lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2cccc(NC(=O)c3ccc(CN4CCN(c5nnc(NC(=O)Cc6ccccc6)s5)CC4)cc3)c2)CC1
InChIKey: GBNHXUBTNDBLJA-UHFFFAOYSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 610.79, ALogP 4.05, HBA 9, HBD 2, PSA 96.94, QED 0.29
Compound (SMILES): COc1cccc2c1[C@@H](O)[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C
InChIKey: HYWVELCSGZINQW-ZWKOTPCHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate pre-incubated for 10 mins followed by substrate addition measured after 5 mins by microplate reader analysis
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 325.36, ALogP 2.67, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): CSc1ccc(CNC(=O)[C@@H]2CCCN(c3ncnc4nn(-c5ccc(C)c(F)c5)cc34)C2)cc1
InChIKey: BVMLQGGCAZPZLK-LJQANCHMSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 490.61, ALogP 4.52, HBA 7, HBD 1, PSA 75.94, QED 0.4
Compound (SMILES): O=c1ccc2ccc(OC[C@@H](O)CNCCc3ccc4c(c3)OCO4)cc2o1
InChIKey: CPCBAPDLZUNVMM-INIZCTEOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 383.4, ALogP 2.09, HBA 7, HBD 2, PSA 90.16, QED 0.45
Compound (SMILES): CCOc1cccc(CC(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)Cc2nnn[nH]2)c1
InChIKey: KYDCDPOCMYEPIT-KRWDZBQOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of propionate-induced cAMP accumulation preincubated with compound for 20 mins followed by propionate addition and measured after 25 mins in the presence of forskolin by TR-FRET analysis
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 433.43, ALogP 3.13, HBA 5, HBD 2, PSA 92.79, QED 0.54
Compound (SMILES): CC(O)CNC(=O)C1CCCN(C(=O)c2ccc(NC(=O)N[C@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)c(F)c2)C1
InChIKey: QOFDHHKZSXWKGI-KQNOVARGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 528.67, ALogP 4.05, HBA 4, HBD 4, PSA 110.77, QED 0.45
Compound (SMILES): CCOc1ccc(Cc2nc3cc(OC(=O)N(C)C)ccc3n2CCC(C)C)cc1
InChIKey: RIBGGMPGSBMYKE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.53, ALogP 5.13, HBA 5, HBD 0, PSA 56.59, QED 0.52
Compound (SMILES): COCC(NCc1ccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC)c(OC)c2)s1)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: SCXGELKJOAZSEC-ZFOACGMSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 receptor incubated for 2 hrs by radioligand binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 770.73, ALogP 6.12, HBA 11, HBD 1, PSA 122.5, QED 0.09
Compound (SMILES): COCCNC(=O)c1cccc(CN2c3cccc4c3C(=Cc3cccnc32)N(C)C4=O)c1
InChIKey: HOTHCANWKFWZEW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 440.5, ALogP 3.69, HBA 5, HBD 1, PSA 74.77, QED 0.59
Compound (SMILES): COc1cc(F)cc(CNc2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)c1
InChIKey: GIBZVZNQAZPXFB-ODLFYWEKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 363.39, ALogP 4.27, HBA 3, HBD 3, PSA 66.15, QED 0.59
Compound (SMILES): O=C1C(=O)N2CCc3cc4c(c5c3c2c1c1ccccc15)OCO4
InChIKey: FMLHJJVSHOCVAU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BTCI as substrate preincubated for 15 min followed by substrate addition measured after 40 min by Ellman's method
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 317.3, ALogP 2.81, HBA 4, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): COC(=O)c1ccc(-c2cn(Cc3cc(Cl)ccc3OC)nn2)nc1
InChIKey: KQDKLEODOIGKGW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 358.79, ALogP 2.84, HBA 7, HBD 0, PSA 79.13, QED 0.65
Compound (SMILES): O=C1NC(NC2CCCCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: SKKBUBMBPCJYKW-YBEGLDIGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.48, ALogP 3.83, HBA 5, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(C3=CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: VBFJVFAVERSUCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from N-terminal GST-fused truncated recombinant human mTOR (1360 to 2549 residues) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 390.39, ALogP 2.09, HBA 8, HBD 1, PSA 99.28, QED 0.85
Compound (SMILES): CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
InChIKey: YOBLOMMNBGNDQN-GPANFISMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of wild-type GDP-bound biotinylated-KRAS (unknown origin) assessed as suppression of SOS1-mediated nucleotide exchange by measuring reduction in KRAS-RAF RBD complex formation preincubated for 60 mins followed by SOS1 addition and further incubated for 60 mins and subsequent addition of KRAS-RAF RBD mixture measured after 30 to 60 mins by FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 596.11, ALogP 5.31, HBA 9, HBD 2, PSA 103.33, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)NCc2ccccc2)c(OCc2c(C)noc2C)c1
InChIKey: DFPWEOAOFAQGNU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 4.11, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): O=C(CCCc1ccc(-c2cccnc2)s1)NCCc1ccc(O)c(O)c1
InChIKey: YAJMQRDHVNIPEB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin stimulation by Fluo4-AM based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.49, ALogP 3.9, HBA 5, HBD 3, PSA 82.45, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(NC(=S)NCc4cccnc4)cc3)CC2)c2nonc12
InChIKey: AHISTVNZVIHZLD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human A2780 cells measured at 6 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.61, ALogP 2.52, HBA 10, HBD 2, PSA 159.63, QED 0.2
Compound (SMILES): CN1CCC(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1=O
InChIKey: VBBXMHIUOFXWPT-LHBGFZBUSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 470.49, ALogP -1.23, HBA 11, HBD 4, PSA 173.65, QED 0.36
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CCC1
InChIKey: YODZFSMGOHOZRM-DZGUVLCISA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 412.56, ALogP 4.04, HBA 6, HBD 1, PSA 66.82, QED 0.7
Compound (SMILES): COc1cccc2c1nc(N)n1nc(C3CC3c3nc4ccccc4n3C)nc21
InChIKey: LHMAOXGKXICDLU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor expressed in HEK293 cell membrane incubated for 15 to 30 mins by Topcount scintillation counter assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 385.43, ALogP 3.03, HBA 8, HBD 1, PSA 96.15, QED 0.51
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)N3CCN(CCCc4ccccc4)CC3)c2)o1
InChIKey: JMSBPALRPPPUGB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-hydroxycoumarinyl arachidonate as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 5061 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.54, ALogP 4.1, HBA 5, HBD 1, PSA 89.01, QED 0.59
Compound (SMILES): O=C1NC(NC[C@H](O)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: WREJZZXSNOJGIW-YMDFIQGPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.43, ALogP 2.45, HBA 6, HBD 3, PSA 86.61, QED 0.62
Compound (SMILES): Cc1cc(COc2cccc3c2CCC3)ccc1CCC(=O)O
InChIKey: DMPMOVJTIUBBJN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human GAL4-fused RXRbeta LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 310.39, ALogP 4.08, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): Cc1ccc2c(c1)NC(=O)C2CC(=O)NCCNC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21
InChIKey: RQMPUVOCVCTFQB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by BioTek synergy 2 microplate reader analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 463.49, ALogP 0.75, HBA 6, HBD 4, PSA 142.16, QED 0.36
Compound (SMILES): O=C(NS(=O)(=O)c1cc(Cl)c(Cl)s1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: ZHQOZZGRYBFWOA-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 536.25, ALogP 6.75, HBA 5, HBD 2, PSA 88.26, QED 0.3
Compound (SMILES): CCNCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CN)cc1
InChIKey: GVFHJKCPJURGNI-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.49, ALogP 2.84, HBA 7, HBD 3, PSA 94.78, QED 0.49
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O
InChIKey: YSLVYCWXAPPBIQ-YILQRMSXSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of GST-tagged FXR LBD (unknown origin) using biotinylated Src-1 peptide as substrate by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.61, ALogP 3.84, HBA 4, HBD 4, PSA 97.99, QED 0.55
Compound (SMILES): OCC1OC(n2cnc3c(Br)c(Br)c(Br)c(Br)c32)CC1O
InChIKey: VQNVMWNZONLRRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 549.84, ALogP 3.73, HBA 5, HBD 2, PSA 67.51, QED 0.44
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2cnc3c(Nc4ccc(S(=O)(=O)N5CCCC5)cc4)cc(N[C@H]4CC[C@H](N)CC4)nn23)c1
InChIKey: ZNTICKMCJPUPFO-HCGLCNNCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-D835Y 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 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 638.82, ALogP 3.86, HBA 10, HBD 3, PSA 155.03, QED 0.25
Compound (SMILES): COc1ccccc1-c1ccc(C(C)C(=O)O)cc1C(F)(F)F
InChIKey: IRHOQRCCGFLTCQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 324.3, ALogP 4.57, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIKey: URJZSMKRGBGVSM-ZZLFBYIISA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of recombinant His-tagged SAR-CoV-2 Main protease expressed in Escherichia coli BL21/DE3 using MCA-labeled substrate by FRET-based assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 560.16, ALogP 8.56, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): CCCCNC(=O)CNc1ccc(C(=O)NC2CCC(=O)NC2=O)c(F)c1
InChIKey: DALJORPGDUPLPV-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by MST assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.4, ALogP 0.69, HBA 5, HBD 4, PSA 116.4, QED 0.39
Compound (SMILES): O=c1cc(OCCCN2CCC(NCc3ccc(F)c(F)c3)CC2)c2ccc(-c3cccnc3)cc2o1
InChIKey: AAFCQPLQQXESIV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 22777 nM (pChEMBL 4.639999866485596)
Descriptors: MW 505.57, ALogP 5.16, HBA 6, HBD 1, PSA 67.6, QED 0.25
Compound (SMILES): Cc1cc(CCCN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: GAWFKJAKVCTNQZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 492.49, ALogP 4.97, HBA 4, HBD 1, PSA 87.15, QED 0.53
Compound (SMILES): CC(c1ccc(F)cc1)n1cc(-c2cc(F)cc3cn[nH]c23)c(=O)[nH]c1=O
InChIKey: CRHYKOKAOCFFLD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET D1228V (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 368.34, ALogP 2.97, HBA 4, HBD 2, PSA 83.54, QED 0.58
Compound (SMILES): OC[C@@H](O)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: PQQOKJLKOKGORT-HNNXBMFYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 488.39, ALogP 4.16, HBA 8, HBD 5, PSA 115.22, QED 0.3
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN5CCNCC5)n4)cc3OC)nc2N1C1CCCC1
InChIKey: CQQFCBITQKNHPX-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 5.73 nM (pChEMBL 8.239999771118164)
Descriptors: MW 547.66, ALogP 3.19, HBA 11, HBD 2, PSA 124.78, QED 0.43
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(CCCCC(=O)O)cc4)cc23)c1
InChIKey: JOKPFQGWKKRGJI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra TR-FRET assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 428.54, ALogP 5.37, HBA 4, HBD 2, PSA 82.11, QED 0.35
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5cnc6[nH]ccc6c5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: OBEPVKXFRQZDCB-LSLRLJNXSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1766.19
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@@H](O)CNCCC(c3ccccc3)c3ccccc3)cc2O1
InChIKey: DXDWVNUSAKQPCN-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as CRE-SPAP production measured after 5 hrs incubation
Measurement: EC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 459.59, ALogP 4.98, HBA 5, HBD 2, PSA 67.79, QED 0.42
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc(Br)cc1
InChIKey: QHZWEMYLRQTCHK-WNCULLNHSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to N-terminal 6his-tagged human STAT5A (136 to 705 residues) expressed in Escherichia coli BL21-DE3 rosetta cells assessed as inhibition constant by FP assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 771.62, ALogP 5.54, HBA 6, HBD 3, PSA 147.56, QED 0.23
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: QCHDHJOEPUQALZ-ZSOIEALJSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 6708 nM (pChEMBL 5.170000076293945)
Descriptors: MW 326.42, ALogP 3.05, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(N2CCOCC2)nc1Nc1ccc2[nH]nnc2c1
InChIKey: JDYJZCFGKARTFU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 418.48, ALogP 1.15, HBA 8, HBD 3, PSA 128.37, QED 0.54
Compound (SMILES): CCc1ccn(-c2cccc(CN[C@H]3CCC[C@H](Nc4ccc5[nH]ncc5c4)C3)c2)c(=O)c1C
InChIKey: YBJGEWMEAJHWTP-ZEQRLZLVSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by HTRF assay
Measurement: IC50 = 209.4 nM (pChEMBL 6.679999828338623)
Descriptors: MW 455.61, ALogP 5.1, HBA 5, HBD 3, PSA 74.74, QED 0.36
Compound (SMILES): CC(c1ccc2c(-c3cnn(C)c3)cc(C(N)=O)nc2c1)c1cnn(CC(F)(F)F)c1
InChIKey: MBFYMVPUAOLJNA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin)
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 428.42, ALogP 3.64, HBA 6, HBD 1, PSA 91.62, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(c3ccc(Br)cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: CAMAPKNMNKLJGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 563.46, ALogP 2.83, HBA 6, HBD 3, PSA 152.66, QED 0.42
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccc(O)cc2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: CDNINLNBPIYEHO-AWQFTUOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by ELISA method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 400.42, ALogP 0.57, HBA 8, HBD 4, PSA 165.69, QED 0.36
Compound (SMILES): O=C1CCC(n2cnc3ccc(OCc4ccc(CN5CCOCC5)cc4)cc32)C(=O)N1
InChIKey: STPAWIJDTOCXOB-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 20 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 2.43, HBA 7, HBD 1, PSA 85.69, QED 0.6
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(F)cc4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)cc2)o1
InChIKey: ZRDFRHZSBVCGRQ-FQEVSTJZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in wild type HDF cells by LC-MS assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 449.4, ALogP 4.51, HBA 5, HBD 1, PSA 79.46, QED 0.59
Compound (SMILES): Nc1nccc(C(=O)Nc2cccnc2)n1
InChIKey: ZGKOTWBFCDGQDN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST-tagged GSK-3-alpha expressed in insect cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 215.22, ALogP 0.71, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): O=C1NC(NCc2ccccc2C(F)(F)F)=N/C1=C\c1ccc2ncsc2c1
InChIKey: OYDWEMSWMQKSLK-CHHVJCJISA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.4, ALogP 3.93, HBA 5, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCN(C(C)=O)CC3)nc2N1Cc1cccs1
InChIKey: FHOHNZUUIVYNKQ-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 657.7 nM (pChEMBL 6.179999828338623)
Descriptors: MW 618.76, ALogP 3.11, HBA 10, HBD 1, PSA 114.45, QED 0.41
Compound (SMILES): Cc1nnn(C)c1-c1cnc2c3cc4cnn(C)c4cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: YMSCCGUMGIFOSI-GDLZYMKVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 491.6, ALogP 5.2, HBA 8, HBD 0, PSA 75.58, QED 0.34
Compound (SMILES): Cc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(NC(C)c4ccccn4)cccc23)cc1
InChIKey: VMVSBGHIJNRQSW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 470.58, ALogP 6.47, HBA 5, HBD 1, PSA 70.71, QED 0.31
Compound (SMILES): COc1cc(-c2cnc(Nc3cc(N4CCN(C)CC4)nc(C)n3)s2)cc2c1C(=O)N(CC#N)CC2
InChIKey: NQANXDMJOUTFBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 504.62, ALogP 2.93, HBA 10, HBD 1, PSA 110.51, QED 0.51
Compound (SMILES): Cc1cccc2c(NCc3cccc(C(=O)N4CCN(C(=O)c5ccc(Cl)cc5Cl)CC4)c3)n[nH]c12
InChIKey: USMQZGFJRJOXOJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.44, ALogP 5.39, HBA 4, HBD 2, PSA 81.33, QED 0.37
Compound (SMILES): Cc1ccc2c(c1)CN(C(=O)CC(C)(C)NCC(=O)N1CCC[C@H]1C#N)C2
InChIKey: MWNHYFHRKOZRHN-SFHVURJKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of His-tagged human DPP-8 expressed in baculovirus infected sf9 cells using H-Gly-Pro-AMC as substrate by fluorescence based assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 368.48, ALogP 2.11, HBA 4, HBD 1, PSA 76.44, QED 0.86
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1ccccc1
InChIKey: LRVXHUACVYEFPT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.41, ALogP 4.05, HBA 5, HBD 1, PSA 87.91, QED 0.57
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CC4(CNC4)C3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: YGUVBTIBNHAFQO-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells assessed as inhibition constant by flow cytometry
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 487.52, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])ccc1NCCc1c[nH]c2ccccc12
InChIKey: GOMFPMNFGUSIKQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 325.32, ALogP 3.43, HBA 4, HBD 3, PSA 108.26, QED 0.48
Compound (SMILES): Cn1ncc2c(NCC(F)(F)F)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: WOWHSALJLYMUGY-LBPRGKRZSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 365.36, ALogP 2.45, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(c3ccccc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: PVFMDVQUGFYVGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 484.56, ALogP 2.07, HBA 6, HBD 3, PSA 152.66, QED 0.49
Compound (SMILES): Fc1cc(-c2cncc(Br)c2)ccc1C(F)(F)F
InChIKey: CYMFLDDZKYRSQX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 320.08, ALogP 4.67, HBA 1, HBD 0, PSA 12.89, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3c(F)cc(F)cc3Br)C2)nc1
InChIKey: FIFHTBRNDHDQRL-JTQLQIEISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 481.9 nM (pChEMBL 6.320000171661377)
Descriptors: MW 476.3, ALogP 2.17, HBA 5, HBD 3, PSA 117.42, QED 0.63
Compound (SMILES): C[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C1CCCCC1
InChIKey: DGSCWEKDRWDCOB-DZZSIBQASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.48, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): O=C(c1ccccc1Cl)n1nc(-c2ccccn2)nc1NCc1ccccc1
InChIKey: PVNXUXQPRPLIJL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 389.85, ALogP 4.29, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): CCOc1cccc2c3c(oc12)CN(CCCCOc1ccc2ccc(=O)[nH]c2c1)CC3
InChIKey: AXKQMRWGFVRLJB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 432.52, ALogP 4.89, HBA 5, HBD 1, PSA 67.7, QED 0.4
Compound (SMILES): c1ccc(-c2ccc(CNc3ccnc(-c4cnc5ccccn45)n3)cc2)cc1
InChIKey: VHVHDXWBOQYIRF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (delta 560 to 576 residues) deletion/V654A double mutant autophosphorylation at Y703 in human GIST-430/654 harboring KIT (delta560 to 576 residues) deletion mutation and V654A point mutation incubated for 45 mins by Luminex-based bead assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 377.45, ALogP 5.07, HBA 5, HBD 1, PSA 55.11, QED 0.46
Compound (SMILES): CC(C)(C)c1cccc(Oc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: MWDYYIVDIMNCHQ-NRFANRHFSA-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 523.52, ALogP 4.19, HBA 8, HBD 3, PSA 154.61, QED 0.19
Compound (SMILES): O=C(O)C(=O)Nc1cc(Br)cc(NC(=O)C(=O)O)c1Cl
InChIKey: SSIPFSCOJGYFCW-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 365.52, ALogP 1.15, HBA 4, HBD 4, PSA 132.8, QED 0.58
Compound (SMILES): CCC(C)C(=O)N1CCC(CC(=O)N2CCCN(C(=O)c3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@H](C[C@@](C)(C6)C4)C5)c(F)c3)CC2)CC1
InChIKey: QHKBQXNDPPSCFF-VMNXPCSASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 637.84, ALogP 5.66, HBA 4, HBD 2, PSA 102.06, QED 0.4
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2o1
InChIKey: XGNXMXDDPAAWFU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 241.29, ALogP 3.3, HBA 4, HBD 1, PSA 64.94, QED 0.76
Compound (SMILES): Cc1cccc([C@@H]2c3ccsc3CCN2C(=O)CNCC(C)C)n1
InChIKey: OVUGAMKQXDOHDJ-IBGZPJMESA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of HHAT in human HEK293a SHH+ cells assessed as inhibition SHH-YnPal tagging measured after 7 hrs by cell-based tagging assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.5, ALogP 3.17, HBA 4, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): CN(C)CCc1cc(F)c(F)c(C#Cc2cc(Cl)cc(N)n2)c1.Cl.Cl
InChIKey: BRGSDJBEVVLXOS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 2417 nM (pChEMBL 5.619999885559082)
Descriptors: MW 335.79, ALogP 3.1, HBA 3, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)CC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: UVZHWHPRZYNZSE-XXMMZBMASA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 814.02, ALogP 1.97, HBA 9, HBD 6, PSA 251.4, QED 0.1
Compound (SMILES): COc1cc(OC)c2sc3nncn3c2c1
InChIKey: WYOYUCDARFHOGX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 235.27, ALogP 1.96, HBA 6, HBD 0, PSA 48.65, QED 0.68
Compound (SMILES): CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc5c(ccn5CCN(C)C)c4)n3)s2)CC1
InChIKey: URSAVMMLTMTCOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 633.82, ALogP 6.2, HBA 9, HBD 1, PSA 96.25, QED 0.2
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc(F)cc(Br)c1
InChIKey: XZYCKDDEZWEITK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 431.23, ALogP 3.21, HBA 7, HBD 2, PSA 111.86, QED 0.51
Compound (SMILES): Cc1nc2c(Br)c(Br)c(Br)c(Br)c2n1CCCN
InChIKey: CEOGUGIFKNBDAK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 504.85, ALogP 4.74, HBA 3, HBD 1, PSA 43.84, QED 0.48
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)ccc(OCCNCCCF)c2F)N1C[C@H](C)C(=O)O
InChIKey: IBQHPNIHSLVBKS-PAPQREIWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 503.57, ALogP 4.83, HBA 4, HBD 3, PSA 77.59, QED 0.33
Compound (SMILES): Cc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)n1.Cl.Cl
InChIKey: TYOKPKQBOSYFBQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 3833 nM (pChEMBL 5.420000076293945)
Descriptors: MW 320.39, ALogP 2.53, HBA 4, HBD 1, PSA 55.04, QED 0.89
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccoc4)n3n2)CC1
InChIKey: PSKCQQMTGKAPLU-XUTJKUGGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-D835Y 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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521.65, ALogP 4.2, HBA 9, HBD 3, PSA 130.79, QED 0.33
Compound (SMILES): Nc1nc(NC2=NC(c3ccccc3)=CC(c3ccccc3)O2)nc(N2CCOCC2)n1
InChIKey: OYEJRNICLFAULW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal GST/His-tagged human recombinant DPP-8 (1 to 898 residues) expressed in Sf9 insect cells using Ala-Pro-AMC dipeptide as substrate by fluorescence based assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 429.48, ALogP 2.87, HBA 9, HBD 2, PSA 110.78, QED 0.65
Compound (SMILES): O=C1CCC(N2Cc3nc(C4CCN(Cc5ccccc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: LBCIEYGNYSNHJJ-UHFFFAOYSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 418.5, ALogP 2.22, HBA 5, HBD 1, PSA 82.61, QED 0.77
Compound (SMILES): Cc1nn(CCSSCCn2nc(C)c(Cl)c2C)c(C)c1Cl
InChIKey: CYXITWGHYRCDNL-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Negative allosteric modulator activity at Escherichia coli TrxR using DTNB as substrate preincubated for 20 mins followed by substrate addition in presence of NADPH and measured after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.38, ALogP 4.7, HBA 6, HBD 0, PSA 35.64, QED 0.52
Compound (SMILES): COc1cc(-c2cnc3cc(NCCN4CCOCC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: MGMOBQWMSWOTLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length human SIK2 using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 501.53, ALogP 3.25, HBA 8, HBD 2, PSA 89.36, QED 0.44
Compound (SMILES): O=C(NC12CC(C1)C2)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCN2CCCCC2)C(=O)N1
InChIKey: PHMSBXOQEPETDC-GRSCTDKTSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 627.79, ALogP 3.08, HBA 6, HBD 3, PSA 120.08, QED 0.45
Compound (SMILES): C=CS(=O)(=O)N1CCC(Nc2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1
InChIKey: GXYLBUZTVAMYFM-PGRDOPGGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells assessed as inhibition of 2-HG generation measured after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 514.65, ALogP 3.98, HBA 8, HBD 2, PSA 116.76, QED 0.52
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1cccc(N2CC(CC(F)(F)F)C2)c1
InChIKey: DGNFHHFZLNEVEL-VWLOTQADSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 563.54, ALogP 6.32, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CO)C(=O)NCc1ccccc1Cl
InChIKey: JKCDKQTULBVWML-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 448.99, ALogP 4.77, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)N2
InChIKey: DOGHBTFKIFSBRS-ZHTUCRFGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE (30 to 1261 residues) using MCA-RPPGFSAFK-Dnp-OH as substrate by fluorescence based analysis
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 2140.6
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCC/C=C/CC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: RHKFMTJBXGSDML-QUBILLFKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) transfected in CHO cells co-expressing Galphaq15 assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 272.7 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1136.32
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1ccc(F)cc1
InChIKey: LXCKHDAPYQUUAL-QZIGDIDDSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 18546 nM (pChEMBL 4.730000019073486)
Descriptors: MW 586.08, ALogP 5.72, HBA 5, HBD 4, PSA 113.68, QED 0.27
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3cncc(Br)c3n2)cc1
InChIKey: VJZNNSDEYDRNIA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 570.43, ALogP 4.97, HBA 9, HBD 2, PSA 143.25, QED 0.23
Compound (SMILES): COc1cc(C(O)CC=C(C)C)c(OC)c2c1/C(=N/O)C=C/C2=N\O
InChIKey: NXQOILUNQMZUJD-KVOOEGMKSA-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 blockade of compound induced IP-1 accumulation by measuring Bantag-1 pIC50 in presence of Bantag-1 incubated for 60 mins by HTRF assay
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 346.38, ALogP 3.02, HBA 7, HBD 3, PSA 103.87, QED 0.43
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@]1(c2ccc(OC(F)(F)F)cc2)C[C@H](OC)C1
InChIKey: JVNLFPWMMSUWBB-XNGFIGEISA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 481.47, ALogP 1.62, HBA 5, HBD 2, PSA 110.96, QED 0.55