lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Competitive inhibition of [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as magnitude of inhibition fall in presence of etomidate at 10 uM
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Competitive inhibition of [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as magnitude of inhibition fall in presence of alfaxalone at 1.1 uM
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4ccn(C5CCCC5)c4n3)cc2)CC1
InChIKey: HFCSMQAOVWXDEK-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKA alpha1/beta2/gamma1(unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 404.56, ALogP 4.82, HBA 6, HBD 1, PSA 49.22, QED 0.66
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Effect on R-mTFD-MPAB-induced [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as R-mTFD-MPAB EC50 at 10 uM
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Effect on R-mTFD-MPAB-induced [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as R-mTFD-MPAB EC50 at 100 uM
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Effect on etomidate-induced [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as etomidate EC50 at 10 uM
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Effect on etomidate-induced [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as etomidate EC50 at 100 uM
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): CCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N(CC)CCCC(=O)O)n2)ccc1C(F)(F)F
InChIKey: BTHIYGUXUNMDHD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 536.58, ALogP 5.22, HBA 6, HBD 2, PSA 112.49, QED 0.35
Compound (SMILES): O=C(O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1
InChIKey: OZIAXCVJUIJKNU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as inhibition constant incubated for 4 hrs by competitive binding assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 339.44, ALogP 3.6, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(C(F)(F)F)cc3)s2)ccc1OC(C)(C)C(=O)O
InChIKey: MSIKGCFFBOGHCF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.52, ALogP 6.07, HBA 6, HBD 1, PSA 72.31, QED 0.42
Compound (SMILES): COCCN1CN(C)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
InChIKey: RAJQZYKJIIHHAJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 422.39, ALogP 0.39, HBA 7, HBD 2, PSA 104.11, QED 0.7
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCC(C(=O)OC)CC3)cc2)ncc1Cl
InChIKey: QAGHMWZJZXZHLX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 538.01, ALogP 4.39, HBA 8, HBD 4, PSA 137.58, QED 0.33
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCc3ccccc3F)c2)s1
InChIKey: BSXZMJFPFPZNHM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 505.64, ALogP 5.26, HBA 6, HBD 2, PSA 97.39, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NC2CC3(CCN(c4ccc(C#N)c(C(F)(F)F)c4)C3)C2)cc1
InChIKey: KQMWXCOYECYNSH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wildtype androgen receptor (unknown origin) transfected in HEK293 cells co-transfected with pGL4.35 assessed as inhibition of DHT-induced activation preincubated with compound for 30 mins followed by DHT addition and measured after 24 hrs by Bright glo reagent based analysis
Measurement: IC50 = 25.06 nM (pChEMBL 7.599999904632568)
Descriptors: MW 429.44, ALogP 4.37, HBA 4, HBD 1, PSA 65.36, QED 0.78
Compound (SMILES): Cn1cc2cc(-c3nc4cnc(NCC(F)(F)F)nc4n(-c4ccc(OC(F)F)cc4)c3=O)ccc2n1
InChIKey: JTKJLNKLVZSBJV-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 517.42, ALogP 4.31, HBA 9, HBD 1, PSA 99.75, QED 0.34
Compound (SMILES): COCCN(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: UISSAJYGJSEKEK-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 464.54, ALogP 4.3, HBA 6, HBD 1, PSA 88.85, QED 0.42
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C(C)(C)C#N)c1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: YJKNEIBQEDRQST-UEXGIBASSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 551.67, ALogP 3.26, HBA 10, HBD 2, PSA 134.4, QED 0.41
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCC[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c2ccc(-c4scnc4C)cc2)(c2ccccc2)O3)c1F
InChIKey: PIJFWZZYQGGIFI-PFYXACTDSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1027.63
Compound (SMILES): O=C(O)c1ccc(OCC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cc1Cl
InChIKey: HHQBCKFUELXYER-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 535.86, ALogP 7.17, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): Cc1noc(-c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cn2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIKey: JEJUZAQKZOMXEK-MNEFBYGVSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 526.98, ALogP 5.84, HBA 7, HBD 3, PSA 143.65, QED 0.35
Compound (SMILES): CC1(C)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(CNC(=O)NCC6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: KTKHYIGPRVWPJO-JCYQZLALSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 120.8 nM (pChEMBL 6.920000076293945)
Descriptors: MW 759.04, ALogP 4.88, HBA 9, HBD 6, PSA 166.81, QED 0.2
Compound (SMILES): Cc1cccc(-c2cc(-c3cnc(C(=O)NCC(=O)O)c(O)c3)on2)c1
InChIKey: VAFKRDGIENGMGA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 1692 nM (pChEMBL 5.769999980926514)
Descriptors: MW 353.33, ALogP 2.23, HBA 6, HBD 3, PSA 125.55, QED 0.64
Compound (SMILES): NC1COCC12CCN(c1nc3ccc(Sc4ccnc5c4OC[C@@H]4CCCN54)cc3s1)CC2
InChIKey: JKYIMRROQHOAHX-BJQOMGFOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 836.7 nM (pChEMBL 6.079999923706055)
Descriptors: MW 495.67, ALogP 4.15, HBA 9, HBD 1, PSA 76.74, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N(C)CCN(C)C
InChIKey: VALPMQNEKWRIKL-QVYRIUEQSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 190.6 nM (pChEMBL 6.71999979019165)
Descriptors: MW 594.76, ALogP 5.22, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): C[C@]1(c2cccc(Cl)c2F)CN(c2ccc([C@@H]3COCCN3)cn2)C(=O)c2cnc(NC3CN(C(=O)c4cccnn4)C3)c(F)c21
InChIKey: YQELOKZFSMUZRL-NRUKRWIHSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGI9
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 647.09, ALogP 3.76, HBA 9, HBD 2, PSA 125.47, QED 0.32
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCNc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)(c2ccccc2)O3)c1F
InChIKey: YCOUSDBDOLTPIJ-UKRJZDBDSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 770.21, ALogP 4.2, HBA 10, HBD 4, PSA 178.39, QED 0.11
Compound (SMILES): Cc1cc(F)c(-c2ccn3nc(N)nc3c2)cc1C(=O)NCCC(O)c1ccc(C(F)(F)F)cc1
InChIKey: MRYPBXQDXGBARZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human HT29-L23 cells assessed as decrease in MLKL phosphorylation preincubated for 30 mins followed by TNF-alpha/SMAC mimetic/Z-VAD addition measured after 6 hrs fluorescence based analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.46, ALogP 4.3, HBA 6, HBD 3, PSA 105.54, QED 0.35
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cccc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: YWBFDGJTVOFJAK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.46, ALogP 4.58, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CC(=O)N1CCC(CNc2nc3cc(OCC4CCN(C(C)=O)CC4)cc(F)c3c(=O)[nH]2)CC1
InChIKey: CBUSJHSBUCJHSN-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 473.55, ALogP 2.37, HBA 6, HBD 2, PSA 107.63, QED 0.67
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)n4cncn4)cc3)CC2)c1
InChIKey: GAMCFQMOSJOFSQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 427.49, ALogP 1.49, HBA 8, HBD 0, PSA 97.63, QED 0.61
Compound (SMILES): CC(C)CCn1ccc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)c1
InChIKey: UMWFVGAZJNWABF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 381.43, ALogP 2.23, HBA 5, HBD 2, PSA 91.64, QED 0.83
Compound (SMILES): CCn1cc(-n2c(C)c(NC(=O)Nc3ccc(F)c(C(=O)O)c3)c3cc(OC)ccc32)cn1
InChIKey: KVOSPZFDMVARBG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 451.46, ALogP 4.65, HBA 6, HBD 3, PSA 110.41, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc3cc(OCCCCCC(=O)NO)ccc3n2)cc1
InChIKey: PNOJELYFZBJMEM-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human Topo II-alpha-mediated decatenation of kDNA incubated for 30 mins
Measurement: IC50 = 67760 nM (pChEMBL 4.170000076293945)
Descriptors: MW 380.44, ALogP 4.36, HBA 5, HBD 2, PSA 80.68, QED 0.33
Compound (SMILES): Cc1nc2ccc(CN3C[C@H](C)CN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1
InChIKey: JYRBXZIDSLBFTL-AWEZNQCLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 452.97, ALogP 4.35, HBA 7, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): Cl.Nc1ncc2cc1C(=O)N([C@H]1CC[C@@H](N)CC1)CCCCCN1/C(=N/S2(=O)=O)Sc2c(Cl)ccc(O)c21
InChIKey: ZYGTWZVNXUBNME-DSLWOYSOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GMPPNP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 565.12, ALogP 3.58, HBA 9, HBD 3, PSA 155.21, QED 0.47
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCON4CCN(C)CC4)c(OC)cc23)c(F)cc1Cl
InChIKey: IMRRRMOSAKYKTM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type BCR-ABL1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 515.97, ALogP 4.22, HBA 9, HBD 1, PSA 92.11, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1cc(Cl)cc(NC(=O)c2cc(-c3c(F)cccc3F)cs2)c1
InChIKey: SODRTJBHGVEHSD-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 442.9, ALogP 4.97, HBA 4, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): COc1nc(O)c(C(=O)[C@@H](C)C[C@H](C)[C@H](C)Cl)c(O)c1OC
InChIKey: LDPADGWFJFHTLH-CIUDSAMLSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 331.8, ALogP 2.98, HBA 6, HBD 2, PSA 88.88, QED 0.59
Compound (SMILES): CCNC(=O)N1CCC2(CC1)C(=O)N(Cc1ccc(C(=O)NO)cc1F)CN2c1ccccc1
InChIKey: NFKPWCASWRPWKO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 469.52, ALogP 2.32, HBA 5, HBD 3, PSA 105.22, QED 0.46
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1)c1cccnc1
InChIKey: YCXVSKFHPXXISA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by fluorescence based microtiter plate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.99, ALogP 5.12, HBA 4, HBD 1, PSA 79.37, QED 0.52
Compound (SMILES): C=C1CC(C)(C)[C@@H](/C=C\[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](OS(=O)(=O)[O-])[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1CC(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+]
InChIKey: VDLDXYJEDMPPHW-ONLPOEEUSA-J
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: Inhibition of UBE2N (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1153.55
Compound (SMILES): COCCCNC(=O)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: VCNNWMWTWXMZMF-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin)
Measurement: Kd = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 471.96, ALogP 5.03, HBA 4, HBD 3, PSA 78.79, QED 0.36
Compound (SMILES): COc1cc(F)ccc1Oc1ncccc1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIKey: RALRGLYDBSDJEK-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.43, ALogP 3.68, HBA 6, HBD 1, PSA 94.59, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: MNIHSLZUINYTQE-IEEUGTCFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 2.77, HBA 3, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): CCC[C@@H](C)OC(=O)Nc1c(C)noc1-c1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c(C)n1
InChIKey: KJQYPFYAPNWBDJ-COXVUDFISA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.54, ALogP 4.92, HBA 7, HBD 3, PSA 143.65, QED 0.49
Compound (SMILES): Nc1ccc(CC(=O)NCc2ccc(-c3c[nH]c(N)n3)cc2)cn1
InChIKey: ARVLSOMVLHNCKR-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 322.37, ALogP 1.49, HBA 5, HBD 4, PSA 122.71, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: XXTYTKJUDCNBBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 573.67, ALogP 2.06, HBA 7, HBD 3, PSA 137.97, QED 0.36
Compound (SMILES): CC1=C(CC(=O)N2CCCC(N)C2)C(c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: RSYUFRYCJYUAHU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 364.4, ALogP 1.93, HBA 3, HBD 3, PSA 87.46, QED 0.77
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CN2CCOCC2)ns1
InChIKey: WOGAVKOQNHDXFD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.46, ALogP 4.21, HBA 7, HBD 1, PSA 80.49, QED 0.62
Compound (SMILES): CCc1cccc(-n2ccc(CN3CCCN3C(=O)c3cc(C)ccc3-n3nccn3)n2)n1
InChIKey: OZHAXYDBUUPZOG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 442.53, ALogP 2.98, HBA 8, HBD 0, PSA 84.97, QED 0.46
Compound (SMILES): Cn1c(=O)n2c3c4c(c(-c5ccc(OCCCN6CCCCC6)nc5)c(F)cc4ncc31)NCC2(C)C
InChIKey: ODDGVJISFYQSBA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin)
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 504.61, ALogP 4.5, HBA 8, HBD 1, PSA 77.21, QED 0.39
Compound (SMILES): Cc1ccc(-c2nnc(CSc3ccc(OCC(=O)O)c(C)c3)s2)cc1
InChIKey: KRETYUTYXPNWAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 386.5, ALogP 4.58, HBA 6, HBD 1, PSA 72.31, QED 0.6
Compound (SMILES): CCCn1cc(-n2cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c3c4ccccc4n(C)c(=O)c32)cn1
InChIKey: NUXGVGYACVFCIW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 128.6 nM (pChEMBL 6.889999866485596)
Descriptors: MW 504.57, ALogP 2.99, HBA 8, HBD 2, PSA 134.01, QED 0.37
Compound (SMILES): Nc1c(C(=O)Nc2ccc3ccccc3c2)cccc1-c1ccc(CN2CCOCC2)cc1
InChIKey: FDDSELKGPPGILB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 309.6 nM (pChEMBL 6.510000228881836)
Descriptors: MW 437.54, ALogP 5.17, HBA 4, HBD 2, PSA 67.59, QED 0.42
Compound (SMILES): COCn1cc(-c2cc(-c3cnn(C(F)F)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)cn1
InChIKey: LIRIQAQUTUHLJH-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 papain-like protease extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by SPR analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 552.63, ALogP 5.15, HBA 8, HBD 1, PSA 86.44, QED 0.26
Compound (SMILES): COc1cccc(-c2nc(C(=O)O)cs2)c1
InChIKey: AQWFWIIMHLYERJ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 235.26, ALogP 2.52, HBA 4, HBD 1, PSA 59.42, QED 0.89
Compound (SMILES): Clc1ccccc1Nc1ncnc2cc(-c3ccc(N4CCOCC4)nc3)ccc12
InChIKey: AWMKFSLCUKHNFG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 417.9, ALogP 4.93, HBA 6, HBD 1, PSA 63.17, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)s2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: UWJFGMYZTTXPTC-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS Cov-2 papain-like protease extracted form Escherichia coli Rosetta (DE3) using fluorogenic substrate RLRGG-AMC assessed as inhibition rate by measuring fluorescent signal incubated for 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.98, ALogP 6.61, HBA 3, HBD 2, PSA 58.2, QED 0.36
Compound (SMILES): CCOc1ccc(/C=C/c2ccc(N)cc2)cc1
InChIKey: HDFBIZGLDZNKTN-ONEGZZNKSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.32, ALogP 3.84, HBA 2, HBD 1, PSA 35.25, QED 0.65
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)N[C@H]1COCC1(F)F
InChIKey: BDCYNMOBTJPEHV-ONGXEEELSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 285.29, ALogP 1.82, HBA 3, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): Cc1ccc(-c2cccc(C(F)(F)F)c2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CCC(N)(C(F)(F)F)CC4)n3)CC2)c1
InChIKey: RFIGSNJSJDBSMQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 642.62, ALogP 5.35, HBA 7, HBD 2, PSA 114.62, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIKey: AGBGGXLIKQHMCE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 15 mins in presence of ATP
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 688.15, ALogP 6.72, HBA 7, HBD 3, PSA 102.49, QED 0.14
Compound (SMILES): C[C@@H]1[C@H](C)N(c2ccccc2)CCN1C(=O)c1ccc2ccccc2c1
InChIKey: BEHKMWRQGIUVGC-ZWKOTPCHSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.46, ALogP 4.58, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=S)NN3C(=O)c4ccccc4C34c3ccc(N(C)C)cc3[Si](C)(C)c3cc(N(C)C)ccc34)c2c1
InChIKey: JMQMIVHZHMUWBE-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Binding affinity to MPO (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 674.95
Compound (SMILES): CC(C)(O)c1ccc2c(c1)[nH]c(=O)c1ccc(-c3cccc(-n4c(=O)[nH]c5c(F)cccc5c4=O)c3)n12
InChIKey: SPTYSQODRYJPHD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 496.5, ALogP 3.81, HBA 6, HBD 3, PSA 112.36, QED 0.35
Compound (SMILES): CCOC(=O)N1CCN(Cc2nsc(NC(=O)C3=Cc4cc(Cl)ccc4OC=C3)n2)CC1
InChIKey: FSIZYKIYGRJBDK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 475.96, ALogP 3.39, HBA 8, HBD 1, PSA 96.89, QED 0.71
Compound (SMILES): CC1=C(CC(=O)N2CCCC2C#N)C(c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: NNTUKZJAUFBTSZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 360.36, ALogP 2.5, HBA 3, HBD 2, PSA 85.23, QED 0.87
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cccc(C#Cc4ccccc4)c3)n(-c3ccncc3)c2C1
InChIKey: KMISITGFADPGRX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 416.48, ALogP 4.36, HBA 4, HBD 0, PSA 51.02, QED 0.37
Compound (SMILES): N#Cc1cccc(-c2csc(NC(=O)CNC(=O)c3ccc(N)cc3)n2)c1
InChIKey: RYBBZGKJEFZFHA-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 377.43, ALogP 2.63, HBA 6, HBD 3, PSA 120.9, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc3c(NCCCN4CCOCC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: SECQDABXCCNYJH-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 426.56, ALogP 5.34, HBA 4, HBD 2, PSA 53.18, QED 0.39
Compound (SMILES): CC(C)(O)c1ccc2c(c1)[nH]c(=O)c1ccc(-c3cccc(-n4c(=O)[nH]c5c(F)cccc5c4=O)c3CO)n12
InChIKey: GLWNDHDJNZWKAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 526.52, ALogP 3.3, HBA 7, HBD 4, PSA 132.59, QED 0.28
Compound (SMILES): N#Cc1ncc(Nc2ncc(-c3ccccc3)s2)cc1N[C@@H]1CCNC1
InChIKey: RPBKZCXIOCUBEF-CQSZACIVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 4.25 nM (pChEMBL 8.369999885559082)
Descriptors: MW 362.46, ALogP 3.59, HBA 7, HBD 3, PSA 85.66, QED 0.64
Compound (SMILES): Cc1nc(Cc2ccc(-c3ccc(C(C)(C)C)cc3)nc2)nc(C(=O)NCC(=O)O)c1O
InChIKey: ZYHADOSEIYAIDB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 434.5, ALogP 3.26, HBA 6, HBD 3, PSA 125.3, QED 0.54
Compound (SMILES): CN(C(=O)OC(C)(C)C)C1CCN(c2ccc3c(cnn3C3CCC(=O)NC3=O)c2)CC1
InChIKey: DDZZFNNSKAEQHI-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.53, ALogP 2.85, HBA 7, HBD 1, PSA 96.77, QED 0.74
Compound (SMILES): C=CCN1C(=O)S/C(=C\c2ccc(N3CCN(C4CCCCC4)CC3)cc2)C1=O
InChIKey: BNANFSQXIIIHKB-FXBPSFAMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using kynuramine as substrate by fluorometric assay
Measurement: IC50 = 1728 nM (pChEMBL 5.760000228881836)
Descriptors: MW 411.57, ALogP 4.36, HBA 5, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1-c1ccsc1
InChIKey: SOGXUHCRDPCNBI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged KIT D816H mutant (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 503.59, ALogP 5.54, HBA 6, HBD 2, PSA 88.39, QED 0.24
Compound (SMILES): CCCn1cc(-n2nc(C(=O)Nc3ccc(C(=O)O)cc3)c3c2C(=O)N(c2ccccc2)CC3)cn1
InChIKey: RMMKQRGJTBAVOR-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 388.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 484.52, ALogP 3.63, HBA 7, HBD 2, PSA 122.35, QED 0.41
Compound (SMILES): O=C(c1cnc(N2CC[C@H](O)C2)s1)N1CCCCC1
InChIKey: ROKMYFDWCWFMBL-JTQLQIEISA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 281.38, ALogP 1.34, HBA 5, HBD 1, PSA 56.67, QED 0.89
Compound (SMILES): Cc1ccc(O)c(CNc2c(N)n(C)c(=O)n(C)c2=O)c1
InChIKey: DXWIIXFZDFWOBL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 4.65 nM (pChEMBL 8.329999923706055)
Descriptors: MW 290.32, ALogP 0.29, HBA 7, HBD 3, PSA 102.28, QED 0.75
Compound (SMILES): CC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(NCC4CCN(C(=O)c5ccccn5)CC4)nc3c2)CC1
InChIKey: FPVPGAVKIWTZHW-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 536.61, ALogP 3.06, HBA 7, HBD 2, PSA 120.52, QED 0.48
Compound (SMILES): Cn1c(-c2ccnc3[nH]ccc23)cc(C(N)=O)c1-c1ccc(Cl)cc1Cl
InChIKey: SKFGHECPXPZXPO-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 385.25, ALogP 4.64, HBA 3, HBD 2, PSA 76.7, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1
InChIKey: ASDFTTGIFNKEDT-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 468.41, ALogP 2.17, HBA 7, HBD 1, PSA 115.44, QED 0.61
Compound (SMILES): C[C@@H](C(=O)Nc1cccc(OC2CCN(C(=O)CN3CCC(N4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: LDFDXTNMCGLUMQ-YGKODULZSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) assessed as dissociation constant by Biolayer Interferometry assay
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 941.12, ALogP 5.98, HBA 11, HBD 2, PSA 164.8, QED 0.17
Compound (SMILES): CC1(C)CCSc2ccc(C(=O)/C=C/c3cc(C(=O)O)ccc3O)cc21
InChIKey: QKTXHOGUGIAAME-ZZXKWVIFSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 368.45, ALogP 4.76, HBA 4, HBD 2, PSA 74.6, QED 0.6
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(Cl)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: PIRNNDWBWNIVRD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 131.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 616.1, ALogP 5.37, HBA 10, HBD 3, PSA 120.95, QED 0.31
Compound (SMILES): O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1OC(=S)Nc1ccccc1)[C@H]23)OCO4
InChIKey: UGHMSGRABNAPMW-FNAHDJPLSA-N
Target: Aminopeptidase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9HZQ8
Assay: Inhibition of Pseudomonas aeruginosa aminopeptidase (PaAP) assessed as decrease in fluorescent intensity using fluorescent probe Hcy-NEO-Leu measured after 3 hrs
Measurement: IC50 = 36790 nM (pChEMBL 4.429999828338623)
Descriptors: MW 422.51, ALogP 3.17, HBA 6, HBD 2, PSA 63.19, QED 0.57
Compound (SMILES): NC(=O)CN(Cc1ccc(O)cc1)C(=O)CN(CCO)C(=O)CN[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: DLJUNFXRHJHEGQ-NRFANRHFSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 832.43, ALogP 1.93, HBA 9, HBD 6, PSA 185.89, QED 0.12
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3nc(O)c(C#N)c(-c4coc5ccccc5c4=O)n3)sc2c1
InChIKey: KVHGAEBTDZLAAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 501.55, ALogP 4.48, HBA 10, HBD 2, PSA 142, QED 0.26
Compound (SMILES): Cc1c(-c2ccnc(Nc3ccc4c(n3)N(C(C)C)[C@H](C)C(=O)N4C)n2)c(C2CC2)nn1C
InChIKey: FVKPYKDDUCXWJP-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 446.56, ALogP 3.78, HBA 8, HBD 1, PSA 92.07, QED 0.64
Compound (SMILES): COC(=O)c1cc(NC(=O)C(=O)Nc2ccccc2NC(=O)[C@H](c2ccccc2)S(=O)(=O)O)ccc1F
InChIKey: ZSUIWEMGYNQXOU-FQEVSTJZSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 529.5, ALogP 2.76, HBA 7, HBD 4, PSA 167.97, QED 0.21
Compound (SMILES): COc1ccc(-c2nc(C)c(C(=O)OCCN3CCOCC3)s2)cc1
InChIKey: JCGICGQXNBFSPN-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 362.45, ALogP 2.62, HBA 7, HBD 0, PSA 60.89, QED 0.74
Compound (SMILES): CCC(C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc(Br)cc3)CCC(=O)N12
InChIKey: XXPDBCOMEKQMAR-DXIPVMJCSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 577.52, ALogP 5.13, HBA 3, HBD 1, PSA 72.96, QED 0.44
Compound (SMILES): CC[C@@](O)(c1ccc(C(F)(F)F)c(C#N)c1)c1c2ccn(C3CC3)c(=O)c2nn1C
InChIKey: BVPJAGFPPAWGCU-HXUWFJFHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.4, ALogP 3.61, HBA 6, HBD 1, PSA 83.84, QED 0.7
Compound (SMILES): Cc1ccc(N/N=C(\C(=O)O)C(=O)C(F)(F)C(F)(F)F)cc1
InChIKey: XICXIOAGBZHTHC-UWVJOHFNSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenylacetate as substrate assessed as release of 4-nitrophenol by spectrophotometric analysis
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 324.2, ALogP 2.61, HBA 4, HBD 2, PSA 78.76, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)NNC(=O)c2oc3ccccc3c2CN2CCN(c3ccccc3)CC2)cc1
InChIKey: QJQUGFBJWYPQMZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 137.2 nM (pChEMBL 6.860000133514404)
Descriptors: MW 499.57, ALogP 4.23, HBA 6, HBD 3, PSA 99.08, QED 0.34
Compound (SMILES): Cc1oc(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1
InChIKey: KMJFGKCBUWOJDV-KQWNVCNZSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by HTRF analysis
Measurement: IC50 = 22.26 nM (pChEMBL 7.650000095367432)
Descriptors: MW 569.08, ALogP 4.26, HBA 6, HBD 1, PSA 103.17, QED 0.46
Compound (SMILES): CS(=O)(=O)NC(=O)CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: SHNGGAJBLSSMNV-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 587.17, ALogP 3.4, HBA 5, HBD 2, PSA 92.7, QED 0.51
Compound (SMILES): CCCc1ccc(CCc2cc(O)cc(OCC3OCCC(C)O3)n2)cc1
InChIKey: MEFKLGLNSYTIPY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 371.48, ALogP 4.06, HBA 5, HBD 1, PSA 60.81, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(NC(=O)Nc3ccccc3)c2-c2ccccc2)cc1
InChIKey: JOXKVYXJXOROKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 51420 nM (pChEMBL 4.289999961853027)
Descriptors: MW 433.49, ALogP 3.83, HBA 5, HBD 3, PSA 119.11, QED 0.44
Compound (SMILES): CCCCNC(=O)C(c1ccc(Cl)nc1Cl)N(CC(C)C)C(=O)Cn1cc(C(C)(O)c2ccc(F)cc2)nn1
InChIKey: DWKBNDVUYYUPJI-UHFFFAOYSA-N
Target: BAG family molecular chaperone regulator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95817
Assay: Binding affinity to full length recombinant human BAG3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 579.5, ALogP 4.52, HBA 7, HBD 2, PSA 113.24, QED 0.24
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(NCc3ccc(Br)c(F)c3)cc2o1
InChIKey: UYWSEMKPTSZFJJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 416.17, ALogP 5.33, HBA 3, HBD 1, PSA 42.24, QED 0.46