lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H]1O[C@H](Sc2cc(Cl)c(F)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cncs3)nn2)[C@H]1O
InChIKey: FZJNVIVWLZPBGW-RDZAWVCESA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin 1 assessed as dissociation constant incubated for 30 mins in presence of TDGA probe by fluorescence polarization assay
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 493.37, ALogP 2.62, HBA 10, HBD 3, PSA 113.52, QED 0.47
Compound (SMILES): OCc1ccc2nc(Cn3cc(-c4cncc5[nH]ncc45)nn3)cn2c1
InChIKey: OQPLHFRVOZWCSJ-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 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.35, ALogP 1.4, HBA 8, HBD 2, PSA 109.81, QED 0.51
Compound (SMILES): O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ncc(C3CC3)s2)=C1c1nnn[nH]1
InChIKey: PIOXSBAKMRVPHB-NRFANRHFSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substrate by LC-MS analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 576.5, ALogP 5.28, HBA 7, HBD 2, PSA 105.68, QED 0.28
Compound (SMILES): CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCCCC(=O)Nc3cc(F)cc(-c4cc(=O)c5cc(OC)c6c(OC)ccc(OC)c6c5o4)c3)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
InChIKey: CLVJMDKAIRJOOI-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Binding affinity to CYP1B1 in human HCT-15 cells assessed as apparent dissociation constant incubated for 1 hr by flow cytometry analysis
Measurement: Kd = 212.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1449.68
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)[C@H]5COCCN5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: OXDQXRVWDYGAHX-XPCYEKABSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 532.69, ALogP 2.54, HBA 9, HBD 2, PSA 102.13, QED 0.52
Compound (SMILES): O=C(NCc1cn2cc(CNCCc3cccnc3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: JAVDHGSZPGHHML-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 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 453.51, ALogP 2, HBA 8, HBD 2, PSA 105.69, QED 0.35
Compound (SMILES): O=C(Nc1cnc2[nH]cc(-c3cncc(F)c3)c2c1)c1ccc(F)cc1
InChIKey: UWHWTQBHEYLRRJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 350.33, ALogP 4.16, HBA 3, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)/C=C/c2ncccc2Cl)nc1
InChIKey: IVWZQMHXHQMDHY-SOFGYWHQSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 310.76, ALogP 2.58, HBA 5, HBD 0, PSA 69.15, QED 0.87
Compound (SMILES): CC(C)(C)C(=O)NCC1CCN(c2cnc(-c3ccccc3)c(-c3ccccc3)n2)CC1
InChIKey: GCCXPXBVXWVREI-UHFFFAOYSA-N
Target: S-phase kinase-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13309
Assay: Inhibition of SKP2 (unknown origin)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 428.58, ALogP 5.19, HBA 4, HBD 1, PSA 58.12, QED 0.61
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc3cnccc3c2)c(OC)c1
InChIKey: HQAQGEXWTJPBJS-XBXARRHUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 70.03 nM (pChEMBL 7.159999847412109)
Descriptors: MW 319.36, ALogP 4.15, HBA 4, HBD 0, PSA 48.42, QED 0.52
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCNCC3)n2)c1
InChIKey: IMKKCBWGEOBKMB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 483.42, ALogP 4.81, HBA 7, HBD 3, PSA 78, QED 0.45
Compound (SMILES): Cc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1C
InChIKey: KTMCGMYPGMBJLA-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse SLC26A3 expressed in FRT cells coexpressing YFP iodide-sensing protein assessed as iodide-chloride exchange incubated for 10 mins by fluorescence quenching analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 414.42, ALogP 4.05, HBA 4, HBD 2, PSA 103.78, QED 0.63
Compound (SMILES): CC(C)c1ccc(COC(=O)N2CCC(c3cccc(OC(C)(C)C(=O)O)c3)CC2)cc1
InChIKey: HESIUDPYTZYWMY-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 439.55, ALogP 5.57, HBA 4, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): COc1cccnc1S(=O)(=O)/C=C/c1ccccc1Cl
InChIKey: IJAPTDPNJGDBIQ-CSKARUKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 309.77, ALogP 3.19, HBA 4, HBD 0, PSA 56.26, QED 0.87
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1c1cc(C(F)(F)F)cc(C(F)(F)F)n1)c1ccc(F)cc1
InChIKey: BJOIPSXLPMGHHM-AWEZNQCLSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of POLQ PD (unknown origin) (1819 to 2590 residues) incubated for 15 mins by fluorescence based analysis
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 435.34, ALogP 4.89, HBA 3, HBD 0, PSA 36.44, QED 0.64
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(F)cc4Cl)o3)[C@H]2SC1
InChIKey: DWBDZJQVIFVGBA-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 = 98010 nM (pChEMBL 4.010000228881836)
Descriptors: MW 478.89, ALogP 3.19, HBA 6, HBD 2, PSA 109.08, QED 0.59
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccccc1)c1cc2ccccc2oc1=O
InChIKey: WJUYGAXNZHPLHV-LDADJPATSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant Ecto-5'-nucleotidase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 342.38, ALogP 2.5, HBA 5, HBD 1, PSA 88.74, QED 0.45
Compound (SMILES): O=C(O)Cc1c(C(=O)N2CCC(Oc3cccc(F)c3F)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VVZORLKYYLSKPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in African green monkey COS7 cells co-expressing G-protein in presence of CP55940 by IP3 assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 586.42, ALogP 6.44, HBA 5, HBD 1, PSA 84.66, QED 0.27
Compound (SMILES): O=C(Nc1cnc2[nH]cc(-c3cncc(F)c3)c2c1)c1ccco1
InChIKey: IWQPRLUPWBDRRC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 322.3, ALogP 3.61, HBA 4, HBD 2, PSA 83.81, QED 0.6
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CC(=O)OCCCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)ncc1Cl
InChIKey: SOEFYLYJOZNWMP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 722.18, ALogP 4.77, HBA 13, HBD 3, PSA 201.58, QED 0.07
Compound (SMILES): CC(c1ccccc1OC(F)(F)F)n1cnc2cccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c1=O
InChIKey: OOWMIQKXJVYBDM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 538.31, ALogP 6.17, HBA 6, HBD 2, PSA 93.45, QED 0.32
Compound (SMILES): COc1cccc(-c2cc3c(N(C)Cc4ccccc4)ncnc3[nH]2)c1
InChIKey: UMRLYHBJBBNYCF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 344.42, ALogP 4.27, HBA 4, HBD 1, PSA 54.04, QED 0.59
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4nc(N5CC(C#N)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIKey: VZGLMYCTCYVSQK-FQEVSTJZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal Trx/6His/HRV3C-tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using RSEIISTAPSSWVVPGP-Cys-AlexaFluor 633-amide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 513.94, ALogP 3.9, HBA 9, HBD 2, PSA 108.1, QED 0.54
Compound (SMILES): CC(=O)NCCNCc1cnc2c(N3CCc4c(-c5ccc6c(c5)OCCO6)cccc43)ncnc2c1
InChIKey: KTXQWXVOWPYENP-UHFFFAOYSA-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) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 496.57, ALogP 3.38, HBA 8, HBD 2, PSA 101.5, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc4c(N)nncc4c3)CC2)cc1
InChIKey: WIKIIUBAEILZQA-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of human recombinant N-terminal IgG tagged and C-terminal His tagged C1S (358 to 688 aa residues) expressed in HEK293 cells using Z-Lys-SBzl peptide as substrate pretreated with compound followed by substrate addition incubated for 60 mins
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.42, ALogP 2.48, HBA 5, HBD 1, PSA 75.35, QED 0.77
Compound (SMILES): Cn1cc(-c2ccnc(Nc3cc(OCCOCCn4ccnc4[N+](=O)[O-])ccc3F)n2)c2ccccc21
InChIKey: TXRXRLXLUBWTKV-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 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 517.52, ALogP 4.72, HBA 10, HBD 1, PSA 122.16, QED 0.15
Compound (SMILES): CCOC(=O)C(Cn1cncn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: XFOBVIZOZZJISS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 384.44, ALogP 2.44, HBA 7, HBD 1, PSA 95.34, QED 0.77
Compound (SMILES): NC(=O)c1cccc(C#CCN(C[C@H]2C[C@@H](n3ccc4c(Cl)ncnc43)[C@H](O)[C@@H]2O)C(=O)CC2CCCCC2)c1
InChIKey: XDWOMSRATGFYHP-KQPVPGJTSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 564.09, ALogP 3.32, HBA 7, HBD 3, PSA 134.57, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCN(C)CC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: KNEPKVBKFJCPLE-ZXDVGYGBSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum Itg2 trophozite extracts FP-2 using Z-phe-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometry
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 540.73, ALogP 3.46, HBA 5, HBD 2, PSA 98.82, QED 0.45
Compound (SMILES): CCCN(CCCCOc1ccc2c(c1)NC(=O)CC2)Cc1cc2cccc(OCC)c2o1
InChIKey: PUDXOWVJXPKQPQ-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 = 1274 nM (pChEMBL 5.889999866485596)
Descriptors: MW 450.58, ALogP 5.79, HBA 5, HBD 1, PSA 63.94, QED 0.35
Compound (SMILES): Clc1ccc(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)nn2)c2cn[nH]c12
InChIKey: WWDXPQZQDYMLKL-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 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 446.95, ALogP 4.06, HBA 7, HBD 2, PSA 88.72, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)c3cn(-c4ccc(N5CCNCC5)c(C(F)(F)F)c4)nn3)cc2)cn1
InChIKey: IZPAMEQTJBTCKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to RIOK2 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 523.52, ALogP 4.02, HBA 8, HBD 2, PSA 97.2, QED 0.39
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccc(-c5ccccc5)cc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: NOPUYOUKCYEDLP-NBCVKUGOSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 511.54, ALogP 2.34, HBA 10, HBD 4, PSA 153.34, QED 0.28
Compound (SMILES): Cc1nc2c(N3CCCc4ncccc43)n[nH]c2nc1N1CCC2(CC1)Oc1ccccc1[C@H]2N
InChIKey: XWHBYRMHYFFZPV-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 468.57, ALogP 3.57, HBA 8, HBD 2, PSA 109.08, QED 0.46
Compound (SMILES): [11CH3]Oc1cccc(-c2c(O)c3c(I)cc(Cl)cc3[nH]c2=O)c1
InChIKey: UENDXMXYWWPWRF-BJUDXGSMSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Binding affinity to GluN1/GluN2A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 427.63, ALogP 4.17, HBA 3, HBD 2, PSA 62.32, QED 0.6
Compound (SMILES): COc1ccc(OCCc2ccc[n+]([O-])c2)c2ccccc12
InChIKey: XCFGWFOWNCXBRL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 295.34, ALogP 3.1, HBA 3, HBD 0, PSA 45.4, QED 0.54
Compound (SMILES): C=CC(=O)NCc1cc(C(F)(F)F)ccc1N1CCN(C)CC1
InChIKey: IHMNHCKSGIIMJX-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 327.35, ALogP 2.26, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1ccccc1Cl
InChIKey: YYFDXNFZFADDJN-QZIGDIDDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 582.53, ALogP 6.56, HBA 5, HBD 4, PSA 99.69, QED 0.26
Compound (SMILES): CCN(C[C@H]1O[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1ccc(OC)c(C#N)c1
InChIKey: UBFNQXASZXCUFE-QTQZEZTPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV 2 nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 503.54, ALogP 0.08, HBA 12, HBD 3, PSA 175.72, QED 0.38
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)C(C)(C)CC(=O)N3)n1
InChIKey: XMDPMWOIFLZLCB-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 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 422.46, ALogP 3.93, HBA 6, HBD 2, PSA 101.8, QED 0.66
Compound (SMILES): C=CCCC(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC(=O)CCC=C)c3)nn2)s1
InChIKey: XAHGJAYPGNVSLK-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 548.67, ALogP 4.85, HBA 9, HBD 2, PSA 136.06, QED 0.11
Compound (SMILES): CCOc1cncc(-c2ccc(CNC3(c4ccnc(NS(=O)(=O)C5CC5)n4)CC3)c(F)c2)n1
InChIKey: RFCJFODFQLBXBA-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 484.56, ALogP 3.15, HBA 8, HBD 2, PSA 118.99, QED 0.45
Compound (SMILES): N#Cc1ccc(NC(=O)c2cc(C=O)n3c2CCCC3)c2cc(O)ccc12
InChIKey: BXKKQOBMSRNNSV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His/SUMO-tagged SARS-CoV-2 NSP14 expressed in Escherichia coli Rosetta 2 (DE3) PlysS cells using 5'GpppACCCCCCCCC-Biotin 3' and 3H-SAM as substrates incubated for 30 mins by TopCount scintillation proximity assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.39, ALogP 3.62, HBA 5, HBD 2, PSA 95.12, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(CNCC(O)CNC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: GNMVSYOKROHOMO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 430.59, ALogP 4.38, HBA 3, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nc(C(C)(C)C)sc2C3)c2[nH]ccc2c1Cl
InChIKey: KNRBGRDTTHRNFM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of full length human recombinant ACC1 expressed in baculovirus infected Sf9 cells incubated for 18 hrs in presence of ATP by envision fluorescence reader analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 486.04, ALogP 5.64, HBA 5, HBD 1, PSA 75.29, QED 0.51
Compound (SMILES): N#Cc1ccc(CC(c2cccc3[nH]ccc23)n2ccnn2)cc1
InChIKey: RIGHSXXQAUNCOB-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 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 313.36, ALogP 3.46, HBA 4, HBD 1, PSA 70.29, QED 0.63
Compound (SMILES): C=CCCOc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)CCC=C)nn3)s2)c1
InChIKey: OQWUQCPTGZHYML-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 520.66, ALogP 4.93, HBA 8, HBD 2, PSA 118.99, QED 0.2
Compound (SMILES): CNc1ccc2c(OC)cc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc2n1
InChIKey: KSNSQBRZIXKYRK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of full length human recombinant ACC1 expressed in baculovirus infected Sf9 cells incubated for 18 hrs in presence of ATP by envision fluorescence reader analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 492.65, ALogP 5.09, HBA 7, HBD 1, PSA 84.42, QED 0.55
Compound (SMILES): Cc1cc2c(Nc3ccc(S(=O)(=O)C4CCCC4)cc3)ncnc2s1
InChIKey: CDQDAKJAHMXKDE-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 4.46, HBA 6, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: HPTVZCOLBBFDMI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 616.04, ALogP 7.61, HBA 7, HBD 2, PSA 97.84, QED 0.18
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3cc(Cl)ccc3n2C1c1cocn1
InChIKey: NNVBWAVPOXJKEF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 358.79, ALogP 3.53, HBA 7, HBD 1, PSA 82.18, QED 0.72
Compound (SMILES): Cc1noc(-c2ccc(S(=O)(=O)N3CCN(C[C@H](C)Nc4ncnc5c(C(F)(F)F)cccc45)CC3)s2)c1C
InChIKey: YICUWFHDEOQRIL-HNNXBMFYSA-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 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 580.66, ALogP 4.79, HBA 9, HBD 1, PSA 104.46, QED 0.33
Compound (SMILES): COc1cc([C@@H](C)C(=O)N2CC[C@@]3(COc4cc(-c5nc(C(F)F)n(C)n5)c(C)nc4N3)C2)c(F)cn1
InChIKey: IPDWVMVMNRYMCN-YYUOZPCZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R in CHO cells measured for 24 hrs in presence of alpha-MSH
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 517.51, ALogP 3.24, HBA 9, HBD 1, PSA 107.29, QED 0.55
Compound (SMILES): C=CC(C)(C)C(OC(=O)c1ccncc1)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
InChIKey: JAVUXSZRXGSADD-CTVDDJEBSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as increase in IP-1 accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 277.33 nM (pChEMBL 6.559999942779541)
Descriptors: MW 451.48, ALogP 4.14, HBA 9, HBD 2, PSA 122.83, QED 0.28
Compound (SMILES): COc1cc(CCN(C)C)c2c(c1OC)SC(CCNC(=N)N)(C1=NCCc3cc(O)c(O)cc31)S2.O=C(O)C(F)(F)F
InChIKey: GSDRZZIOEMEWGG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to alpha2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 531.7, ALogP 3.03, HBA 9, HBD 5, PSA 136.42, QED 0.19
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4cccc5c4CCCC5)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: WECBCIAAFCZAPM-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 565.63, ALogP 4.28, HBA 9, HBD 2, PSA 137.49, QED 0.34
Compound (SMILES): C=CCCCOc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)CC=C)nn3)s2)c1
InChIKey: ZPUSLCFBXSLSAB-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 520.66, ALogP 4.93, HBA 8, HBD 2, PSA 118.99, QED 0.2
Compound (SMILES): CCc1ccc(-c2cc(/C=C/C(=O)O)cc(C(=O)NCc3ccc(C)cc3)c2)cc1
InChIKey: XIYQMMKQAFYSHG-JLHYYAGUSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.49, ALogP 5.25, HBA 2, HBD 2, PSA 66.4, QED 0.53
Compound (SMILES): COCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2ccnc2)cc1=O
InChIKey: HEMONLHVVQNSEO-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 547.02, ALogP 4.47, HBA 9, HBD 1, PSA 105.2, QED 0.29
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC(C)(F)F)s1
InChIKey: QPFUNPHMTHBNHW-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 455.87, ALogP 4.25, HBA 8, HBD 1, PSA 99.12, QED 0.53
Compound (SMILES): CCN(CC)c1ccc(-c2nn3ccncc3c2Cc2coc(C)n2)cn1
InChIKey: HOMDUDFJLFCZOJ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc in human Daudi cells assessed as decrease in c-Myc protein expression level incubated for 24 hrs by HTRF assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.44, ALogP 3.52, HBA 7, HBD 0, PSA 72.35, QED 0.52
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(C(F)(F)F)cc1
InChIKey: UXINBEIPAXYDLI-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 488.5, ALogP 3.58, HBA 8, HBD 1, PSA 89.98, QED 0.41
Compound (SMILES): O=C1C(COCc2cc(O)cc(Cl)c2O)=C[C@@H](O)[C@@H](O)[C@@H]1Cl
InChIKey: IDKVGDWBXBDEBC-JTNHKYCSSA-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 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 349.17, ALogP 1.11, HBA 6, HBD 4, PSA 107.22, QED 0.48
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(S(N)(=O)=O)cc4)cc23)c1
InChIKey: HNJOCLQAHHIZPS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 407.5, ALogP 3.22, HBA 5, HBD 2, PSA 104.97, QED 0.53
Compound (SMILES): CCC(=O)c1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: APKFBEHFIOOIKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Induction of ubiquitin proteasomal system dependent BLK degradation in human Ramos cells measured after 12 hrs by Western blot analysis
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 547.54, ALogP 6.64, HBA 6, HBD 3, PSA 113.08, QED 0.21
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(-n3c(C)nc4c(cnn4-c4ccccc4)c3=O)cc2)cc1
InChIKey: PWSQYPINOXAWCK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 45 mins by Kinase-Glo Max assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 435.49, ALogP 4.44, HBA 6, HBD 1, PSA 81.81, QED 0.45
Compound (SMILES): COc1cccc2oc(-c3ccccc3F)cc(=O)c12
InChIKey: WGMHWGHYOSOEPZ-UHFFFAOYSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residues) expressed in Escherichia coli BL21 DE3 using 5'-IRD700-GCAGGTCGACTCCAAAG-3' primer/ 5'-TCGGTACCGGGTTAGCCTTTGGAGTCGACCTGC-3' template as DNA substrate incubated for 60 mins in presence of Mg2+ by bromophenol blue staining based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.26, ALogP 3.61, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): CC(C)(C)OC[C@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: UKWWUFBDIVBOBD-LOHYDARVSA-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 420.54, ALogP 4.27, HBA 6, HBD 2, PSA 75.61, QED 0.6
Compound (SMILES): Cc1cc(/C=N/O)c(O)c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: ALUSQOVFJVQNKF-UDWIEESQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to DFP-inhibited human erythrocyte AChE assessed as dissociation constant preincubated with DFP for 15 mins followed by compound and acetylthiocholine addition and measured every 5 to 10 mins for 120 mins by DTNB based Ellman's method
Measurement: Kd = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.41, ALogP 2.74, HBA 7, HBD 2, PSA 102.44, QED 0.36
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNCCN)cc1
InChIKey: HHCSUZSKZYYKIW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.58, ALogP 3.67, HBA 7, HBD 3, PSA 94.78, QED 0.37
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C
InChIKey: QKYQRILAIZUWAI-IVLDPLOPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from GHSR1a in HEK293 cells by competitive binding assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 2481.85
Compound (SMILES): Cc1c(-c2nnc(Nc3cccc(CN4CC[C@@H](O)C4)c3)o2)cccc1-c1cccc(-c2nnc(Nc3cccc(CN4CC[C@@H](O)C4)c3)o2)c1C
InChIKey: NWBHCPKGGDANPV-ROJLCIKYSA-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 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 698.83, ALogP 6.69, HBA 12, HBD 4, PSA 148.84, QED 0.11
Compound (SMILES): COCCN(c1ccc(F)cc1)[C@@H]1CCCC[C@]1(O)C(F)(F)F
InChIKey: QMNDHOHVKPZQCS-HUUCEWRRSA-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 335.34, ALogP 3.51, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): C[C@@H](Nc1ccc(-c2ccc3oc(=O)n(C)c3c2)cn1)c1ccc(F)cc1
InChIKey: BJIPLRNVHZJDQO-CYBMUJFWSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 363.39, ALogP 4.51, HBA 5, HBD 1, PSA 60.06, QED 0.58
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)NO)cc(OC)c2n1CCCNC(=O)OCc1ccccc1
InChIKey: GIQWZLDVTXOONF-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 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 549.59, ALogP 3.26, HBA 10, HBD 4, PSA 161.63, QED 0.13
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)Nc1ccc2c(c1)CCN2Cc1ccc(C(=O)O)cc1
InChIKey: GQDXUUPPUVENDK-XMURTRJZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.59, ALogP 5.29, HBA 3, HBD 3, PSA 81.67, QED 0.55
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@]3(CCCO3)CC2)s1
InChIKey: QSEUFBIFHKKWEZ-RWXRFDSASA-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 516.02, ALogP 5.09, HBA 9, HBD 1, PSA 108.35, QED 0.45
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccnnc3)nn2)c(C(=O)O)cc1OC
InChIKey: VLPMXLJNNVHRBW-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 = 21330 nM (pChEMBL 4.670000076293945)
Descriptors: MW 381.35, ALogP 1.9, HBA 8, HBD 2, PSA 136.42, QED 0.66
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4=CC5(CCN(C(C)C)CC5)C4)cc3OC)c12
InChIKey: XPVSJDHDRXMYNB-QFIPXVFZSA-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 534.71, ALogP 4.1, HBA 10, HBD 3, PSA 127.24, QED 0.33
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])O[C@@H]1C(C)(C)[C@@H]2CC[C@@]1(C)C2.[Na+]
InChIKey: LDMRGIYMIDBUNG-OZWXPUTRSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 472.54, ALogP 7.01, HBA 5, HBD 1, PSA 64.99, QED 0.47
Compound (SMILES): COc1cc(Cl)ccc1C(=O)Nc1cnc2[nH]cc(-c3cccnc3)c2c1
InChIKey: DVPXOOJKYAVKSZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 378.82, ALogP 4.54, HBA 4, HBD 2, PSA 79.9, QED 0.55
Compound (SMILES): COc1ccc2[nH]cc(-c3nnc(N)nc3-c3cn(C)c4ncc(Br)cc34)c2c1
InChIKey: GLYKHSDGYVKDPV-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.3, ALogP 3.93, HBA 7, HBD 2, PSA 107.53, QED 0.43
Compound (SMILES): Cc1nc[nH]c1/C=C1\C(=O)Nc2ccc(NCc3cc(F)cc(F)c3)cc21
InChIKey: CQUKHMMQCXGMHL-IUXPMGMMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 366.37, ALogP 4.1, HBA 3, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): Cc1csc2c(N[C@@H](C)CNC3CCC(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: VEIQWIBKRLUCJY-FHERZECASA-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 528.53, ALogP 4.99, HBA 7, HBD 3, PSA 96.01, QED 0.38
Compound (SMILES): O=C(C1CCCC1)n1[se]c2ccccc2c1=O
InChIKey: UTJXPZAEMISLMF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.21
Compound (SMILES): CC(F)(F)c1cc(CNC(=O)Nc2cccc3c2ccc(=O)n3CCO)n(-c2cccc(Cl)c2)n1
InChIKey: FQJNSNHPEQOUSM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 2.93 nM (pChEMBL 8.529999732971191)
Descriptors: MW 501.92, ALogP 4.27, HBA 6, HBD 3, PSA 101.18, QED 0.35
Compound (SMILES): Cc1ccncc1-c1cc(N)c2cnc(Nc3cnn(C4CC4)c3)nc2c1
InChIKey: KECDAAQRUZGFPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 357.42, ALogP 3.86, HBA 7, HBD 2, PSA 94.54, QED 0.54
Compound (SMILES): CSc1cc(C(N)=O)cc(-c2ccc3c(cnn3C)c2)c1
InChIKey: ONSPWCCIHGBSFS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.38, ALogP 3.06, HBA 4, HBD 1, PSA 60.91, QED 0.76
Compound (SMILES): Cc1cc(-c2ccc3c(c2)n(Cc2ccccc2)c(=O)n3CC(C)C)cn(C)c1=O
InChIKey: LILYZXQIVAQDBT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Biotin-tagged [Lys(5,8,12,16)Ac]H4(1 to 21) peptide from GST-tagged BRD4-BD1 (unknown origin) incubated for 3 hrs by HTRF based TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 401.51, ALogP 4.18, HBA 5, HBD 0, PSA 48.93, QED 0.5
Compound (SMILES): CC(C)c1c(C#N)c(=O)n(Cc2ccccc2)c2cc(NC(C)c3ccccn3)ccc12
InChIKey: VRHNYOFYICJGTH-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 422.53, ALogP 5.61, HBA 5, HBD 1, PSA 70.71, QED 0.44
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JIOJAFYFPXXEPX-NNNMOVKDSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 3282.74
Compound (SMILES): CS(=O)(=O)NC(=O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIKey: KTUYNSMTDJNKJR-NJDMILDMSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at EP4 (unknown origin) assessed as increase in calcium flux
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 436.57, ALogP 2.16, HBA 5, HBD 2, PSA 103.78, QED 0.39
Compound (SMILES): CS(=O)(=O)N1Cc2ccc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)cc2C1
InChIKey: GJNVRRLYQDPTMH-UHFFFAOYSA-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 incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 30.12 nM (pChEMBL 7.519999980926514)
Descriptors: MW 430.46, ALogP 2.27, HBA 7, HBD 3, PSA 113.24, QED 0.58