lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC
InChIKey: LBZHUGYNQMYFKH-IZEGPPFJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 60 mins by Fluo-4 AM calcium flux based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 2708.03
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2c[nH]c3ccccc23)cc1
InChIKey: MXYMPZHOVUSJMM-URLMMPGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 549.69, ALogP 4.23, HBA 5, HBD 3, PSA 111.73, QED 0.24
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1ccc2c(ccn2Cc2ccc(C(=O)NO)c(Cl)c2)c1
InChIKey: SALUDWMRYYZYRA-DMHOEKEMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human HDAC1 using FITC-H3K27(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.02, ALogP 5.41, HBA 4, HBD 3, PSA 83.36, QED 0.32
Compound (SMILES): C[C@H]1C[C@@H](N)CN(c2ncnc3[nH]c(Cl)c(-c4cccc(C#N)c4F)c23)C1
InChIKey: DJWRSWJVUXTDII-CMPLNLGQSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full length human recombinant HPK1 expressed in baculovirus-infected insect cells using 5-FAM-KRRALSSLRA-COOH peptide as substrate preincubated with enzyme and ATP for 20 mins followed by substrate addition and measured after 1 hrs by microfluidic mobility shift assay
Measurement: Ki < 0.07 nM (pChEMBL 10.154999732971191)
Descriptors: MW 384.85, ALogP 3.46, HBA 5, HBD 2, PSA 94.62, QED 0.71
Compound (SMILES): CN1CCC(CNC(=O)c2cccc(CN3CCN(c4nnc(NC(=O)Cc5ccccc5)s4)CC3)c2)CC1
InChIKey: OXNCTFQVCFNTDC-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 547.73, ALogP 3.11, HBA 8, HBD 2, PSA 93.7, QED 0.43
Compound (SMILES): Cc1ccc(-c2c(C#N)c(=O)[nH]c3ccccc23)cc1
InChIKey: GNDFTZVYDQRFCD-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: IMAP FP Assay: The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunnyvale, Calif. (product #R8139). Assays were performed at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. Solutions of test compounds were prepared in DMSO and serially diluted with DMSO to yield 8 μL of each of 10 solutions differing by 3-fold in concentration, at 32 serial dilutions per plate. 100% inhibition is determined using a known PDE9 inhibitor. 0% of inhibition is determined by using DMSO (1% final concentrations). A Labcyte Echo 555 is used to dispense 200 nL from each well of the titration plate to the 384 well assay plate. Rhesus membrane preps were diluted to 4 ng/ml, rat membrane preps diluted to 13 ng/ml, and human PDE9A2 diluted to 1 ng/ml. FAM-labeled cGMP substrate (Molecular Devices, Sunnyvale, Calif.) was at a concentration of 100 nM (Km of PDE9 for cGMP is 70-170 nM) in the assay buffer (10 mM Tris HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3 0.01% Tween-20, and 1 mM DTT).
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 260.3, ALogP 3.38, HBA 2, HBD 1, PSA 56.65, QED 0.73
Compound (SMILES): CC(=O)N[C@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@@H](C(=O)NCC(F)(F)F)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: NVWXTOVKOLNECL-HJOGWXRNSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 562.59, ALogP 2.78, HBA 5, HBD 4, PSA 125.63, QED 0.45
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc(Cl)[nH]c12
InChIKey: KRGCJFSKRSXUCY-MARJHAEGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 520.03, ALogP 3.89, HBA 5, HBD 4, PSA 97.82, QED 0.42
Compound (SMILES): O=C(CN1CCN(c2ccccc2O)CC1)Nc1nnc(COc2ccc3ccccc3c2)s1
InChIKey: YXFMFADJDGZCFW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR incubated for 12 mins in presence of NADPH
Measurement: IC50 = 2495 nM (pChEMBL 5.599999904632568)
Descriptors: MW 475.57, ALogP 3.74, HBA 8, HBD 2, PSA 90.82, QED 0.42
Compound (SMILES): COc1cc2c(C(=O)N3CCC(F)CC3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: AZCXARVWGMYXLO-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 453.51, ALogP 3.65, HBA 6, HBD 0, PSA 64.01, QED 0.59
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N4CC(O)C4)nc(Cl)nc32)[C@@H]1O
InChIKey: KICWYUMOVDZLBL-PEFNEFTPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human plasma incubated for 15 mins in presence of 15N5-AMP by LC/MS analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 573.95, ALogP -0.55, HBA 12, HBD 5, PSA 200.59, QED 0.12
Compound (SMILES): COc1ccc(Nc2nc(NCCN)nc3c2cnn3C)cc1Cl
InChIKey: OVFCTMLXUQOIGN-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 1149 nM (pChEMBL 5.940000057220459)
Descriptors: MW 347.81, ALogP 2.14, HBA 8, HBD 3, PSA 102.91, QED 0.63
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CNC(=O)c2ccc(F)c(-c3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)c2)C(C)(C)C)cc1
InChIKey: HBHSDSLZXDASLT-FLKKWHKHSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Induction of WDR5 degradation in human MV4-11 cells incubated for 18 hrs
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1030.16
Compound (SMILES): N#Cc1ccc(COc2cccc(N3C=NN(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(OC(F)F)c1
InChIKey: AAOVHYUXFRDTEK-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 621.58, ALogP 4.38, HBA 11, HBD 1, PSA 138.33, QED 0.26
Compound (SMILES): COc1cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCCC(=O)O)c1
InChIKey: WUBVXTOLZKVNEG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: DENV-2 Antiviral Assay: The antiviral activity of all the compounds of the invention was tested against the DENV-2 16681 strain which was labeled with enhanced green fluorescent protein (eGPF). The culture medium consists of minimal essential medium supplemented with 2% of heat-inactivated fetal calf serum, 0.04% gentamycin (50 mg/mL) and 2 mM of L-glutamine. Vero cells, obtained from ECACC, were suspended in culture medium and 25 μL was added to 384-well plates (2500 cells/well), which already contain the antiviral compounds. Typically, these plates contain a 5-fold serial dilution of 9 dilution steps of the test compound at 200 times the final concentration in 100% DMSO (200 nL). In addition, each compound concentration is tested in quadruplicate (final concentration range: 25 μM-0.000064 μM or 2.5 μM-0.0000064 μM for the most active compounds). Finally, each plate contains wells which are assigned as virus controls (containing cells and virus in the absence of compound), cell controls (containing cells in the absence of virus and compound) and medium controls (containing medium in the absence of cells, virus and compounds). To the wells assigned as medium control, 25 μL of culture medium was added instead of Vero cells. Once the cells are added to the plates, the plates were incubated for 30 minutes at room temperature to allow the cells to distribute evenly within the wells. Next, the plates were incubated in a fully humidified incubator (37° C., 5% CO2) until the next day. Then, DENV-2 strain 16681, labeled with eGFP, was added at a multiplicity of infection (MOI) of 0.5.Therefore, 15 μL of virus suspension was added to all the wells containing test compound and to the wells assigned as virus control. In parallel, 15 μL of culture medium was added to the medium and cell controls. Next, the plates were incubated for 3 days in a fully humidified incubator (37° C., 5% CO2). At the day of the read out, the eGFP fluorescence was measured using an automated fluorescence microscope at 488 nm (blue laser). Using an in-house LIMS system, inhibition dose response curves for each compound were calculated and the half maximal effective concentration (EC50) was determined. Therefore, the percent inhibition (I) for every test concentration is calculated using the following formula: I=100*(ST−SCC)/(SVC−SCC); ST, SCC and SVC are the amount of eGFP signal in the test compound, cell control and virus control wells, respectively. The EC50 represents the concentration of a compound at which the virus replication is inhibited with 50%, as measured by a 50% reduction of the eGFP fluorescent intensity compared to the virus control.
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 578.97, ALogP 6.23, HBA 6, HBD 2, PSA 97.33, QED 0.26
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)C(F)(F)F)s1)N1CCc2ccccc21
InChIKey: QKOREFCBYAJEKR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 375.32, ALogP 4.33, HBA 3, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): CCCCCCCNc1ccc(-c2ccccc2)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: CQVHYBNFRHDNKQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by radioligand competition binding assay
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 444.66, ALogP 7.43, HBA 2, HBD 2, PSA 41.13, QED 0.37
Compound (SMILES): CCC1(CC)CC(OCCCN2CCN(c3cccc(Cl)c3Cl)CC2)(c2ccccn2)CCO1
InChIKey: DDIKSIDUOMAEBE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 506.52, ALogP 6.18, HBA 5, HBD 0, PSA 37.83, QED 0.38
Compound (SMILES): C=C1CC[C@@](C)([C@H](C)CC(=O)[C@H]2[C@H]3C[C@@H]4[C@@]5(C)CCC[C@@](C)(C(=O)O)[C@@H]5CC[C@@]4(C=C3C(C)C)[C@]2(C)C(=O)O)[C@@]12CCC1=C2CC[C@H]2C(C)(C)C(=O)CC[C@]12C
InChIKey: IXZNGRKOKFLBFB-HGKGHRIKSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACL (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 769.12, ALogP 11.44, HBA 4, HBD 2, PSA 108.74, QED 0.25
Compound (SMILES): CCCN(C)c1ccc(CN2CCC(COc3ccc(OC)cc3)CC2)cc1
InChIKey: HGXOJTDGGCKUMK-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.55, ALogP 4.83, HBA 4, HBD 0, PSA 24.94, QED 0.62
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(Nc6ccc(S(=O)(=O)N7CCCC7)cc6)c5)cc24)CCCCC3)C1
InChIKey: HNDHLWWANDTOAT-UQIIZPHYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 582.77, ALogP 5.63, HBA 7, HBD 2, PSA 104.45, QED 0.28
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)NC)c(OC)c2)cn1
InChIKey: MXJMJNRCJKHFPP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 405.46, ALogP 3.29, HBA 7, HBD 1, PSA 83.2, QED 0.53
Compound (SMILES): Cc1cc(-c2ccc(S(N)(=O)=O)cc2)ccc1-c1cccc2ccccc12
InChIKey: NDGXTYNWIXJHRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA XII (30 to 291 residues) expressed in escherichia coli BL21 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 373.48, ALogP 5.13, HBA 2, HBD 1, PSA 60.16, QED 0.54
Compound (SMILES): CCOc1ccccc1S(=O)(=O)N1CC(c2nc(-c3ccsc3)no2)C1
InChIKey: UYJLDNIBTMAYRB-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UVM3
Assay: Inhibition of SLICK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 2.98, HBA 7, HBD 0, PSA 85.53, QED 0.64
Compound (SMILES): CC(=O)n1ccc2c(Cl)cccc21
InChIKey: PKPYWURNLKFLLG-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 193.63, ALogP 2.95, HBA 2, HBD 0, PSA 22, QED 0.63
Compound (SMILES): CC#CC(=O)NC12CC(NC3=C(Cl)C(=O)c4cccnc4C3=O)(C1)C2
InChIKey: UYIRPHWBVZGXIA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 355.78, ALogP 1.32, HBA 5, HBD 2, PSA 88.16, QED 0.8
Compound (SMILES): Cn1ncc2c(NCc3ccc(-c4ccccc4)cc3)nc(NCCN)nc21
InChIKey: AQMXUUQZIPKYQN-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 2212 nM (pChEMBL 5.659999847412109)
Descriptors: MW 373.46, ALogP 3.01, HBA 7, HBD 3, PSA 93.68, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)[nH]n2)cc1Cl
InChIKey: MAFXCWJJTNNXRU-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 435.79, ALogP 4.89, HBA 4, HBD 3, PSA 95.69, QED 0.43
Compound (SMILES): COCC(C)NC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HYGWTHZNRQOPAC-CHXLZRCRSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 431.45, ALogP -0.82, HBA 11, HBD 4, PSA 162.57, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4cc(OC)c(OC)c(OC)c4)ccc3[nH]1)CC2
InChIKey: UJZMEGCICCVIHR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 502.57, ALogP 5.08, HBA 6, HBD 1, PSA 82.25, QED 0.38
Compound (SMILES): CN(C)CCOc1ccc(Cl)cc1NC(=O)c1cc2[nH]ccc2cc1Cl
InChIKey: LWEDOMJYGSQEGS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Binding affinity to Nurr1 LBD (unknown origin) assessed as dissociation constant by Isothermal titration calorimetry
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.29, ALogP 4.67, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): O=C(CCCCCCNc1cc(N2CCCCCC2)nc(-c2cccnc2)n1)NO
InChIKey: VEEVWFOQBJGAQF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 412.54, ALogP 3.79, HBA 7, HBD 3, PSA 103.27, QED 0.31
Compound (SMILES): OC(CNCc1ccc(Cl)c(Cl)c1)Cn1c2ccccc2c2ccccc21
InChIKey: DHHMSXRKBNSCFP-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 399.32, ALogP 5.25, HBA 3, HBD 2, PSA 37.19, QED 0.46
Compound (SMILES): O=C(NO)c1nc(-c2ccc(COc3cccc(Cl)c3)cc2)no1
InChIKey: XAJKURMJPJPDIV-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human aSMase (62 to 628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 345.74, ALogP 3.09, HBA 6, HBD 2, PSA 97.48, QED 0.54
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)CCCCNC(=O)CCNCCCC[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NBKNXBMMBGBYLU-SGJBOYRNSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Reversible inhibition of 6-his tagged LSD1 (172 to 833 residues) (unknown origin) expressed in Escherichia coli Rosetta 2/6-his tagged CoREST1 (308 to 485 residues) (unknown origin) using H3K4mel peptide as substrate assessed as inhibition constant by horseradish peroxidase-coupled fluorescence assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1357.65
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1cc(O)cc(F)c1
InChIKey: UKVITUVWERJCSJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.32, ALogP 3.02, HBA 3, HBD 2, PSA 63.32, QED 0.85
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@]2(C)CCOC2)s1
InChIKey: IAHDMEANGJBWSR-HXUWFJFHSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.93, ALogP 3.78, HBA 9, HBD 1, PSA 108.35, QED 0.55
Compound (SMILES): Oc1cc(F)ccc1CNc1ncccc1-c1ccccn1
InChIKey: FIQJLLWADQSRDK-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 95300 nM (pChEMBL 4.019999980926514)
Descriptors: MW 295.32, ALogP 3.6, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCc2cccc(B(O)O)c2)no1
InChIKey: VIWKIPODVMXISU-HNNXBMFYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 430.27
Compound (SMILES): COc1ncc(-c2ccc3ncc(-c4cn(CCN5CCN(C)CC5)nn4)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: MBDYLGBKRNAOKO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 610.65, ALogP 2.38, HBA 12, HBD 1, PSA 135.67, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: ZHHXFSGDQNWHLP-ZPARYWOESA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1867.08
Compound (SMILES): CCC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2cnn(C)c2)c2c(N)ncnc21
InChIKey: YZMZXFUBZXRYHX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 484.96, ALogP 4.2, HBA 10, HBD 1, PSA 118.15, QED 0.39
Compound (SMILES): O=P([O-])([O-])CP(=O)([O-])C[C@@H](O)[C@H]1O[C@@H](n2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)[C@H](O)[C@@H]1O.[Na+].[Na+].[Na+]
InChIKey: ZAPXBEGXUMFAJV-RZLRYBNVSA-K
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant CD73 (unknown origin)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 585.29, ALogP 1.37, HBA 9, HBD 6, PSA 195.46, QED 0.2
Compound (SMILES): Cc1ccc(N2CCCC(c3nc(-c4ccc(F)c5cn[nH]c45)no3)CC2=O)cc1
InChIKey: XEZSXXOBVNNSJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 = 1354 nM (pChEMBL 5.869999885559082)
Descriptors: MW 405.43, ALogP 4.36, HBA 5, HBD 1, PSA 87.91, QED 0.55
Compound (SMILES): CC(CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)Nc1ncnc2c(-c3ccccc3)csc12
InChIKey: VEZRBTWWWJVBHB-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 562.55, ALogP 5.47, HBA 7, HBD 1, PSA 78.43, QED 0.32
Compound (SMILES): Nc1nn(-c2cccc(F)c2)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: IZWKLYQKKXPMFL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 370.34, ALogP 1.04, HBA 7, HBD 4, PSA 135.16, QED 0.39
Compound (SMILES): COc1cc(-c2ccnc3[nH]ccc23)cc(OC)c1OC
InChIKey: KUUUESUFIZUTKO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 284.31, ALogP 3.26, HBA 4, HBD 1, PSA 56.37, QED 0.8
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1C[C@H](c2ccc3cc(CN4CCC5(CCC5)C4)[nH]c3c2)[C@@H](O)[C@H]1O
InChIKey: ZHPWKXXHQQEEIH-ABZSKANCSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3/full length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using synthetic RNA 5'P-uacacucgaucuggacuaaagcugcuc-3' and SAM as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by RF/MS analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 551.49, ALogP 4.08, HBA 7, HBD 4, PSA 116.22, QED 0.3
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2cccc(OC)c2)cc1.[I-]
InChIKey: MWADYYYVZNYUCL-CALJPSDSSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membrane assessed as inhibition constant by direct gamma counting method
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 354.51, ALogP 5.12, HBA 2, HBD 0, PSA 18.46, QED 0.44
Compound (SMILES): O=C1C[C@@H](c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1ccc(F)cc1
InChIKey: BKJFYBNBUSLPGV-LBPRGKRZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 409.4, ALogP 4.19, HBA 5, HBD 1, PSA 87.91, QED 0.55
Compound (SMILES): COc1ncc(-c2cc(Oc3ccc(/N=N\c4ccc(Oc5cc(-c6cnc(OC)c(NS(=O)(=O)c7ccc(F)cc7F)c6)cc6c(C)ncnc56)cc4)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: ZXOIHJSAGGLCHH-VOYALFGYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP under irradiation with 365 nm UV light by ADP-Glo luminescent assay
Measurement: IC50 = 5.24 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1095.09
Compound (SMILES): O=C(NO)c1cc(-c2ccc(-c3ccc(Cl)cc3)cc2)on1
InChIKey: YFKDVAVPGFZNID-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human aSMase (62 to 628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.73, ALogP 3.78, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): CN1CCC2(CC1)CN(c1ncnc3[nH]c(Cl)c(-c4cccc(C#N)c4)c13)CCO2
InChIKey: ZNRKSAWCBMXCBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full length human recombinant HPK1 expressed in baculovirus-infected insect cells using 5-FAM-KRRALSSLRA-COOH peptide as substrate preincubated with enzyme and ATP for 20 mins followed by substrate addition and measured after 1 hrs by microfluidic mobility shift assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 422.92, ALogP 3.45, HBA 6, HBD 1, PSA 81.07, QED 0.68
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4cccnc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: GYDXOKFHAUGCNH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 477.33, ALogP 5.16, HBA 6, HBD 3, PSA 117.2, QED 0.35
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIKey: MVZDVDKOXKQGDM-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 461.31, ALogP 4.83, HBA 6, HBD 0, PSA 92.72, QED 0.41
Compound (SMILES): Cc1c(N2CCc3cnc(Nc4ccc(Cn5nccn5)cc4)nc3C2)cnc2c1NCCO2
InChIKey: UQDMPNLTWHNBIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells preincubated for 15 mins followed by MBP and ATP addition measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 455.53, ALogP 2.93, HBA 10, HBD 2, PSA 105.91, QED 0.47
Compound (SMILES): O=C(Nc1cccc(-c2nncn2C2CC2)n1)c1cc(-c2cnc(Cl)nc2)cn(Cc2ccccc2F)c1=O
InChIKey: XRQCIMFAXNKANG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 542.96, ALogP 4.39, HBA 9, HBD 1, PSA 120.48, QED 0.3
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3cc(O)cc(F)c3)s2)c1=O
InChIKey: ATRQNCSIHCRLAG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 333.34, ALogP 1.56, HBA 7, HBD 1, PSA 77.12, QED 0.79
Compound (SMILES): C=CC(C)(C)C(OC(C)=O)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
InChIKey: LPCCNHJPAFYUMQ-JFMUQQRKSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as increase in IP-1 accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.42, ALogP 3.45, HBA 8, HBD 2, PSA 109.94, QED 0.33
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1Cl
InChIKey: VLWYISNAQGGZPS-LJQIRTBHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 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 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 636.98, ALogP 6.89, HBA 5, HBD 4, PSA 113.68, QED 0.21
Compound (SMILES): OCc1cn(-c2ccc3c(c2)B(O)OC3)nn1
InChIKey: STRKIRKKIBQSAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 231.02
Compound (SMILES): Cc1nnc(C#C[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C2(c3ccc(OC(F)(F)F)cc3)CC2)o1
InChIKey: UAZADJXNBGZJGI-AEFFLSMTSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 519.48, ALogP 1.71, HBA 7, HBD 2, PSA 140.65, QED 0.53
Compound (SMILES): N#Cc1ccc(N(CCCc2ccc(OS(N)(=O)=O)c(Cl)c2)n2cnnc2)cc1
InChIKey: OEJVEKYDOAHNLX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2.099 nM (pChEMBL 8.680000305175781)
Descriptors: MW 432.89, ALogP 2.29, HBA 8, HBD 1, PSA 127.13, QED 0.58
Compound (SMILES): CCNS(=O)(=O)c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1N[C@@H](C)CC
InChIKey: HWMQDRPRVMUNDD-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S mutant (unknown origin) phosphorylation
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 520.64, ALogP 2.33, HBA 11, HBD 3, PSA 160.86, QED 0.34
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: XAVAAWGJJORHST-AWEZNQCLSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT8
Assay: Activation of Nln (unknown origin) using Mca-Pro-Leu-Gly-Pro-D-Lys(DNP)- OH as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins by fluorescence based assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.36, ALogP 1.12, HBA 3, HBD 4, PSA 99.59, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OCc4cccc(C)c4)c3c[n+]1CC2.[Br-]
InChIKey: ZJDFWYFAYRTEHX-UHFFFAOYSA-M
Target: Collagen alpha-1(I) chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02452
Assay: Inhibition of COL1A1 (unknown origin) expressed in human LX2 cells incubated for 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 442.54, ALogP 5.26, HBA 4, HBD 0, PSA 40.8, QED 0.38
Compound (SMILES): CCCC(=O)N1CCCC(C(C)NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)C1
InChIKey: RHECULCAGFUPGT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 521.68, ALogP 5.11, HBA 4, HBD 2, PSA 95.58, QED 0.43
Compound (SMILES): COc1ccc2c3c(oc2c1)CN(C(=O)/C=C/c1ccc(C(=O)NO)cc1)CC3
InChIKey: BPXVOPWADLXFAL-RUDMXATFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 392.41, ALogP 3.16, HBA 5, HBD 2, PSA 92.01, QED 0.4
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(NC(C)(C)C)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: LSYVWBNRYAVWHA-KRFVKYSKSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 339.45, ALogP 2.69, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cccc(C(=O)Nc2ccc(C(=O)Nc3cccc(OP(=O)(O)O)c3)cc2CC2CCCCC2)c1
InChIKey: HHGNJZAJXMEYPC-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of recombinant human Wip1 (1 to 420 residues) using human ATM phosphopeptide (AFEEG-pS-QSTTIGY) as substrate incubated for 7 mins by Bio-mol green assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 662.08, ALogP 7.69, HBA 5, HBD 5, PSA 154.06, QED 0.11
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(C#Cc2ccccc2)cc1.[I-]
InChIKey: HBDLJMPQDOAOFC-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 322.47, ALogP 4.34, HBA 1, HBD 0, PSA 9.23, QED 0.54
Compound (SMILES): COc1ccc(-c2nc3sccn3c2NC(C)(C)C)cc1O
InChIKey: WBDAJJMJPBFFNX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using L-tryptophan as substrate assessed as reduction in N-formyl kynurenine formation by UV-visible spectroscopic analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 317.41, ALogP 3.99, HBA 6, HBD 2, PSA 58.79, QED 0.77
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2ccn(Cc3cccc(C(C)(C)F)c3)c(=O)c2)nc(N)n1
InChIKey: ZLCJWBOJCKDMQW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 453.52, ALogP 4.99, HBA 6, HBD 1, PSA 97.59, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc(Cl)c(C(=O)NCc3cn(-c4cc(Cl)ccn4)nn3)c2)cc1OC
InChIKey: QDNOUFLOVLDWSZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 284.7 nM (pChEMBL 6.550000190734863)
Descriptors: MW 484.34, ALogP 4.58, HBA 7, HBD 1, PSA 91.16, QED 0.41
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCN(C)CC3)nc2N1C1CCCC1
InChIKey: HYBJJIWZOKSTHG-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 562.72, ALogP 2.87, HBA 9, HBD 1, PSA 97.38, QED 0.55
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCOCC3)CC4)nc2N1CC1CCCCC1
InChIKey: GGVHAVDTMKMLJT-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 577.73, ALogP 3.59, HBA 9, HBD 1, PSA 103.37, QED 0.5
Compound (SMILES): CC(C)c1ccc2[nH]cc(C3=CCCNC3)c2c1
InChIKey: SSELQMKYGKUMQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with RLuc-fused Galphaq/GFP2/Gy9/Gbeta3 assessed as Gaq hetero trimeric G protein activation incubated for 30 mins using coelenterazine 400a as a substrate by BRET assay
Measurement: EC50 = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 240.35, ALogP 3.67, HBA 1, HBD 2, PSA 27.82, QED 0.82
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(F)(c3ccnc(NS(=O)(=O)C4CC4)n3)C(C)C)nc2)n1
InChIKey: CLEAOANUAGWVOI-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 515.57, ALogP 3.09, HBA 9, HBD 2, PSA 148.95, QED 0.42
Compound (SMILES): O=C1CC2(CN(CCCc3cccc(F)c3)C2)CN1c1ccccc1
InChIKey: YNXRTWABQKEBAK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane at 1 uM by liquid scintillation counting analysis relative to control
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 338.43, ALogP 3.5, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CN1CCCC(NC(=O)Nc2ccc(-c3ccc4ncn(-c5cccc(NS(C)(=O)=O)c5)c4c3)cc2)C1
InChIKey: SQQRBCIIPSPSSR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 518.64, ALogP 4.28, HBA 6, HBD 3, PSA 108.36, QED 0.35
Compound (SMILES): CCOCCOc1ccc(-c2ncc[nH]2)cc1NC(=O)C#Cc1cc(OC)c(OC)c(OC)c1
InChIKey: WCOJKQVBIGKRIH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 55.64 nM (pChEMBL 7.25)
Descriptors: MW 465.51, ALogP 3.51, HBA 7, HBD 2, PSA 103.93, QED 0.35
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2cccc(-n3ccnc3)n2)CC1
InChIKey: VJFJTLGYLJVJMI-JOCQHMNTSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 300.36, ALogP 1.95, HBA 5, HBD 1, PSA 69.04, QED 0.94
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccc(C(F)(F)F)cc4)n3n2)CC1
InChIKey: ZFTQGXDFBGKUJV-AFARHQOCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 599.68, ALogP 5.63, HBA 8, HBD 3, PSA 117.65, QED 0.25
Compound (SMILES): Cl.Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1C1CC1
InChIKey: BADQMZCJKUYSPU-ZXPGKYBVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 142.6 nM (pChEMBL 6.849999904632568)
Descriptors: MW 470.95, ALogP 4.77, HBA 4, HBD 2, PSA 58.95, QED 0.56
Compound (SMILES): CN(C)c1cc[n+](Cc2ccc(SSc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: SATUPRSGUDXVIW-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human Choline kinase alpha 1 incubated for 10 mins by liquid-scintillation counter analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 488.73, ALogP 5.29, HBA 4, HBD 0, PSA 14.24, QED 0.23
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(C(=O)Nc4ccc5cnn(C)c5c4)c4cc(-c5cn[nH]c5)ccc43)C2)C1
InChIKey: ZYLZHHCYSDMOND-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Agonist activity at SOS1 in human HeLa cells expressing wild type KRAS assessed as increase in p-ERK level incubated for 30 mins by Western blot analysis
Measurement: EC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 506.57, ALogP 3.91, HBA 7, HBD 2, PSA 113.73, QED 0.35
Compound (SMILES): CNCCN(C)Cc1cncc(-c2ccc(NC(=O)N3CCOCC3)cc2)c1
InChIKey: MFMYJCOJEZJZBF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 = 1348 nM (pChEMBL 5.869999885559082)
Descriptors: MW 383.5, ALogP 2.26, HBA 5, HBD 2, PSA 69.73, QED 0.77
Compound (SMILES): O=C(Nc1cccc2nc(C(F)(F)F)n(C3CC3c3ccccc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: GELRXIBHKSLXOJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 534.32, ALogP 6.41, HBA 5, HBD 2, PSA 84.22, QED 0.32
Compound (SMILES): N#Cc1ccc(-c2cncc(OCCCF)c2)cc1Cl
InChIKey: SFMXBWCURAJDBX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 290.73, ALogP 4.01, HBA 3, HBD 0, PSA 45.91, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc(Nc2c(C)cccc2C)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: IFHNPNISIBMWRR-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 474.59, ALogP 2.75, HBA 8, HBD 5, PSA 137.5, QED 0.18
Compound (SMILES): CC12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C1=C(C3=O)S(=O)(=O)CCN1
InChIKey: BOWXVFKIAWTBOA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using L-tryptophan as substrate assessed as reduction in N-formyl kynurenine formation by measuring inhibition constant by UV-visible spectroscopic analysis
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 423.45, ALogP 2.07, HBA 7, HBD 1, PSA 110.52, QED 0.69
Compound (SMILES): CCN(CCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)c1cc(C(F)(F)F)c(=O)[nH]n1
InChIKey: YDFOEKWOBCVHSC-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Displacement of biotinylated RBN011147 probe from PARP7 (unknown origin) preincubated for 1 hr followed by probe addition and measured after 1.5 hrs by electrochemiluminescent assay
Measurement: IC50 = 0.179 nM (pChEMBL 9.75)
Descriptors: MW 507.44, ALogP 2.55, HBA 7, HBD 1, PSA 98.32, QED 0.58