lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc(Cl)cc4Cl)s3)cc2)CC1
InChIKey: LDYJFQFMUDGPPS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 462.41, ALogP 4.76, HBA 7, HBD 2, PSA 74.49, QED 0.53
Compound (SMILES): Cc1cc(N2CCN(C)CC2)cnc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: WTDHONKZUZNMOZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 477.42, ALogP 4.46, HBA 8, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)nc2)CC1
InChIKey: PUWXPMFEDYRLTM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.39, ALogP 4.15, HBA 8, HBD 2, PSA 87.38, QED 0.55
Compound (SMILES): C[N+]1(C)CC[C@H](Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]
InChIKey: VUPBXVOBUWSAOS-ZKFIQTTMSA-M
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response treated for 1 sec in presence of acetylcholine at holding potential of -70 mV by two electrode voltage-clamp assay
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 294.42, ALogP 4.08, HBA 1, HBD 0, PSA 9.23, QED 0.61
Compound (SMILES): COCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)n(C)n1
InChIKey: MTNBRBDFNSGQKB-GXTWGEPZSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 full length catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2, CPC Scientific, Sunnyvale, Calif.) (SEQ ID NO:1). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Matl enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (±inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.47, ALogP 2.31, HBA 7, HBD 3, PSA 123.16, QED 0.65
Compound (SMILES): COCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)n(C)n1
InChIKey: MTNBRBDFNSGQKB-GXTWGEPZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Biochemical Assay: The purpose CDK4/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK4/Cyclin D3 catalyses the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:3). The mobility shift assay electrophoretically separates the fluorescently labelled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (±inhibitor), 10 mM MgCl2, 1 mM DTT, 3.5 mM ATP, 0.005% TW-20, 3 μM 5-FAM-Dyrktide, 3 nM (active sites) activated CDK4/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.47, ALogP 2.31, HBA 7, HBD 3, PSA 123.16, QED 0.65
Compound (SMILES): COCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)n(C)n1
InChIKey: MTNBRBDFNSGQKB-GXTWGEPZSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Biochemical Assay: The purpose of the CDK6/Cyclin D3 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D3 catalyses the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:3). The mobility shift assay electrophoretically separates the fluorescently labelled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (±inhibitor), 2% glycerol, 10 mM MgCl2, 1 mM DTT, 3.5 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 4 nM (active sites) activated CDK6/Cyclin D3 in 40 mM HEPES buffer at pH 7.5.
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 404.47, ALogP 2.31, HBA 7, HBD 3, PSA 123.16, QED 0.65
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)c1ccno1)C2
InChIKey: UMFHAUNGEIGDID-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 434.43, ALogP 3.95, HBA 7, HBD 0, PSA 94.49, QED 0.47
Compound (SMILES): Cc1nnn(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CCCO1)C2
InChIKey: JQPBMFRJWHTYAJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 437.48, ALogP 2.75, HBA 7, HBD 0, PSA 82.37, QED 0.61
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)CCS(C)(=O)=O)C2
InChIKey: DVVPHPORYSWGRG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 473.53, ALogP 3.08, HBA 7, HBD 0, PSA 102.6, QED 0.52
Compound (SMILES): CC(=O)N1CCc2nc(OCc3c(-c4ccc(F)cc4)noc3C)ccc2C1
InChIKey: FVRQRXRVKLGUHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 381.41, ALogP 3.67, HBA 5, HBD 0, PSA 68.46, QED 0.69
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2cccc(C)n2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: LBAJFFJMDUBIOP-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 446.48, ALogP 2.23, HBA 11, HBD 3, PSA 144.66, QED 0.39
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1cccc(OC)c1
InChIKey: GUMLMJIQSBYOSJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 360.46, ALogP 4.57, HBA 5, HBD 1, PSA 65.96, QED 0.55
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Nc1cc(F)cc(F)c1)c1ccc(Cl)c(Cl)c1
InChIKey: XGEKTCWUGQWVPD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 426.68, ALogP 6.96, HBA 2, HBD 1, PSA 29.1, QED 0.45
Compound (SMILES): C#Cc1c[n+](C)ccc1NC(=O)CC(=O)N1Cc2ccccc2C1.[I-]
InChIKey: FGQPRQWRACRCSI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 320.37, ALogP 1.36, HBA 2, HBD 1, PSA 53.29, QED 0.53
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1S(=O)(=O)N1CC2(CN(C(C)C3CCCO3)C2)C1
InChIKey: PNRAHSQNVDULEX-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP in HEK293T cells using zymosterol-d5 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by LC-MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 419.47, ALogP 2.28, HBA 5, HBD 0, PSA 62.74, QED 0.75
Compound (SMILES): CC(C)(C)n1nc(-c2nc3cc(Cl)ccc3[nH]2)cc1-c1ccccc1
InChIKey: HKQGHZDDXKUGFV-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in HEK293 cells assessed as inhibition of UDP-induced IP3 production preincubated for 0.5 hrs followed by UDP stimulation and measured after 12 hrs by ELISA analysis
Measurement: IC50 = 216.22 nM (pChEMBL 6.670000076293945)
Descriptors: MW 350.85, ALogP 5.5, HBA 3, HBD 1, PSA 46.5, QED 0.52
Compound (SMILES): COc1cc(CCCS(=O)(=O)[O-])ccc1O[C@H](Cc1cccc(OC)c1O)CS(=O)(=O)[O-].[Na+].[Na+]
InChIKey: YDEXUEFDPVHGHE-GGMCWBHBSA-L
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor XIa
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 490.55, ALogP 2.11, HBA 8, HBD 3, PSA 156.66, QED 0.38
Compound (SMILES): CC1(C)CCc2c(O)cc(CCc3cc(O)c4c(c3)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)O4)cc2O1
InChIKey: VJWKPCYKFHMZSX-ITLAICGJSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in DHE transfer from liposome (Le mimicking ER) to liposome (Lg mimicking golgi) with compound by FRET assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 466.62, ALogP 5.48, HBA 5, HBD 3, PSA 79.15, QED 0.56
Compound (SMILES): O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cncc3cc[nH]c23)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: YTLGVZRREVMTAU-NRFANRHFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 514.44, ALogP 4.58, HBA 5, HBD 2, PSA 81.33, QED 0.41
Compound (SMILES): CC(C)(C)n1nc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)cc1-c1ccco1
InChIKey: XYIKFISRFRVGFA-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in HEK293 cells assessed as inhibition of UDP-induced IP3 production preincubated for 0.5 hrs followed by UDP stimulation and measured after 12 hrs by ELISA analysis
Measurement: IC50 = 15.24 nM (pChEMBL 7.820000171661377)
Descriptors: MW 374.37, ALogP 5.46, HBA 4, HBD 1, PSA 59.64, QED 0.51
Compound (SMILES): COc1cc(OC)cc(OC(=O)c2ccc(C(F)(F)F)nc2Nc2cc(Cl)ccc2C)c1
InChIKey: MTDGUHWGLZSANS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase RNase H activity expressed in Escherichia coli M15 using 5-GTTTTCTTTTCCCCCCTGAC-3 Fluorescein/5CAAAAGAAAAGGGGGGACUG-3-Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 466.84, ALogP 6.04, HBA 6, HBD 1, PSA 69.68, QED 0.35
Compound (SMILES): CN(C)C(=O)C(c1cccc(C(F)(F)F)c1)N(C)C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: CDLKTYSFBSQVNY-UHFFFAOYSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 508.46, ALogP 6.29, HBA 2, HBD 0, PSA 40.62, QED 0.38
Compound (SMILES): CO[C@@]1(c2cc(C)cc(-n3cc(C4CCN(C)CC4)c4cnc(NC(N)=O)cc43)n2)CCOC1
InChIKey: VPHRJTDZXJAQAU-VWLOTQADSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 (unknown origin)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 464.57, ALogP 3.29, HBA 7, HBD 2, PSA 107.53, QED 0.6
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccc(CN5CCS(=O)(=O)CC5)cc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: QBOBWYXKGQUGDX-IMIIHFCZSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 582.64, ALogP -0.1, HBA 13, HBD 4, PSA 190.72, QED 0.24
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)c2cnc3c(c2)OCCO3)CC1
InChIKey: UDMIRODMUPJOGS-DUXPYHPUSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 459.41, ALogP 2.17, HBA 7, HBD 0, PSA 90.43, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1CCCCC1CNCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: VBBJBRSQHXHSHU-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 545.64, ALogP 3.15, HBA 9, HBD 2, PSA 122.34, QED 0.37
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Oc1ccc(F)cc1
InChIKey: BAYFMGSXOKNAJZ-VXGBXAGGSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 278.25, ALogP 3.44, HBA 2, HBD 1, PSA 29.46, QED 0.84
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1cccc(-c2ccccc2)c1)C(=O)O
InChIKey: SFXJNGALOXJFLZ-DEOSSOPVSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 543.51, ALogP 4.56, HBA 8, HBD 3, PSA 154.61, QED 0.14
Compound (SMILES): O=C(O)c1ccc(Nc2nc(Oc3c(Cl)cccc3Cl)nc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: SDZUWHZGWJBDLG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 521.28, ALogP 7.1, HBA 6, HBD 2, PSA 97.23, QED 0.28
Compound (SMILES): Cc1noc(C)c1COc1cc(Cl)ccc1C(=O)NCc1ccccc1
InChIKey: FPHVUHWOWQROTL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.84, ALogP 4.45, HBA 4, HBD 1, PSA 64.36, QED 0.7
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)[C@@H]3CCN(c4ccc5nccn5n4)C3)cc2C(F)(F)F)CC1
InChIKey: RQUDPSQQOFAWOC-GOSISDBHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 487.53, ALogP 2.96, HBA 7, HBD 1, PSA 69.01, QED 0.6
Compound (SMILES): CN1CCN(c2ccc3c(NCCN)nc(C4(c5ccc(Cl)cc5)CCCC4)nc3c2)CC1
InChIKey: FXEZJVHAWADIRT-UHFFFAOYSA-N
Target: DDB1- and CUL4-associated factor 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q66K64
Assay: Binding affinity to Avi-tagged DCAF1 (1073 to 1399 residues) (unknown origin) expressed in baculovirus infected in Sf9 insect cells by SPR analysis
Measurement: Kd = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 465.05, ALogP 4.27, HBA 6, HBD 2, PSA 70.31, QED 0.57
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3ccccc3)nc2C)ccc1OC
InChIKey: VJPOJSASYDQQEN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human recombinant full length GST tagged P14KIII alpha (residues 1 to 854) incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.62, ALogP 4.34, HBA 6, HBD 1, PSA 88.6, QED 0.5
Compound (SMILES): N#Cc1cccc(-c2c(Cl)[nH]c3ncnc(N4CCCC[C@@H](N)C4)c23)c1
InChIKey: USCZVGYOJSCMBR-CQSZACIVSA-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 366.86, ALogP 3.47, HBA 5, HBD 2, PSA 94.62, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccccc4)c(F)c3)c2cc1OC
InChIKey: LCXRHCNJNUBZCU-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 433.44, ALogP 5.83, HBA 5, HBD 2, PSA 81.71, QED 0.4
Compound (SMILES): CC(C)(C)c1ccn(-c2cccc(CN[C@H]3CCC[C@@H](Nc4ccc5[nH]ncc5c4)C3)c2)c(=O)c1
InChIKey: ABEOBJODDVJCGS-BJKOFHAPSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 469.63, ALogP 5.52, HBA 5, HBD 3, PSA 74.74, QED 0.35
Compound (SMILES): O=C(NCc1cn2cc(CO)ccc2n1)c1cccc2[nH]ncc12
InChIKey: CKEZSDUHZCQTHI-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.34, ALogP 1.63, HBA 5, HBD 3, PSA 95.31, QED 0.53
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(C(=O)NCCOCCO)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: WXAHYWBDLXINQK-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 520.59, ALogP 2.08, HBA 9, HBD 6, PSA 157.73, QED 0.2
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3c2cnn3C2CCS(=O)(=O)CC2)n[nH]1
InChIKey: CNDHNCBFTRUZMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 642.09, ALogP 5.15, HBA 10, HBD 4, PSA 159.58, QED 0.18
Compound (SMILES): O=C1/C(=C/c2ccco2)CCc2cc(O)ccc21
InChIKey: KRLHGIKUPLHQFS-PKNBQFBNSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 240.26, ALogP 3.2, HBA 3, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): CCOc1cc(OCCCC(F)(F)F)ccc1-c1cc(-c2ccc(C)cc2)c(-c2nnn[nH]2)c(=O)[nH]1
InChIKey: QKNWQZLQDVAGCI-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 499.49, ALogP 5.32, HBA 6, HBD 2, PSA 105.78, QED 0.3
Compound (SMILES): c1cncc(-c2noc(-c3nn[nH]n3)n2)c1
InChIKey: VHGHZNQLKRUDNK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human RPTEC assessed as transcriptional activation incubated for 72 hrs under normoxic condition by luciferase assay
Measurement: EC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 215.18, ALogP 0.31, HBA 7, HBD 1, PSA 106.27, QED 0.66
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4ccc(F)cc4F)c3Cl)CC2=O)CCO1
InChIKey: WYTXSWVPAXOIQI-HMFCALDFSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum Plasmepsin X using Dabcyl-GSMLEVENDAEG-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every 2 mins for 30 mins by FRET assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 447.91, ALogP 4.82, HBA 3, HBD 2, PSA 65.42, QED 0.71
Compound (SMILES): Cc1cc(C)cc(Oc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: HUNXDDALYGLTLR-FQEVSTJZSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 495.47, ALogP 3.51, HBA 8, HBD 3, PSA 154.61, QED 0.2
Compound (SMILES): COC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: UFKLYTOEMRFKAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.48, ALogP 2.48, HBA 7, HBD 2, PSA 100.47, QED 0.82
Compound (SMILES): Oc1ccc(-c2ccc(-c3cc4cccnc4[nH]3)cc2)cc1
InChIKey: PJUOISILPVTGGD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 286.33, ALogP 4.6, HBA 2, HBD 2, PSA 48.91, QED 0.57
Compound (SMILES): COc1c(F)cc2c(C)c(Cn3ccnc3)ccc2c1F
InChIKey: KIVKRWSGSZUAJT-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 = 959.4 nM (pChEMBL 6.019999980926514)
Descriptors: MW 288.3, ALogP 3.68, HBA 3, HBD 0, PSA 27.05, QED 0.73
Compound (SMILES): C#CCN(C)CCCOc1cc(N)c(Cl)cc1Cl
InChIKey: AKWMWKXSORNDQM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 287.19, ALogP 2.91, HBA 3, HBD 1, PSA 38.49, QED 0.5
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@H]4CCc5nc(N)sc5C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: MKDMZRDYSAYRKH-WFXPICPOSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 511.57, ALogP -0.25, HBA 13, HBD 5, PSA 192.25, QED 0.24
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1Cn1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
InChIKey: QOXYNSJNXXZEKN-HGYYMRRCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 464.75, ALogP 2.84, HBA 7, HBD 3, PSA 96.09, QED 0.5
Compound (SMILES): C[C@H](NC(=O)c1ccc2[nH]c(=O)n([C@H](C)C(C)(C)C)c2c1)c1ncc(Cl)cn1
InChIKey: ZHUASTCJRPOEOT-NWDGAFQWSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 401.9, ALogP 3.87, HBA 5, HBD 2, PSA 92.67, QED 0.69
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(CN2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)cc1
InChIKey: NDVYWEODQRPBJE-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 535.72, ALogP 3.11, HBA 8, HBD 2, PSA 93.7, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: WACZWOGNNITQFH-PBDSKCKISA-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 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1944.25
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3cccc(NS(=O)(=O)C4CC4)n3)cc2)c1
InChIKey: RIPFCUFMXCONTN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 480.59, ALogP 4.36, HBA 6, HBD 2, PSA 110.28, QED 0.47
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: IRNFDGGRPSGOTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 443.42, ALogP 3.62, HBA 8, HBD 2, PSA 150.86, QED 0.32
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2c(C)cc(C)cc2C)=C1C
InChIKey: HDCCCLOSRASZLY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.98, ALogP 5.24, HBA 4, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): CC1CCN(c2cc(C(N)=O)nc3cc(CN4C(=O)CCC4=O)ccc23)CC1
InChIKey: OXXKQUZSOUKVSV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 380.45, ALogP 2.22, HBA 5, HBD 1, PSA 96.6, QED 0.82
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)cc2Cl)[C@H]1NC(C)=O
InChIKey: LUZNAQCQCGQCEP-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 475.03, ALogP 4.86, HBA 4, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)NCCC(=O)NCCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: YVDCINMNXNRYMU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 21.03 nM (pChEMBL 7.679999828338623)
Descriptors: MW 656.67, ALogP 5.29, HBA 9, HBD 3, PSA 127.47, QED 0.23
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1c(C)noc1C
InChIKey: DAFRZLNJPHGVSG-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 262.33, ALogP 2.78, HBA 4, HBD 1, PSA 69.12, QED 0.86
Compound (SMILES): CC1(CN)CCN(c2cnc3nc(Sc4ccnc(N)c4Cl)ccc3n2)CC1
InChIKey: FZVDMPMSYYNXLJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 415.95, ALogP 3.37, HBA 8, HBD 2, PSA 106.84, QED 0.67
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CN(C)Cc1ccccc1
InChIKey: GDBZZMFBYBNOPL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 496.35, ALogP 2.63, HBA 5, HBD 1, PSA 67.87, QED 0.43
Compound (SMILES): CO[C@@H]1[C@@H](O)C=C(Cl)C(=O)[C@]12CCc1cc(O)cc(Cl)c1O2
InChIKey: AJQWVMIBHMPPJN-NILFDRSVSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using beta-PNPG as substrate incubated for 30 mins by Spectra max microplate reader analysis
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 345.18, ALogP 2.19, HBA 5, HBD 2, PSA 75.99, QED 0.82
Compound (SMILES): Cc1cc(OCCc2ccc[n+]([O-])c2)ccc1Cl
InChIKey: NZCWGPVYIHWZPG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 263.72, ALogP 2.9, HBA 2, HBD 0, PSA 36.17, QED 0.63
Compound (SMILES): CCNC(=O)c1ccc2c([C@H]3CCN(CC4(O)CCOCC4)C[C@@H]3C)c(C)nn2c1
InChIKey: SMHIDGFZIFNQKM-LPHOPBHVSA-N
Target: YEATS domain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95619
Assay: Binding affinity to human his-tagged recombinant YEATS4 expressed in Escherichia coli assessed as inhibition constant using biotin tagged lysine 27-crotonylated histone H3 peptide as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by FRET analysis
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 414.55, ALogP 2.36, HBA 6, HBD 2, PSA 79.1, QED 0.79
Compound (SMILES): Fc1ccc(C(CCc2ccccc2)c2c[nH]cn2)cc1
InChIKey: MCTXDFLYUKWYCX-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 = 699.84 nM (pChEMBL 6.159999847412109)
Descriptors: MW 280.35, ALogP 4.31, HBA 1, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): CCn1c2ccc(OCC(C)C)cc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: CVTLBXGYBAYLDS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 492.64, ALogP 5.57, HBA 5, HBD 1, PSA 77.4, QED 0.33
Compound (SMILES): O=C(CCCCCCNC(=O)C(Cl)Cl)Nc1ccccc1[As]1SCCCS1
InChIKey: IBHPVHCZSMKULI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins in presence of ATP by kinase glo luminescent kinase assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 511.37
Compound (SMILES): COc1ccc(-c2nn([C@H](C)c3nn(-c4cccnc4)c4cc(Cl)ccc34)c3ncnc(N)c23)cc1F
InChIKey: ZNCDEDBKQOCMSJ-CQSZACIVSA-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 = 114.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 514.95, ALogP 5.22, HBA 9, HBD 1, PSA 109.56, QED 0.34
Compound (SMILES): COc1ccc(CNC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c(-c2ccccc2)c1
InChIKey: MWHOEMHDLWMJAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 488.63, ALogP 4.38, HBA 5, HBD 2, PSA 66.07, QED 0.41
Compound (SMILES): COc1cc(-c2cccc3nncn23)cc(OC)c1OC
InChIKey: DZMJLWFHBUSDJK-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 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 285.3, ALogP 2.42, HBA 6, HBD 0, PSA 57.88, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3cnn(C)c3)cc(C(F)(F)F)c2)cc1Nc1cccc2c1C(=O)C(=O)N2C
InChIKey: BYQUXIPYNMMOEC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type N-terminal His-tagged c-Abl (2 to 1130 residues) (unknown origin) expressed in Sf21 insect cells using Tk-substrate preincubated for 5 mins followed by substrate addition and measured after 40 mins in the presence of ATP by HTRF based FRET assay
Measurement: IC50 = 95.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 533.51, ALogP 5.57, HBA 6, HBD 2, PSA 96.33, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(=O)c4cnc(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)n4c3c2)cn1
InChIKey: GYQFVNINNLAMOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to RIOK2 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 520.52, ALogP 4.34, HBA 7, HBD 2, PSA 87.55, QED 0.37
Compound (SMILES): Nc1nn(-c2ccc(Cl)cc2)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: XZQVBMFLMCWRKC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 386.8, ALogP 1.55, HBA 7, HBD 4, PSA 135.16, QED 0.39
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CCN(C(=O)CN(C)C)C2(C)C
InChIKey: ZDOUZYPNUBKINL-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 462.6, ALogP 3.03, HBA 6, HBD 1, PSA 77.59, QED 0.64
Compound (SMILES): Clc1ccc(CCN2CCC3(CCN(CCc4ccccc4)C3)C2)cc1Cl
InChIKey: SKSFCOZNSROOKA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-(+)-DTG from rat liver homogenate S2R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 403.4, ALogP 5.18, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): COc1ccc(-c2noc(-c3cccc(OCC(=O)Nc4ccc(F)cc4)c3)n2)cc1
InChIKey: HWOXJRREDSHBJW-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to His-tagged recombinant human TIM3 expressed in HEK293 cells assessed as dissociation constant by sensor chip immobilization based SPR analysis
Measurement: Kd = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 419.41, ALogP 4.57, HBA 6, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2c(Cl)cccc2Cl)s1
InChIKey: QOUYRBUDSDIHFI-UHFFFAOYSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.27, ALogP 4.48, HBA 6, HBD 1, PSA 77, QED 0.71
Compound (SMILES): CNc1ccc(C(=O)/C=C/c2ccc3cnccc3c2)cc1
InChIKey: GFXZPJVCCFWBLQ-YCRREMRBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 288.35, ALogP 4.17, HBA 3, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(C(=O)N4CCN(CCO)CC4)cc3)cn2c1NC(=O)OCc1ccc2c(c1)OCO2
InChIKey: YZLLVSFJKIDZFD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using FS-3 as substrate
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 585.66, ALogP 4.1, HBA 9, HBD 2, PSA 117.87, QED 0.32
Compound (SMILES): CC(C)(C)Cc1nc(-c2cnc(N)c(C(F)(F)F)c2)cn1C12CC(N3CCOCC3)(C1)C2
InChIKey: ACVAPYGCKDDHQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Biological Activity Assay: The DLK dissociation constants (Kd) have been determined in the KINOMEscan KdELECT Service at DiscoveRx. A fusion protein of full length of human DLK (amino acids 1-859) and the DNA binding domain of NFkB was expressed in transiently transfected HEK293 cells. From these HEK 293 cells, extracts were prepared in M-PER extraction buffer (Pierce) in the presence of Protease Inhibitor Cocktail Complete (Roche) and Phosphatase Inhibitor Cocktail Set II (Merck) per manufacturers' instructions. The DLK fusion protein was labeled with a chimeric double-stranded DNA tag containing the NFkB binding site (5′-GGGAATTCCC-3′) fused to an amplicon for qPCR readout, which was added directly to the expression extract (the final concentration of DNA-tag in the binding reaction is 0.1 nM).
Measurement: Kd = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 449.52, ALogP 4.1, HBA 6, HBD 1, PSA 69.2, QED 0.76
Compound (SMILES): CC(C)C(=O)N1[C@H](C)CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)NCc1ccc(-c2ccco2)cc1
InChIKey: PUEKMRWBWJJGTO-HYBUGGRVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in CHO cells incubated for 1 to 2 hrs by IP-1 reagent based fluorescence analysis
Measurement: IC50 = 6.701 nM (pChEMBL 8.170000076293945)
Descriptors: MW 509.63, ALogP 3.51, HBA 5, HBD 1, PSA 99.93, QED 0.53
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(CN6CCNCC6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: OWHGLJFEMCPATK-DFBFCLLYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 598.69, ALogP 2.73, HBA 8, HBD 3, PSA 108.33, QED 0.48
Compound (SMILES): O=S(=O)(c1ccc(OC(F)F)cc1)N1C2CCC1CC(NCC1CCOCC1)C2
InChIKey: QGUBQWAIKUDTCE-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of human EBP isolated from HEK293T cells assessed as reduction in dihydrolathosterol-d5 formation using zymosterol-d5 as substrate pre incubated for 30 mins followed by substrate addition and incubated at 37 degC for 4 hrs by LC-APCI MRM MS analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 430.52, ALogP 2.99, HBA 5, HBD 1, PSA 67.87, QED 0.72
Compound (SMILES): CCN(CC)c1ccc(-c2nc3cnccn3c2Cc2coc(C)n2)cn1
InChIKey: AUIHXLHQBMYWNH-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc in human Daudi cells assessed as decrease in c-Myc protein expression level incubated for 24 hrs by HTRF assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.44, ALogP 3.52, HBA 7, HBD 0, PSA 72.35, QED 0.52
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2ccn(CCc3ccccc3)c(=O)c2)nc(N)n1
InChIKey: GRPFMWNVPJZROD-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 = 168.2 nM (pChEMBL 6.769999980926514)
Descriptors: MW 407.48, ALogP 3.98, HBA 6, HBD 1, PSA 97.59, QED 0.54
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCCNC(=O)/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1I
InChIKey: SKRAUPAREHDVMW-FMIVXFBMSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEE as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 659.57, ALogP 6.2, HBA 6, HBD 3, PSA 113.69, QED 0.14
Compound (SMILES): CC(C)Nc1ccc(NS(=O)(=O)c2c(F)cc(F)cc2F)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: XEQRJPFVAXMZCF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 477.47, ALogP 4.13, HBA 7, HBD 4, PSA 124.69, QED 0.32
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: VZRBGAXSPYVRRB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 553.61, ALogP 4.56, HBA 8, HBD 2, PSA 97.84, QED 0.49