagged full length CDK8/Cyclin C expressed in baculovirus expression system by Lanthascreen assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 435.92, ALogP 3.27, HBA 6, HBD 2, PSA 91.73, QED 0.5
Compound (SMILES): CCCN1CCc2c(-c3cccc(COc4cc(OCc5cccc(C#N)c5)c(CNCCNC(C)=O)cc4Cl)c3C)cccc21
InChIKey: CIWHRQOKMVZUBT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 1728 nM (pChEMBL 5.760000228881836)
Descriptors: MW 637.22, ALogP 7.34, HBA 6, HBD 2, PSA 86.62, QED 0.14