lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncc2c(NCC3CC3(Cl)Cl)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: SCNOIKWEBXTXKQ-PYMCNQPYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 406.32, ALogP 3.08, HBA 7, HBD 3, PSA 93.68, QED 0.52
Compound (SMILES): COCCC(C(=O)NC1CC2(C1)CC(C(=O)O)C2)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIKey: RFRFJWHUBCQQIT-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 513.98, ALogP 3.39, HBA 7, HBD 2, PSA 130.65, QED 0.53
Compound (SMILES): Cn1cccc1-c1n[nH]c(=S)n1CC1OC(=O)c2ccccc21
InChIKey: FXOTXTQZLFVKFG-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 326.38, ALogP 2.86, HBA 6, HBD 1, PSA 64.84, QED 0.59
Compound (SMILES): CC(=O)Nc1c(Cl)c(Cl)cc2c1nc(NC(C)C)n2C1CCN(c2ccc(C3(C#N)CCC3)cc2)CC1
InChIKey: HKOYZUBWZOWYKY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at TRPV4 (unknown origin) expressed in Flp-In-CHO cells assessed as inhibition of GSK1016790A induced Ca2+ influx by calcium imaging method
Measurement: IC50 = 22.65 nM (pChEMBL 7.639999866485596)
Descriptors: MW 539.51, ALogP 6.91, HBA 6, HBD 2, PSA 85.98, QED 0.36
Compound (SMILES): COc1ccc(CNc2nc(NCC(C)(C)N)nc3c2c(C)nn3C)cc1Cl
InChIKey: ZIGMTMUXDBSVEX-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 1851 nM (pChEMBL 5.730000019073486)
Descriptors: MW 403.92, ALogP 3.1, HBA 8, HBD 3, PSA 102.91, QED 0.56
Compound (SMILES): NC(=O)[C@H]1CCCN1C(=O)c1ccc(COc2cccc(OCc3ccccc3)c2)cc1
InChIKey: HXEPPXMJHUHZMH-XMMPIXPASA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent plate reader analysis
Measurement: IC50 = 960.2 nM (pChEMBL 6.019999980926514)
Descriptors: MW 430.5, ALogP 3.93, HBA 4, HBD 1, PSA 81.86, QED 0.59
Compound (SMILES): O=C1CCC2Cc3c(Cl)cccc3N12
InChIKey: MOAJSYVVRUXECP-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 207.66, ALogP 2.39, HBA 1, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): O=C(Oc1cccc(-c2nn[nH]n2)c1)N1CCN(CCCc2ccccc2)CC1
InChIKey: UBHITROHEGMUEF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 392.46, ALogP 2.62, HBA 6, HBD 1, PSA 87.24, QED 0.69
Compound (SMILES): O=C1/C(=C/c2cc(O)cc(O)c2)CCc2ccccc21
InChIKey: PCGMCZDLJOISNK-NTUHNPAUSA-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 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 266.3, ALogP 3.31, HBA 3, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): COc1ccc(F)cc1C1CCN([C@@H]2COC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: PCPJWTDJGQCKGZ-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Activation of human muscarinic M1 receptor expressed in HEK293 cells incubated for 3 mins by Calcium flux assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 404.48, ALogP 2.03, HBA 5, HBD 0, PSA 51.24, QED 0.77
Compound (SMILES): O=C(CNc1ccc([N+](=O)[O-])c2nonc12)N1CCN(S(=O)(=O)c2ccc(NC(=S)NCc3cccnc3)cc2)CC1
InChIKey: DJFDWKLQGDBMEZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using PRPP as substrates incubated in presence of ATP by fluorimetric plate reader analysis
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 611.67, ALogP 1.96, HBA 11, HBD 3, PSA 188.73, QED 0.14
Compound (SMILES): C[C@@H](n1c(=O)[nH]c2ccc(C3=N[C@](c4ccc(Cl)nc4)(c4ccccn4)NC3=O)cc21)C(C)(C)C
InChIKey: ZBVYAYWBCGEZBA-WZQKQDCOSA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 488.98, ALogP 4.2, HBA 6, HBD 2, PSA 105.03, QED 0.42
Compound (SMILES): CNC(=O)c1nnc(NC(=O)N2CCC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: SBJKITGOXSWAGF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to human wild-type partial length TYK2 JH2 (G556 to D888 residues) expressed in mammalian expression system by KINOMEscan assay
Measurement: Kd = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 437.46, ALogP 1.62, HBA 9, HBD 3, PSA 139.19, QED 0.53
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(F)cc(F)c2)c2c1[C@@H](O)C(F)(F)C2
InChIKey: UWHUYKGCGHNLEP-GFCCVEGCSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells transfected with HRE-luc2P assessed as decrease in luminescence incubated for 48 hrs by luciferase reporter assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.36, ALogP 3.32, HBA 4, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): O=C(CC1c2ccccc2-c2ccccc21)NCC(O)CNCc1ccccc1
InChIKey: AJXJOFZHUHHUOW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 386.5, ALogP 3.46, HBA 3, HBD 3, PSA 61.36, QED 0.56
Compound (SMILES): Cc1cc(/C=C/C(=O)c2ccc(NC(=O)CCN(C)C)cc2)cc(C)c1O
InChIKey: OGAHOKSFIXOGGP-BJMVGYQFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse J774.A1 cells assessed as reduction in LPS-stimulated IL-1beta level pretreated for 1 hr followed by nigericin treatment for 1 hr by ELISA
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 366.46, ALogP 3.8, HBA 4, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): O=C1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC1CC1
InChIKey: SRPQZLVMAZBVEH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 9.75 nM (pChEMBL 8.010000228881836)
Descriptors: MW 450.47, ALogP 1.57, HBA 5, HBD 1, PSA 95.48, QED 0.64
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCCCC[N+](C)(C)[O-])cc4C3)ccc2O)cc1C
InChIKey: BGPOHPNDACUXMV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity HSP90alpha (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 90280 nM (pChEMBL 4.039999961853027)
Descriptors: MW 506.67, ALogP 6.05, HBA 5, HBD 1, PSA 72.83, QED 0.22
Compound (SMILES): COc1cc2ncnc(N(Cc3ccc([N+](=O)[O-])cc3)c3ccc(F)c(Cl)c3)c2cc1OCCOCCOCCOCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIKey: RKBWBAVVGPFIES-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 900.32, ALogP 5.9, HBA 14, HBD 2, PSA 213.89, QED 0.04
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cnc(N)c(C#N)c2)s1
InChIKey: DPYFKRBQHMIGJP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.39, ALogP 2.02, HBA 9, HBD 2, PSA 139.7, QED 0.71
Compound (SMILES): CCN(CCCCCOc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O)Cc1ccccc1
InChIKey: BARZEIXSJGIODB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE by Ellman assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 475.59, ALogP 5.88, HBA 6, HBD 2, PSA 79.23, QED 0.34
Compound (SMILES): Cc1cnc(Nc2ccc(/C=C/C(=O)NO)cc2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: ZQGOQOYJGPSZOI-KPKJPENVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 531.04, ALogP 4.98, HBA 8, HBD 5, PSA 145.34, QED 0.16
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(-c4ccccc4)cc3)c(CCNC(C)=O)c2c1
InChIKey: YWXMBCJNSVOXRD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodoMLT from human MT1 receptor expressed in mouse NIH3T3 cells incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 384.48, ALogP 5.19, HBA 2, HBD 2, PSA 54.12, QED 0.48
Compound (SMILES): CCN(c1ccc(OC)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(-c3cnn(C)c3)cc1)=C2c1ccc(O)cc1
InChIKey: OTWRRAJKUOTPCS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 557.67, ALogP 5.11, HBA 7, HBD 1, PSA 93.89, QED 0.32
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccc(F)cc3)n2)cc1
InChIKey: QLWFPXXGZGCHFQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 410.41, ALogP 4.55, HBA 6, HBD 2, PSA 103.59, QED 0.5
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc21
InChIKey: POFRIXOEJZMCHH-IYBDPMFKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 492.55, ALogP 3.97, HBA 7, HBD 4, PSA 116.4, QED 0.48
Compound (SMILES): COc1ccc(-c2noc(-c3cccc(OCC(=O)Nc4cccc(C)c4)c3)n2)cc1
InChIKey: OYCNSUVJYSECMO-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 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 415.45, ALogP 4.74, HBA 6, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): CCCCCOc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)CCCC)s3)nn2)c1
InChIKey: PZCFHXBAEYCIDL-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 538.72, ALogP 5.77, HBA 8, HBD 2, PSA 118.99, QED 0.21
Compound (SMILES): O=C1CC[C@H](C(=O)NCc2cccc(S(=O)(=O)F)c2)N1
InChIKey: CJYCQQJXIMHETF-SNVBAGLBSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of N-terminal fused Nano Luc CRBN in HEK293T cells by NanoBRET CRBN engagement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.31, ALogP 0.24, HBA 4, HBD 2, PSA 92.34, QED 0.78
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
InChIKey: PVTVUOZOPYPPBJ-FQEVSTJZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 483.62, ALogP 2.7, HBA 10, HBD 4, PSA 132.37, QED 0.31
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc([S@+]([O-])CC(=O)O)cc2)c1
InChIKey: MNEZFJYCAMIMED-MUUNZHRXSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 1364 nM (pChEMBL 5.869999885559082)
Descriptors: MW 394.49, ALogP 4.74, HBA 3, HBD 1, PSA 69.59, QED 0.59
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCCC1C(=O)NCCO
InChIKey: ZEOPQMVZEJVXTO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 523.03, ALogP 4.53, HBA 6, HBD 2, PSA 80.26, QED 0.45
Compound (SMILES): Cn1cc(-c2ccnc(Nc3cccc(COCCOCCn4ccnc4[N+](=O)[O-])c3)n2)c2ccccc21
InChIKey: KMGKXIUOFSHGRA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 4026 nM (pChEMBL 5.389999866485596)
Descriptors: MW 513.56, ALogP 4.72, HBA 10, HBD 1, PSA 122.16, QED 0.14
Compound (SMILES): COC1CCC(N2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIKey: NNFOIWKERPWWLN-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 439.56, ALogP 2.58, HBA 5, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(=O)C1Cc2c([nH]c3ccccc23)CN1
InChIKey: QSATYTMYQAUJGT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 435.57, ALogP 5.16, HBA 2, HBD 2, PSA 48.13, QED 0.44
Compound (SMILES): CC(C)NC(=O)CN1CCN(c2ncc(C(=O)Nc3ccccc3)c(N)n2)CC1
InChIKey: XQGLIAPGKMMXIR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 397.48, ALogP 0.96, HBA 7, HBD 3, PSA 116.48, QED 0.66
Compound (SMILES): Cc1n[nH]c(C)c1/C=C/c1cc(Br)c(OC(=O)c2c(F)cc(F)cc2F)c(Br)c1
InChIKey: QHXFHYCKIKCEKI-ONEGZZNKSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Covalent inhibition of urea-induced Transthyretin denaturation in human plasma preincubated for 1 hr followed by urea addition by Western blot analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 530.14, ALogP 6.36, HBA 3, HBD 1, PSA 54.98, QED 0.32
Compound (SMILES): Cc1nsc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: KXIWMZMCHMATOQ-PFHKOEEOSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 457.48, ALogP -0.17, HBA 13, HBD 4, PSA 179.12, QED 0.32
Compound (SMILES): Clc1cccc(N2CCN(C3c4ccccc4/C=C\CCCn4nnnc43)CC2)c1
InChIKey: SHVDVVSAIFSYNO-UQCOIBPSSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Agonist activity at human TRPML1 expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 420.95, ALogP 4.05, HBA 6, HBD 0, PSA 50.08, QED 0.63
Compound (SMILES): Cn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(F)cn2)n1
InChIKey: OAUWJBUJGOVSTR-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Displacement of kinase tracer 8 from NanoLuc-tagged CK1 delta (unknown origin) transfected in CHO cells by BRET assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 293.31, ALogP 3.16, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(NCCCCCC(=O)Nc3ccc(/C=C/C(=O)NO)cc3)c12
InChIKey: FLLMOAHCFCJLEW-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 583.65, ALogP 5.52, HBA 9, HBD 5, PSA 167.29, QED 0.05
Compound (SMILES): CC(C)c1cc(N[C@H]2C[C@H](N)C2)n2nccc2n1
InChIKey: CDVYLHGEJHJTQG-MGCOHNPYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 245.33, ALogP 1.75, HBA 5, HBD 2, PSA 68.24, QED 0.86
Compound (SMILES): CNc1cc(CN(CC2CCNCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)ccc1C(=O)NCCCCCC(=O)NCCCN(C(=O)c1ccc(C)cc1)[C@@H](c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)C(C)C
InChIKey: SOCYXKLXDXBMHE-IDKUVDLHSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as dissociation constant incubated for overnight by fluorescence polarization assay
Measurement: Kd = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1301.52
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(N(C)C)c2cc1OC
InChIKey: OGNSGOBRJCYTGK-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human LSD1-CoREST expressed in Escherichia coli assessed as dissociation constant
Measurement: Kd = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 333.44, ALogP 2.08, HBA 7, HBD 1, PSA 62.75, QED 0.74
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: RTXMIDTYQYABCP-KRWDZBQOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter transgene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 454.58, ALogP 2.29, HBA 10, HBD 4, PSA 136.03, QED 0.36
Compound (SMILES): CCC[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIKey: FHLIWWVDMNVOJR-YXYCDYAJSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 585.56, ALogP 2.85, HBA 12, HBD 4, PSA 191.06, QED 0.28
Compound (SMILES): C[C@@H](CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)Nc1ncnc2ccn(C)c12
InChIKey: XKJVWHRDHHMFQB-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 483.43, ALogP 3.08, HBA 7, HBD 1, PSA 83.36, QED 0.58
Compound (SMILES): Cc1[nH]c(C(=O)/N=c2\sc3cc(C(=O)O)ccc3n2CC(=O)c2ccccc2)c(Cl)c1Cl
InChIKey: WDNXNNRREDOWRK-ROMGYVFFSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 488.35, ALogP 4.97, HBA 5, HBD 2, PSA 104.52, QED 0.39
Compound (SMILES): CCOC(=O)c1nc(NCCc2ccco2)c2c(CC)noc2n1
InChIKey: QIUGGLUHXCOFHS-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.34, ALogP 2.6, HBA 8, HBD 1, PSA 103.28, QED 0.66
Compound (SMILES): CN(C)C(C)(C)C(=O)Nc1cc(F)c2c(c1)CC(CNCCC1CN(c3cnc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: ATNSPUQRDBKCOK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase incubated for 80 mins by Transcreener ADP2 FI assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 555.61, ALogP 1.95, HBA 9, HBD 3, PSA 138.02, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)C2CCOCC2)CC1
InChIKey: SZLLVONCKDUIRC-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 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 408.4, ALogP 2.12, HBA 5, HBD 0, PSA 68.31, QED 0.72
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)s1)C(F)(F)Br
InChIKey: QJBZKGIEISLBPK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to JNK1 (2 to 364 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.13, ALogP 2.53, HBA 5, HBD 1, PSA 67.77, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(SCC2CCC(=O)NC2=O)cc1
InChIKey: JHMBNUXUWSOKCO-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 292.36, ALogP 1.79, HBA 4, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1
InChIKey: GTVWYIASBVPCEA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 535.61, ALogP 4.72, HBA 9, HBD 1, PSA 113.44, QED 0.4
Compound (SMILES): CN1CCC(NC(=O)OCC#Cc2ccc(OCc3nnc(SC4C=CCCC4)n3-c3cccnc3)c(F)c2F)CC1
InChIKey: JZVGAXDVXRQJKE-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 594.69, ALogP 4.89, HBA 9, HBD 1, PSA 94.4, QED 0.29
Compound (SMILES): CCc1cccc2c3c([nH]c12)C(CC)(Cc1n[nH]c(=S)n1CC)OCC3
InChIKey: NAWBMJXSHGNBHJ-UHFFFAOYSA-N
Target: Hepatitis C virus NS5B RNA-dependent RNA polymerase (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q8JXU8
Assay: Inhibition of Hepatitis C virus NS5B polymerase
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 370.52, ALogP 4.42, HBA 4, HBD 2, PSA 58.63, QED 0.65
Compound (SMILES): CC[C@H](C)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: FXIBYHMMHYQWFQ-SRVKXCTJSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 273.38, ALogP 2.53, HBA 5, HBD 2, PSA 68.24, QED 0.9
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CNCCc1ccccc1
InChIKey: ZXYRWUDPUZZKRH-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 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 496.35, ALogP 2.33, HBA 5, HBD 2, PSA 76.66, QED 0.3
Compound (SMILES): COC[C@@]1(N)CCCN(c2cnc(-c3ccc(F)cc3F)cc2Cn2cnc3c(N)ncnc32)C1
InChIKey: DGGOQICQTAGRMC-XMMPIXPASA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-36 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L73
Assay: Inhibition of human recombinant NSD1 incubated for 2 hrs by AlphaLISA method
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 480.52, ALogP 2.74, HBA 9, HBD 2, PSA 121, QED 0.43
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](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N3CCc4cc(Cn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)ccc4C3)[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: CHLJLODIXLIFHL-VPQIPYMUSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1776.14
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2ccc(C)cc32)cc1OC.Cl
InChIKey: BKAZOTIBKRWLQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor (unknown origin) by calcium flux assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 336.44, ALogP 3.92, HBA 3, HBD 2, PSA 46.28, QED 0.76
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1ccc(COc2cccc(OCc3ccccc3)c2)cc1
InChIKey: HXEPPXMJHUHZMH-DEOSSOPVSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 (unknown origin) using D-Sph as substrate incubated for 40 mins by ADP-Glo Plus luminescence kinase assay
Measurement: IC50 = 66220 nM (pChEMBL 4.179999828338623)
Descriptors: MW 430.5, ALogP 3.93, HBA 4, HBD 1, PSA 81.86, QED 0.59
Compound (SMILES): Clc1ccc(C(c2cc3ccccc3o2)n2cncn2)c(Cl)c1
InChIKey: LJDSUJUWIQLRFN-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 = 879.02 nM (pChEMBL 6.059999942779541)
Descriptors: MW 344.2, ALogP 4.97, HBA 4, HBD 0, PSA 43.85, QED 0.53
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(C)c4)c(F)c3)c2cc1OC
InChIKey: KAZRJXMDYPYZBV-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 447.47, ALogP 6.14, HBA 5, HBD 2, PSA 81.71, QED 0.37
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CNC5CCC5)o4)cc3OC)nc2N1C1CCCC1
InChIKey: PTTXNZJXZIHFHY-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 532.65, ALogP 4.42, HBA 10, HBD 2, PSA 121.54, QED 0.41
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1cn3cc(Cl)ccc3n1)cn2C/C=C\CP(=O)(O)O
InChIKey: USXCHHKBFUHEEM-UPHRSURJSA-O
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of EDA-m7GTP-5-FAM binding to 10-His tagged human eIF4E expressed in Escherichia coli BL21 (DE3) cells incubated for 40 mins under shaking condition by competition fluorescence polarization assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.8, ALogP 0.68, HBA 7, HBD 4, PSA 155.41, QED 0.19
Compound (SMILES): C[C@H](NC(=O)c1c2ccccc2nn1Cc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIKey: PWDOMTCBYBIKNU-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.44, ALogP 4.41, HBA 4, HBD 2, PSA 84.22, QED 0.49
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(-c3cn(Cc4ccc(S(N)(=O)=O)cc4)nn3)cc2)nc2ccsc12
InChIKey: KJUMEKVRSILLBP-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 incubated for 1 hrs in presence of biotin-labeled dNTPs by ELISA assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 608.71, ALogP 5.67, HBA 11, HBD 2, PSA 161.7, QED 0.22
Compound (SMILES): Cc1cc(-c2cncnc2C2CCN(CC(=O)N3CCOCC3)CC2)on1
InChIKey: NNUKVQHBTUAXKL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 371.44, ALogP 1.48, HBA 7, HBD 0, PSA 84.59, QED 0.8
Compound (SMILES): C[C@](O)(Cn1cnc2cc(F)c(F)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: AAWBMXWWQANKPE-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 424.33, ALogP 3.59, HBA 5, HBD 2, PSA 90.94, QED 0.63
Compound (SMILES): Cc1ccc(NCC(=O)N2CCC(c3cnc(C(=O)NCC(=O)O)c(O)c3)CC2)cc1
InChIKey: SLDITPFNEXVKOU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 64.54 nM (pChEMBL 7.190000057220459)
Descriptors: MW 426.47, ALogP 1.73, HBA 6, HBD 4, PSA 131.86, QED 0.53
Compound (SMILES): FC(F)Oc1cc(-n2cc(CNc3ncco3)nn2)ccc1Cl
InChIKey: NMHURWAAXYDILD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: NR2B standard assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to ¿EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 341.71, ALogP 3.12, HBA 7, HBD 1, PSA 78, QED 0.74
Compound (SMILES): C[C@@H](CC(=O)O)c1ccc(OCc2cc(F)c3c(-c4cc(F)c(O)c(F)c4)nn(C4CCCC4)c3c2)cc1
InChIKey: VZDTXZCYGZSRSY-INIZCTEOSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 524.54, ALogP 7.1, HBA 5, HBD 2, PSA 84.58, QED 0.26
Compound (SMILES): COc1cnc(Br)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCC[C@H](O)C2)s1
InChIKey: BQNQITCWQLOMJK-STQMWFEESA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 520.41, ALogP 4.01, HBA 9, HBD 2, PSA 119.35, QED 0.47
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Nc1ccc(Cl)c(F)c1
InChIKey: YCSCTJKEBOGQEI-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 311.71, ALogP 4.13, HBA 2, HBD 2, PSA 32.26, QED 0.81
Compound (SMILES): C[C@@H](NC(=O)c1c(Nc2cccc(C(F)(F)F)c2)c2ccccc2n1C)c1ccc(C(=O)O)cc1
InChIKey: BBJLZNHEYIHTCB-OAHLLOKOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor overexpressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP formation preincubated for 15 mins followed by PGE addition and measured after 30 mins by Eu-cAMP tracer based assay
Measurement: IC50 = 2284 nM (pChEMBL 5.639999866485596)
Descriptors: MW 481.47, ALogP 6.13, HBA 4, HBD 3, PSA 83.36, QED 0.31
Compound (SMILES): N#CCc1cnc(-c2ccc3ccccc3c2)n1-c1ccnc(Nc2cccc(C(=O)C3CC3)c2)n1
InChIKey: ZUYSNKSNKMMPMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 470.54, ALogP 5.88, HBA 7, HBD 1, PSA 96.49, QED 0.3
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2[nH]ccc2c1
InChIKey: YDOQCMXWZVEJMN-WJDWOHSUSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 2.92, HBA 3, HBD 3, PSA 69.28, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2)nc1
InChIKey: DOPLSTZDQOBCEK-CYBMUJFWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 154.2 nM (pChEMBL 6.809999942779541)
Descriptors: MW 429.42, ALogP 2.15, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): C=CC(=O)NCCn1ccnc1-c1ccccc1
InChIKey: OJYAMYJWYHTRLH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of human UCHL1 incubated for 1 hr
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 241.29, ALogP 1.85, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): C[C@@H]1CC[C@@H]([C@@](C)(O)CNCCCCc2ccccc2)[C@@H](O)C1
InChIKey: UGJMLKYDYHMDDP-LMCOJAPRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain membrane sigma 1 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 319.49, ALogP 3.15, HBA 3, HBD 3, PSA 52.49, QED 0.65
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(CCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5ccc6oc(N)nc6c5)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: SSCGARDPFCUSOD-STZJFXDCSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 1650.03
Compound (SMILES): CC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(CCOCCOCCOCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)ncn4)c3c2)CC1
InChIKey: OEFSBHMHKPVNIQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild-type LRRK2 (unknown origin) by adapta assay
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 782.86, ALogP 2.6, HBA 14, HBD 2, PSA 190.64, QED 0.11
Compound (SMILES): COc1cc(C(C)C(=O)O)ccc1-c1cccc([N+](=O)[O-])c1
InChIKey: WCYVZNWGVJRLTD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 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 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 301.3, ALogP 3.46, HBA 4, HBD 1, PSA 89.67, QED 0.67
Compound (SMILES): CC(C)c1cc(N[C@H]2C[C@H](NS(C)(=O)=O)C2)n2nccc2n1
InChIKey: BALSFXPMGHRTOT-XYPYZODXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 323.42, ALogP 1.34, HBA 6, HBD 2, PSA 88.39, QED 0.87
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)N(C)C3CCN(CCc4ccccc4)CC3)c2)o1
InChIKey: LJAVKBWWMGELMG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 6556 nM (pChEMBL 5.179999828338623)
Descriptors: MW 461.56, ALogP 4.49, HBA 5, HBD 1, PSA 89.01, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)NCc2ccc(C3CCC(=O)NC3=O)cc2)cc1Cl
InChIKey: OZXPYGFCMJVQLS-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.85, ALogP 3.49, HBA 3, HBD 3, PSA 87.3, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)S/C(=C3\Nc4ccccc4C3=O)C2=O)cc1
InChIKey: AEQXCCVHENANNE-VLGSPTGOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 kinase activity
Measurement: IC50 = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 409.42, ALogP 2.85, HBA 7, HBD 2, PSA 104.81, QED 0.75
Compound (SMILES): O=C1O[C@H]2CN(c3nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cccc6cccc(Cl)c56)ncc34)CC[C@@H]12
InChIKey: PUOCGYIRJRNMJS-XXBNENTESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Reversible inhibition of GDP-bound recombinant human KRAS G12S mutant assessed as inhibition constant by mass spectrometry analysis
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 574.06, ALogP 5.4, HBA 8, HBD 0, PSA 80.68, QED 0.29
Compound (SMILES): Nc1nc(NC2CC2)cc(N2CCCCC2)n1
InChIKey: KEJKDPAZBYTTRQ-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of full length human MTH1 expressed in Escherichia coli Rosetta cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 233.32, ALogP 1.62, HBA 5, HBD 2, PSA 67.07, QED 0.83
Compound (SMILES): COc1ccc2c(c1)OC(c1ccc(O)cc1)C2c1[nH]c2ccccc2c1CC(CO)NC(C)=O
InChIKey: IGGZBHPKCAWNPH-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of NOX1 (unknown origin) expressed in HEK293 cells assessed as ROS production incubated for 45 mins and measured after 5 mins by chemiluminescent analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 472.54, ALogP 4.19, HBA 5, HBD 4, PSA 103.81, QED 0.32
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)S(=O)(=O)c1ccc3c(c1)CN(C(=O)C(F)(F)F)CC3)C2
InChIKey: QOVHPIVLEADSKS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 10350 nM (pChEMBL 4.989999771118164)
Descriptors: MW 744.25, ALogP 4.86, HBA 7, HBD 1, PSA 122.32, QED 0.25
Compound (SMILES): O=C(NCc1cn2cc(CNCc3ccccc3F)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: UGLQZUHYZNPNLT-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 456.48, ALogP 2.7, HBA 7, HBD 2, PSA 92.8, QED 0.39
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2-c2cn(Cc3ccccc3)nn2)cc1
InChIKey: YBNBIEVJASHXAQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 385.86, ALogP 4.96, HBA 5, HBD 0, PSA 48.01, QED 0.44
Compound (SMILES): CNC1CN(c2nc3ccccc3c3c2ccn3Cc2cccc(Cl)c2)C1.Cl
InChIKey: ZDWAMLKIRMRHCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT-6 receptor expressed in HEK293 cell membranes assessed as inhibition constant measured after 1 hr by microplate reader analysis
Measurement: Ki = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 376.89, ALogP 4.3, HBA 4, HBD 1, PSA 33.09, QED 0.58
Compound (SMILES): O=C(CC[C@@H]1CCCN1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIKey: LFYTWGBFZMCREV-AWEZNQCLSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Displacement of biotinylated RBN011147 probe from PARP7 (unknown origin) preincubated for 1 hr followed by probe addition and measured after 1.5 hrs by electrochemiluminescent assay
Measurement: IC50 = 0.212 nM (pChEMBL 9.670000076293945)
Descriptors: MW 519.45, ALogP 2.7, HBA 7, HBD 1, PSA 98.32, QED 0.61
Compound (SMILES): COc1cc2c(cc1CNCC(=O)O)C(=O)N(c1cccc(-c3ccccc3)c1C)C2=O
InChIKey: URVCDVIRMKGENT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 430.46, ALogP 3.65, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): COc1ccc(/C=C/c2c(CC=C(C)C)c(O)cc3c2CC(C(C)(C)O)O3)cc1
InChIKey: NSGIXEAFIHFETE-UKTHLTGXSA-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 = 11091.75 nM (pChEMBL 4.960000038146973)
Descriptors: MW 394.51, ALogP 5.15, HBA 4, HBD 2, PSA 58.92, QED 0.53