lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nc2ccc(NC(=O)[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2[nH]1
InChIKey: IZRMWXNYPAVRSI-RQXXJAGISA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 504.51, ALogP 0.59, HBA 12, HBD 6, PSA 194.05, QED 0.2
Compound (SMILES): COc1ccc(-n2nc(NC(=O)Nc3ccc(C)c(S(N)(=O)=O)c3)nc2-c2ccccc2)cc1OC
InChIKey: UPDJXCSVBXSCHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 508.56, ALogP 3.55, HBA 8, HBD 3, PSA 150.46, QED 0.35
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCO[C@H]2C)s1
InChIKey: SDVZMMYXHXDHTH-NHYWBVRUSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.93, ALogP 3.77, HBA 9, HBD 1, PSA 108.35, QED 0.55
Compound (SMILES): CCCCc1ccc(Nc2cc(C)nc3ccc(C(=O)OCC)cc23)cc1
InChIKey: SZIWNPRCWJNZGZ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.47, ALogP 5.81, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: REYRPIHZPCZPFR-VYRBHSGPSA-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 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 482.32, ALogP 2.07, HBA 5, HBD 2, PSA 90.65, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2coc3ccc(O)cc23)cc1
InChIKey: IONDRMOVYBKPCI-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 566.68, ALogP 4.2, HBA 7, HBD 3, PSA 129.31, QED 0.23
Compound (SMILES): O=C(C1CC1)N1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: QVVITXKEBKLWSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 18236 nM (pChEMBL 4.739999771118164)
Descriptors: MW 350.43, ALogP 2.77, HBA 4, HBD 3, PSA 89.7, QED 0.67
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(N5CCOC5=O)cc4)nc3c2)cnc2c1NCCO2
InChIKey: GWZNVQJSYGNEJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 454.49, ALogP 4.5, HBA 8, HBD 2, PSA 101.5, QED 0.46
Compound (SMILES): NC(=O)c1cc(-c2ccc(C3(O)CC3)cc2)nc2c(N[C@H]3CCCNC3)ncnc12
InChIKey: KSCAZKCQACGYMM-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged full-length human HPK1 expressed in baculovirus infected Sf21 cells using MBP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins in presence of ATP by ADP-glo assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 404.47, ALogP 1.94, HBA 7, HBD 4, PSA 126.05, QED 0.51
Compound (SMILES): COCCOc1ccn2c(-c3cc(NCc4ccc(-c5cnn(C)n5)cc4)ncn3)cnc2c1
InChIKey: PRTNPQOVYRTIBA-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 456.51, ALogP 3.22, HBA 10, HBD 1, PSA 104.28, QED 0.34
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(-c2ccc3[nH]ccc3c2)cc1.[I-]
InChIKey: RFRUVFHOSKWMLH-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 337.49, ALogP 5.09, HBA 1, HBD 1, PSA 25.02, QED 0.57
Compound (SMILES): O=c1[nH]c(=O)n(C2CC2)c2nc(Cc3cn4ccccc4n3)n(Cc3ccccc3)c12
InChIKey: NFUIGWIHITWNAY-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.45, ALogP 2.51, HBA 7, HBD 1, PSA 89.98, QED 0.48
Compound (SMILES): Cn1cnc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc21
InChIKey: WKXYVRVPZHUFLW-LSCVHKIXSA-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 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): C[n+]1cnccc1C#N
InChIKey: NRXHPSFNLAAYCO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 120.13, ALogP -0.22, HBA 2, HBD 0, PSA 40.56, QED 0.44
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CN6CCC7(CC6)CNC(=O)C7)cn5)c4Cl)cccc32)c(Cl)cc1CN1CCC2(CC1)CNC(=O)C2
InChIKey: VZXPAGNUDSKQGD-BHVANESWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 838.84, ALogP 6.98, HBA 9, HBD 3, PSA 138.02, QED 0.15
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)CC(N)[C@H]1NC(C)=O
InChIKey: NENPYTRHICXVCS-VFRRUGBOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): Cc1ccc(-c2cnc(C(=O)NCCCCCCC(=O)NO)s2)cc1
InChIKey: AHNNFTAEMSULEU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 361.47, ALogP 3.3, HBA 5, HBD 3, PSA 91.32, QED 0.36
Compound (SMILES): Fc1ccc(C(CCn2ccnc2)c2ccc(F)cc2)cc1
InChIKey: IAQPOWBDOCHQMJ-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 = 2197.86 nM (pChEMBL 5.659999847412109)
Descriptors: MW 298.34, ALogP 4.38, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1ccc(Oc2ccnc3ccccc23)cc1F
InChIKey: DNTSECQPAFJFLU-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 409.37, ALogP 6.09, HBA 3, HBD 2, PSA 63.25, QED 0.43
Compound (SMILES): COCCCN1C(=O)[C@]2(C)COCCN2c2nc(-c3cnc4[nH]ccc4c3)ncc21
InChIKey: UZDWSTIRHOFWOF-NRFANRHFSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 408.46, ALogP 2, HBA 7, HBD 1, PSA 96.47, QED 0.65
Compound (SMILES): CO[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1cccc(F)n1)c1ccc(-c2ccc(OC(C)C)cc2)cc1.Cl
InChIKey: QWBBYCBRFHLCLK-KLXOBSBYSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 491.61, ALogP 5.17, HBA 5, HBD 1, PSA 77.68, QED 0.4
Compound (SMILES): COc1cccc(-c2nnc(Cn3nc(C(C)C)n4c(cc5sc(Cl)cc54)c3=O)o2)c1
InChIKey: STUSXLBNUVKXTP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.93, ALogP 4.59, HBA 9, HBD 0, PSA 87.45, QED 0.38
Compound (SMILES): Cc1cnc(-c2cccnc2NCc2ccc(F)cc2O)nc1
InChIKey: QCJANTAYZITGBQ-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 310.33, ALogP 3.3, HBA 5, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): CC(=O)c1ccc(F)c(-c2ccc(C[C@@H](C(=O)N[C@@H](C)C(=O)O)N3Cc4ccccc4C3=O)cc2)c1
InChIKey: TXGHAFIFHKHLOM-LMKMVOKYSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of full length N-terminal GST-tagged human syntenin-1 expressed in Escherichia coli ER2566/syndecan2 (unknown origin) interaction incubated for 16 hrs by HTRF assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 488.52, ALogP 3.85, HBA 4, HBD 2, PSA 103.78, QED 0.47
Compound (SMILES): [2H]C([2H])(Oc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(O)cc4ccc(F)c(C#C)c34)c(F)c2n1)C12CCCN1CC(=C(F)F)C2
InChIKey: CPGQPOXVSPWIPH-OSKRIYFASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant human GTP-bound KRAS wild type (1 to 169 residues) incubated for 1 hr by HTRF assay
Measurement: IC50 = 10.22 nM (pChEMBL 7.989999771118164)
Descriptors: MW 630.65, ALogP 5.52, HBA 8, HBD 2, PSA 86.64, QED 0.22
Compound (SMILES): COc1ccc(-c2cc(C3CCOCC3)nc(N3CCN(C)CC3)c2)cc1
InChIKey: WYLTVWXKORHETG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 367.49, ALogP 3.4, HBA 5, HBD 0, PSA 37.83, QED 0.83
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1ccc(-c2cccc(C(=O)O)c2)cc1.Cl
InChIKey: SECWTKVFZVHQKS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of wild type Plasmodium falciparum DHFR using DHF as substrate assessed as inhibition constant in presence of NADPH by UV-Vis spectrometry analysis
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 348.41, ALogP 3.16, HBA 5, HBD 3, PSA 115.12, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(CC#Cc2cccc(O)c2)c1=O
InChIKey: VZMYBKUBNJJYQD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 310.31, ALogP 0.19, HBA 7, HBD 1, PSA 82.05, QED 0.65
Compound (SMILES): CN([C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: FMTMFDSMGDISKX-RJGXRXQPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV-2 NS2B-NS3 protease by biochemical enzymatic assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 588.74, ALogP -0.1, HBA 7, HBD 7, PSA 226.59, QED 0.07
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2-c2nc(Cc3ccc(Cl)c(Cl)c3)no2)cc1
InChIKey: DALMPAIVTSRLSJ-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 455.73, ALogP 6.6, HBA 5, HBD 0, PSA 56.22, QED 0.31
Compound (SMILES): Cc1nc2nc(C)c(CCNC(=O)c3nnc(-c4ccccc4)s3)c(C)n2n1
InChIKey: ZVGIVEIYJJCKMC-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 in human SK-BR-3 cells assessed as inhibition of lactate efflux incubated for 4 hrs by automated microplate reader analysis
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 393.48, ALogP 2.54, HBA 8, HBD 1, PSA 97.96, QED 0.56
Compound (SMILES): Nc1ccc(Sc2ccnc(Nc3ccc(NC4CCNCC4)cc3)n2)cc1
InChIKey: GPGVILCAQXFPJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 392.53, ALogP 4.12, HBA 7, HBD 4, PSA 87.89, QED 0.37
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(CNCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: DRSRRDKSUKJTGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD1 (24 to 144 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 24.61 nM (pChEMBL 7.610000133514404)
Descriptors: MW 710.24, ALogP 5.9, HBA 8, HBD 3, PSA 121.25, QED 0.11
Compound (SMILES): COc1ccc(C2(NCCc3scc(Cc4cnc(C)nc4N)c3C)COC2)cc1
InChIKey: XFELZKVXQDCAFH-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Inhibition of porcine PDHc E1-subunit incubated for 30 mins followed by pyruvate addition in presence of thiamine pyrophosphate by microplate reader analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 424.57, ALogP 3.39, HBA 7, HBD 2, PSA 82.29, QED 0.58
Compound (SMILES): CCCOC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)c1ccccc1Cl
InChIKey: SSMFUXFMRDLBDG-SFTDATJTSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.96, ALogP 4.47, HBA 7, HBD 4, PSA 127.53, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)n1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: GGRBLLBRKSJLPU-QPUJVOFHSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.21, ALogP 4.22, HBA 3, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccsc4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccsc3)nn2)[C@H]1O
InChIKey: OYKAQKLJBYMZSV-VLLPDFJVSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to galectin-1 (unknown origin) assessed as dissociation constant
Measurement: Kd < 10 nM (pChEMBL 8)
Descriptors: MW 624.72, ALogP -0.28, HBA 17, HBD 6, PSA 201.26, QED 0.15
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2cncn2)nn1
InChIKey: FUPTXDPIFHCHTL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 = 11490 nM (pChEMBL 4.940000057220459)
Descriptors: MW 346.25, ALogP 1.29, HBA 7, HBD 2, PSA 122.89, QED 0.73
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(C)c2)s1
InChIKey: USMOYSQUZVDVRX-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.41, ALogP 3.48, HBA 6, HBD 1, PSA 77, QED 0.79
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)N(Cc1ccccc1)/C(=C/C(C)=O)S2
InChIKey: LOAOHCCERCMJQY-JLPGSUDCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 438.59, ALogP 6.29, HBA 5, HBD 1, PSA 58.64, QED 0.35
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(CC(N)=O)c2)s1
InChIKey: CGIXUVRFAKEKRU-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 383.43, ALogP 2.2, HBA 7, HBD 2, PSA 120.09, QED 0.67
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c([N+](=O)[O-])c[nH]c12
InChIKey: QQOBKTBWXCGTQF-GBXLZTKRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 530.58, ALogP 3.14, HBA 7, HBD 4, PSA 140.96, QED 0.29
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CCC(=O)N3)n1
InChIKey: NNRVZFRQABCFMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 (654 to 971 residues) expressed in Sf21 cells using STK-substrate 3-biotin as substrate incubated for 2 hrs in presence of ATP followed by STK S3 Antibody-Eu addition and measured after 1 hr by homogeneous time resolved fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 394.41, ALogP 3.2, HBA 6, HBD 2, PSA 101.8, QED 0.71
Compound (SMILES): O=c1[nH]c(-c2ccccn2)nc2cc(O)c(O)c(O)c12
InChIKey: LPIGUYQYOILLDB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.23, ALogP 1.1, HBA 6, HBD 4, PSA 119.33, QED 0.49
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(F)cc(Cl)c2)c2c1[C@H](O)C(F)(F)CC2
InChIKey: NQHCZTHBPKJWBK-ZDUSSCGKSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.84, ALogP 4.23, HBA 4, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): CS(=O)(=O)c1sc(-c2cccc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: KVBRHUQRAWRYAI-ZDUSSCGKSA-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 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.39, ALogP 2.92, HBA 5, HBD 1, PSA 78.16, QED 0.9
Compound (SMILES): CN(Cc1ccccc1)c1cc(NCCCC(=O)NO)nc(-c2cccnc2)n1
InChIKey: MMYNUUFRKFXUSF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 381.7 nM (pChEMBL 6.420000076293945)
Descriptors: MW 392.46, ALogP 2.87, HBA 7, HBD 3, PSA 103.27, QED 0.29
Compound (SMILES): O=C1C(Cl)=C[C@H](O)[C@H](O)[C@@]12CCc1cc(O)cc(Cl)c1O2
InChIKey: YGQPAQJQVNMXAE-LEWSCRJBSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using beta-PNPG as substrate incubated for 30 mins by Spectra max microplate reader analysis
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 331.15, ALogP 1.54, HBA 5, HBD 3, PSA 86.99, QED 0.67
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1ccc(CN(C(=O)N2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)o1
InChIKey: KRJDARRYUMELOQ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of Leishmania infantum Trypanothione reductase expressed in Escherichia coli BL21 (DE3) using trypanothione as substrate preincubated for 3 mins followed NADPH addition by spectrophotometric analysis
Measurement: IC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 586.68, ALogP 5.91, HBA 4, HBD 1, PSA 69.03, QED 0.24
Compound (SMILES): O=[N+]([O-])c1cc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc([N+](=O)[O-])c1
InChIKey: SXKSGIFOQJTVSN-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 = 4295.36 nM (pChEMBL 5.369999885559082)
Descriptors: MW 334.2, ALogP 2.99, HBA 8, HBD 0, PSA 172.56, QED 0.59
Compound (SMILES): Cc1ccc(CNC(=O)c2nc(-c3ccccc3)c3cccnc3c2O)cc1
InChIKey: NYYXVHVBAPQATB-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.42, ALogP 4.24, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): O=C(NCC1CC1)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCN2CCCCC2)C(=O)N1
InChIKey: MAUFEXSTVADNGY-CHQNGUEUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 615.77, ALogP 2.94, HBA 6, HBD 3, PSA 120.08, QED 0.44
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4nn(CCNC(=O)OC(C)(C)C)cc4c3)ccc2[nH]1
InChIKey: KMRDNXGARDLOAQ-SFHVURJKSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using biotin-H3K27ace as substrate incubated for 45 mins by alpha screen assay
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 517.63, ALogP 4.67, HBA 7, HBD 3, PSA 117.17, QED 0.33
Compound (SMILES): Cc1ccc2cnn(CC(=O)N[C@@H](C)c3ccc(F)cc3)c(=O)n12
InChIKey: RIQAIADIDVQLEC-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 328.35, ALogP 1.82, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): N#Cc1cccc2c1CC1(CCN(c3cnc4c(N5CCCc6ncccc65)n[nH]c4n3)CC1)[C@@H]2N
InChIKey: SIMLUKACVWHUJH-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 477.58, ALogP 3.55, HBA 8, HBD 2, PSA 123.64, QED 0.45
Compound (SMILES): O=C(NC1CCCCCC1)c1ccnc(-n2ccnc2)n1
InChIKey: SBKABUPRVRONDJ-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 285.35, ALogP 2.11, HBA 5, HBD 1, PSA 72.7, QED 0.88
Compound (SMILES): N#Cc1ccc(C(CCc2c[nH]cn2)c2ccc(C#N)cc2)cc1
InChIKey: SZBIOYUSHZRXMD-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 = 859.01 nM (pChEMBL 6.070000171661377)
Descriptors: MW 312.38, ALogP 3.92, HBA 3, HBD 1, PSA 76.26, QED 0.78
Compound (SMILES): COc1cccc2cc(CNCCCCOc3ccc4ccc(=O)[nH]c4c3)oc12
InChIKey: CTWUXLPDTJVXKK-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 = 4.01 nM (pChEMBL 8.399999618530273)
Descriptors: MW 392.45, ALogP 4.23, HBA 5, HBD 2, PSA 76.49, QED 0.42
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)Cc2ccc3ccccc3c2)cn1
InChIKey: MOHPPFRGEVZIHW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 396.45, ALogP 4.25, HBA 4, HBD 3, PSA 97.11, QED 0.44
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2nc(C(=O)O)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIKey: IZGZOZXCVXYDRH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 432.46, ALogP 4.07, HBA 6, HBD 1, PSA 80.48, QED 0.52
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CN1CCCCc1ccccc1O
InChIKey: HKVZPONETCZZBP-BPLDGKMQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Binding affinity to human lysosomal acid alpha-glucosidase assessed as inhibition constant incubated for 30 mins by fluorescence based spectrophotometry
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 281.35, ALogP 0.11, HBA 5, HBD 4, PSA 84.16, QED 0.56
Compound (SMILES): CCN(c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2cc(CN3CCCCC3)oc2c1)C1CCOCC1
InChIKey: XRXJRWKGRZFLNB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wildtype EZH2 (unknown origin)
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 520.67, ALogP 4.66, HBA 6, HBD 2, PSA 90.81, QED 0.45
Compound (SMILES): COc1cccc([C@H]2CC(=O)N(C[C@]3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC34CCCC4)C2)c1
InChIKey: BCDWIPOATOGSLI-RBJPJBLUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 510.72, ALogP 5.14, HBA 4, HBD 1, PSA 70.08, QED 0.55
Compound (SMILES): CC(C)c1cc(F)cc(C(C)C)c1NC(=O)N=[S+](N)([O-])c1ccc2ccccc2c1
InChIKey: PTPQQHOYZSEBAP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.55, ALogP 6.16, HBA 2, HBD 2, PSA 90.54, QED 0.49
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: MQANCBYUOQJXBC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 370.45, ALogP 5.51, HBA 2, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccc(F)cc2)o1
InChIKey: CDDMMYDETYHJCC-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 560.59, ALogP 4.22, HBA 10, HBD 3, PSA 155.12, QED 0.2
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCNc2nonc2/C(=N\O)Nc2ccc(F)c(Br)c2)s1
InChIKey: DWXBUBHALRMVNJ-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat TrxR1 incubated for 1 hr in presence of NADPH by microplate reader analysis
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 575.42, ALogP 4.3, HBA 10, HBD 4, PSA 150.45, QED 0.07
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nc(-n2ccc(C(=O)Nc3c(C)cccc3C)c2)c2cn[nH]c2n1
InChIKey: OYYYHTAOXIHLPZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 3.808 nM (pChEMBL 8.420000076293945)
Descriptors: MW 551.66, ALogP 4.52, HBA 9, HBD 3, PSA 116.23, QED 0.27
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(-c5nc6c(C(N)=O)cccc6[nH]5)cc4)n3)cc2nn1C
InChIKey: FELISMCMXIVCLT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 503.57, ALogP 4.83, HBA 8, HBD 3, PSA 130.64, QED 0.3
Compound (SMILES): Cn1c(COc2ccc3c(Cc4ccccc4)n[nH]c(=O)c3c2)cnc1[N+](=O)[O-]
InChIKey: JJTIAWXMDVPXSG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of C-terminal His-tagged human recombinant PARP-1 (1 to 1014 residues) expressed in Sf9 insect cells incubated for 1 hr by 32P-NAD+-based filter binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.39, ALogP 2.73, HBA 7, HBD 1, PSA 115.94, QED 0.4
Compound (SMILES): N#Cc1ccc(Oc2ccc(NCc3ccc(OCCCN4CCCCC4)cc3)cc2)cc1
InChIKey: IODRDZAFIARVTJ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 441.58, ALogP 6.22, HBA 5, HBD 1, PSA 57.52, QED 0.38
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc3ccccc23)s1
InChIKey: DTELMRFVRRXDPX-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 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 376.44, ALogP 4.32, HBA 6, HBD 1, PSA 77, QED 0.57
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)c1cnco1)C(N)=O
InChIKey: YAQGUHGHDSAIKR-IPFNGEQESA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of ENT YEATS domain (unknown origin) using photo-H3K9cr as substrate by competitive photo-cross-linking method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 830.9, ALogP -2.78, HBA 13, HBD 12, PSA 378.17, QED 0.03
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccc([N+](=O)[O-])c(Br)c1
InChIKey: AHFNASODICHIRA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 458.23, ALogP 2.98, HBA 9, HBD 2, PSA 155, QED 0.34
Compound (SMILES): CNc1ncnc2cc(-c3ccc(F)cc3)sc12
InChIKey: ZYYIKXGPHUHNDT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 JH2 domain (unknown origin) assessed as dissociation constant
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 259.31, ALogP 3.54, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CC(=O)c1cccc(-n2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)cc4)cc32)c1
InChIKey: GNSNBFPQXAHOGN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 441.54, ALogP 4.58, HBA 5, HBD 2, PSA 79.26, QED 0.41
Compound (SMILES): COC(=O)C1(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C2CC3CC(C2)CC1C3
InChIKey: YGVLUDLFNRZMNT-NVMNQCDNSA-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 436.54, ALogP 3.08, HBA 7, HBD 2, PSA 92.68, QED 0.57
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(C4CCNCC4)cc3OC)c12
InChIKey: UAAJSGJPVLEYEG-UHFFFAOYSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 409.54, ALogP 3.14, HBA 8, HBD 3, PSA 102.91, QED 0.49
Compound (SMILES): O=C(Nc1cccc(OP(=O)(O)O)c1)c1ccc(NCc2cc3ccccc3o2)c(CC2CCCCC2)c1
InChIKey: XEYCFTOALMSSMR-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of recombinant human Wip1 (1 to 420 residues) using human ATM phosphopeptide (AFEEG-pS-QSTTIGY) as substrate incubated for 7 mins by Bio-mol green assay
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 534.55, ALogP 6.89, HBA 5, HBD 4, PSA 121.03, QED 0.17
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc2nccnc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIKey: OEMBYSUFEIJUEQ-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 565.97, ALogP 5.23, HBA 9, HBD 1, PSA 116.82, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(CCNC[C@H](O)COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: BRDPHINFPGIYCP-KRWDZBQOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.48, ALogP 1.77, HBA 7, HBD 2, PSA 105.84, QED 0.4
Compound (SMILES): CCCCCCCCCOc1ccc(-c2cccc(CC(=O)O)c2)c(C(=O)O)c1
InChIKey: YWELYGMPWOOKFG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) PTPase activity using DiFMUP as substrate incubated for 20 mins by fluorescence plate reader assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 398.5, ALogP 5.81, HBA 3, HBD 2, PSA 83.83, QED 0.42
Compound (SMILES): CCC(C)CNCC(=O)N1CCc2sccc2C1c1ccccn1
InChIKey: BNTWIFVBKRBRBC-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.5, ALogP 3.25, HBA 4, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
InChIKey: DNQXEIRWTJRESO-PGBOGTMQSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 163.9 nM (pChEMBL 6.789999961853027)
Descriptors: MW 577.64, ALogP 1.5, HBA 12, HBD 5, PSA 164.24, QED 0.18
Compound (SMILES): O=C(NCC1CC1)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N1
InChIKey: RTBMEBXPDNVACK-DTXPUJKBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 617.75, ALogP 1.79, HBA 7, HBD 3, PSA 129.31, QED 0.43
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Cl)cc1Oc1ccccc1
InChIKey: OGMODJIGUJQYPL-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 536.92, ALogP 6.16, HBA 5, HBD 2, PSA 104.22, QED 0.27
Compound (SMILES): C#CCN(CCCn1c(=O)n(CCC)c(=O)c2c1nc1cc(OC)ccn12)C(=O)c1ccc(S(=O)(=O)F)cc1
InChIKey: RQOWCEJQEPFCBG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3AR incubated for 30 mins
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 555.59, ALogP 2.05, HBA 10, HBD 0, PSA 124.98, QED 0.22
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIKey: UGNYHTRDBISTGJ-MBEDZMRZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Partial agonist activity against mouse MC1R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 822.71, ALogP 0.9, HBA 7, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): CNc1ncc2cc(-c3cc(C(F)(F)F)ccc3Cl)c(=O)n(CCCCN)c2n1
InChIKey: HWGFCLUXIWWFKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of full length NanoLuc fused SIK1 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.84, ALogP 3.91, HBA 6, HBD 2, PSA 85.83, QED 0.58
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(Br)cc4Cl)s3)[C@H]2SC1
InChIKey: XHTDWVCVWLMVSE-OXQOHEQNSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 = 15080 nM (pChEMBL 4.820000171661377)
Descriptors: MW 555.86, ALogP 4.28, HBA 6, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(C(F)(F)CO)o2)C1
InChIKey: LXFBUAMALVUULQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 550.5, ALogP 3.24, HBA 8, HBD 2, PSA 130.14, QED 0.33
Compound (SMILES): CCC(=O)N(C)c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: LNGVPEQCZSJUDN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged recombinant full-length human EZH2 Y641F mutant in PRC2 complex expressed in baculovirus infected Sf9 cells using H3K27me0 biotin/SAM as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.63, ALogP 3.61, HBA 5, HBD 2, PSA 94.74, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(O)c4)nc32)cc1
InChIKey: XZWMYPDAEREVNO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 425.43, ALogP 0.98, HBA 8, HBD 3, PSA 161.03, QED 0.44
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cnc6c(c5)CNCC6)cc4n3)cc2)CC1
InChIKey: DANGUZMANKPIJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 450.59, ALogP 4.89, HBA 6, HBD 2, PSA 65.97, QED 0.46
Compound (SMILES): Cc1nc(-c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)sc1C(=O)O
InChIKey: HFONVZCGYSBWAA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 372.83, ALogP 4.72, HBA 4, HBD 2, PSA 79.29, QED 0.69