lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)n1cc(C#N)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc21
InChIKey: PCFPCZOMFFOPQB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 2.43, HBA 5, HBD 2, PSA 103.57, QED 0.77
Compound (SMILES): O=C(COc1ccc(CNCCc2c[nH]c3ccccc23)c(F)c1)NO
InChIKey: XKIAQVQAMMVHRV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 357.39, ALogP 2.52, HBA 4, HBD 4, PSA 86.38, QED 0.28
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(F)c(/N=N\c4cnc5ccccc5c4)c3F)cc2C(F)(F)F)CC1
InChIKey: URVIRFMFFZIHOH-DTTHWBISSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 568.55, ALogP 6.95, HBA 6, HBD 1, PSA 73.19, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CC2(C1)CN(C(=O)C(C)C)C2)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: LSSJUNZXZYWFAQ-AOIWGVFYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 478.59, ALogP 0.98, HBA 6, HBD 3, PSA 133.91, QED 0.4
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(CCCF)c2=O)CC1
InChIKey: HFVJPUISFOQVMX-RHNCMZPLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in CHO cells membrane incubated for 90 mins
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 411.48, ALogP 4.32, HBA 5, HBD 1, PSA 77.13, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc2ncccc2c1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c(=O)n2CC
InChIKey: SRLZNASKQAPYDX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 590.47, ALogP 6.82, HBA 8, HBD 2, PSA 107.37, QED 0.19
Compound (SMILES): COc1ccc(-c2cn([C@H]3CC[C@@H](NS(=O)(=O)C(F)(F)F)CC3)c3ncnc(N)c23)cc1
InChIKey: JOIBREKTSIJEFY-OKILXGFUSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 469.49, ALogP 3.61, HBA 7, HBD 2, PSA 112.13, QED 0.59
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=CCC(NCc2ccc(OCC(=O)NO)cc2F)CC1
InChIKey: JWLYQKTWAMWCIV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 423.49, ALogP 4.23, HBA 4, HBD 4, PSA 86.38, QED 0.34
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2ccncc2)(c2ccc(Cl)cc2F)[C@H]1c1ccccc1Cl
InChIKey: FCCQEEGRHPSPOG-DQGIEBHESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 693.65, ALogP 7.46, HBA 6, HBD 4, PSA 112.58, QED 0.13
Compound (SMILES): C=CC(=O)N1CCN2c3ncnc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)c(c34)OC[C@H]2C1
InChIKey: HRCJTOKNGFIMKE-CQSZACIVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of C-terminal Avi and 6His-tagged human KRAS 2B G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of SOS mediated nucleotide exchange preincubated for 4 hrs followed by SOS1 addition by HTRF assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 460.93, ALogP 3.73, HBA 6, HBD 1, PSA 87.24, QED 0.46
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1-c1ccccc1Cl
InChIKey: AEKKRCRGSWYVDB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 447.97, ALogP 5.14, HBA 4, HBD 2, PSA 68.02, QED 0.42
Compound (SMILES): Nc1ncc(-c2cn(CCCCCCCC(=O)NO)c(=O)c(N3CCOCC3)n2)cn1
InChIKey: ARNWAZWTNBJSJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by mobility shift assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 431.5, ALogP 0.97, HBA 10, HBD 3, PSA 148.49, QED 0.28
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OCCO5)n3)nc2)CC1
InChIKey: AXNAPVYCQOKPOV-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 478.53, ALogP 3.36, HBA 8, HBD 1, PSA 92.71, QED 0.6
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccccc3F)nc3[nH]ncc23)n[nH]1
InChIKey: ZNXHSLJBVPFPJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 338.35, ALogP 2.88, HBA 6, HBD 4, PSA 107.2, QED 0.45
Compound (SMILES): CCCN(CCCCC1C(=O)CC2(CCCC2)CC1=O)[C@H]1CCc2cccc(OC)c2C1
InChIKey: BRXZKLAYAVMIIP-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 439.64, ALogP 5.54, HBA 4, HBD 0, PSA 46.61, QED 0.37
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1ccccc1N3
InChIKey: LBFPWKBEHKHVHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.38, ALogP 3.17, HBA 7, HBD 1, PSA 74.73, QED 0.72
Compound (SMILES): CC(C)(C)N1C[C@@H](C(=O)Nc2nccn2Cc2ccccc2-c2ccccc2)[C@H](c2ccc(F)cc2F)C1
InChIKey: RDPNKIRGEZASMY-RRPNLBNLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R assessed as increase in alpha-MSH induced cAMP level
Measurement: EC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 514.62, ALogP 6.33, HBA 4, HBD 1, PSA 50.16, QED 0.33
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OCO5)n3)nc2)CC1
InChIKey: QOTOLYJLZGPXEV-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 436.49, ALogP 3.29, HBA 8, HBD 1, PSA 75.64, QED 0.63
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2ccc(C(=O)O)cc2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: NIIUFEVRFCDQDO-FCTXCRTPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 754.66, ALogP 7.9, HBA 6, HBD 5, PSA 136.99, QED 0.1
Compound (SMILES): Cc1ccccc1NC(=O)c1cncc(-c2ccc(C(=O)N3CCNCC3)cc2)c1
InChIKey: FUOQFSWUAQLHHV-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 400.48, ALogP 3.35, HBA 4, HBD 2, PSA 74.33, QED 0.7
Compound (SMILES): C=C(C)c1ccc(OC(C)C)c(-c2cn(C)c(=O)c3[nH]c(C(=O)NCc4ccc(C(=O)NCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)cc23)c1
InChIKey: TVJXUCIJZAVROI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF assay
Measurement: IC50 = 118.6 nM (pChEMBL 6.929999828338623)
Descriptors: MW 825.92, ALogP 5.31, HBA 10, HBD 5, PSA 200.8, QED 0.07
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)c(C(C)C)c1
InChIKey: KNCHLPMJSHBPHC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) using [3H]cAMP as substrate incubated for 1 hr by PDElight HTS cAMP phosphodiesterase assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 565.76, ALogP 7.21, HBA 5, HBD 2, PSA 105.23, QED 0.22
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(F)c(O)c4)cc3c2n1C1CCN(C)CC1
InChIKey: VMCUPPLHFCZYRQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 390.46, ALogP 4.67, HBA 5, HBD 1, PSA 54.18, QED 0.54
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(C(C)C2CCN(C)C(C(F)(F)F)C2)c2ccccc12
InChIKey: DVVKUBXTOUPLCI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 518.58, ALogP 4.72, HBA 5, HBD 2, PSA 79.36, QED 0.5
Compound (SMILES): O=P(O)(O)c1nc2ccc(Cl)cc2nc1P(=O)(O)O
InChIKey: SRTUXZZAAFFWQX-UHFFFAOYSA-N
Target: Collagenase ColQ1 (SINGLE PROTEIN), Bacillus cereus
UniProt: B9J3S4
Assay: Inhibition of Bacillus cereus collagenase unit of N-terminal His6-tagged ColQ1 expressed in Escherichia coli NiCo21(DE3) cells incubated for 144 seconds by FRET based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.55, ALogP -0.11, HBA 4, HBD 4, PSA 140.84, QED 0.56
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)ccc1C(=O)N1CCN(C)CC1
InChIKey: PHENCDSAYZNXRO-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of N-terminal GST-tagged wild type human NUAK1 expressed in Escherichia coli DH5alpha incubated for 30 mins in presence of gamma-[32P]ATP by cerenkov counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471.57, ALogP 3.27, HBA 7, HBD 1, PSA 84.91, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc2nc3c(c(N4CCCCC4)c2c1)CCCC3
InChIKey: YHAGFQQXUBFFNL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42 ) (unknown origin) self aggregation measured after 3 hrs by ThT fluorescence assay
Measurement: IC50 = 1303 nM (pChEMBL 5.880000114440918)
Descriptors: MW 323.44, ALogP 4.06, HBA 3, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): Nc1ccc(N2CCSCC2)cc1Cl
InChIKey: APCULGDRYGSSHE-UHFFFAOYSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human Asparagine endopeptidase preincubated for 5 mins followed by Z-Ala-Ala-Asn-AMC substrate addition measured after 2 hrs by microplate reader
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 228.75, ALogP 2.48, HBA 3, HBD 1, PSA 29.26, QED 0.75
Compound (SMILES): CN(C(=O)Cc1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
InChIKey: YEKCDSSOZSYYJW-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 379.27, ALogP 5.07, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): Oc1cccc2c1C1=Cc3ccccc3C1=N2
InChIKey: HBZVMNVUEXEASC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in human HEK293 cells mediated mitoxantrone efflux assessed as intracellular mitoxantrone level and measured after 30 mins by FACSflow cytometry analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 219.24, ALogP 3.38, HBA 2, HBD 1, PSA 32.59, QED 0.72
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCC(F)(F)F)c(F)c2)CC1
InChIKey: WTWKYXMIQHETEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 6.86 nM (pChEMBL 8.15999984741211)
Descriptors: MW 472.46, ALogP 4.11, HBA 4, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): C=CC(=O)NCCCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: DLZSPQLCQFUAJO-MHZLTWQESA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 88800 nM (pChEMBL 4.050000190734863)
Descriptors: MW 562.69, ALogP 2.94, HBA 5, HBD 2, PSA 115.89, QED 0.28
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1cccc(Cl)c1Cl)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: NYJMFXNKMXYMCE-MHZLTWQESA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 609.55, ALogP 4.63, HBA 4, HBD 2, PSA 98.82, QED 0.24
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)c2cnn(-c4ccc(Cl)cc4)c2)CCCC3)c1
InChIKey: QPGHMEFZZNASRS-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 718.32, ALogP 7.26, HBA 8, HBD 2, PSA 124.84, QED 0.12
Compound (SMILES): Cc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5cccc(F)c5)CC4)cnn3c2C)cc1
InChIKey: NCBCONYKQSZFTJ-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 457.55, ALogP 4.35, HBA 5, HBD 0, PSA 53.74, QED 0.46
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1Cc1cn(Cc2ccc(F)cc2)nn1
InChIKey: LBFLQDGYVVOVEZ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 1975 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.3, ALogP 1.93, HBA 7, HBD 0, PSA 91.67, QED 0.53
Compound (SMILES): Cn1cncc1Cc1cc(=O)n2nc(Nc3c4c(cc5c3CCC5)CCC4)nc2[nH]1
InChIKey: SPXYTUOPATVEKS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.47, ALogP 2.46, HBA 7, HBD 2, PSA 92.9, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(/C=C(/CNC2CCN(Cc3ccccc3)C2)COc2cccc3ccccc23)cc1
InChIKey: WCSCAJOENTXFBE-XHPQRKPJSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells assessed as reduction in alphabeta-MeATP-induced intracellular Ca2+ influx pretreated with compound followed by alphabeta-MeATP addition and measured by Fluo-4 dye fluorescence analysis
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 507.63, ALogP 5.29, HBA 5, HBD 3, PSA 73.83, QED 0.2
Compound (SMILES): Cc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1-c1cccc(C(N)=O)c1
InChIKey: OXHAWERSRDFGFT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 368.44, ALogP 4.52, HBA 3, HBD 2, PSA 84.66, QED 0.56
Compound (SMILES): C[C@H](CCC(=O)N1CCC(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RKIWMILRTHCCOJ-FIMFMLCFSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of rat ATX lysoPLD activity using LPC as substrate assessed as reduction in choline release measured after 60 mins by HVA fluorescence based analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 677.78
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: ZVRMYEBTTBZSJJ-PRKMUNIXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 960.15, ALogP -0.52, HBA 12, HBD 9, PSA 335.46, QED 0.05
Compound (SMILES): CCN1C(=O)COc2c(CN3CCOC[C@H]3C)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: WMUYOUUBRWWBTA-MRXNPFEDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 525.56, ALogP 4.14, HBA 8, HBD 1, PSA 89.05, QED 0.49
Compound (SMILES): N#Cc1cn(C2CCCC2)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc12
InChIKey: HEIJDJYVMJOKPR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 347.38, ALogP 2.96, HBA 5, HBD 2, PSA 103.57, QED 0.76
Compound (SMILES): O=C(Cc1ccn(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1)Nc1ccc(F)cc1
InChIKey: OZYRVQIUOVJZBA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 408.31, ALogP 4.12, HBA 5, HBD 1, PSA 90.06, QED 0.39
Compound (SMILES): COC(=O)Nc1ccc(-c2cnc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])[nH]2)cc1
InChIKey: NZDKUHZJPGPZIX-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa assessed as inhibition constant using 5FAM-Lys.Leu-Thr-Arg-Ala-Glu-Thr-Val-Lys(5Tamra)-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 557.01, ALogP 5.12, HBA 8, HBD 2, PSA 137.55, QED 0.2
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(c2ccnn2C)CCN31
InChIKey: QJJIBGHIKCZGQE-AEFFLSMTSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human DLD-1 cells assessed as reduction in ERK phosphorylation incubated for 1 hr by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 537.59, ALogP 5.4, HBA 8, HBD 1, PSA 71.34, QED 0.37
Compound (SMILES): COc1cc(S)c(/N=N/c2ccc(C#N)c(C#N)c2)cc1OC
InChIKey: VDQVKUIRVGKTKH-FMQUCBEESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A assessed as inhibition of H2O2 production using p-tyramine as substrate
Measurement: IC50 = 55620 nM (pChEMBL 4.25)
Descriptors: MW 324.37, ALogP 4.15, HBA 7, HBD 1, PSA 90.76, QED 0.68
Compound (SMILES): Cc1ccc(C2=NN(c3ccccn3)C(=O)C2)cc1
InChIKey: KYBHSZRHNIUMON-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay
Measurement: Kd = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 251.29, ALogP 2.53, HBA 3, HBD 0, PSA 45.56, QED 0.82
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSC3=C(SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2)C(=O)NC3=O
InChIKey: KXWAHHUIDLURNT-KHKKPXNASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 2150.45
Compound (SMILES): CC(C)c1nn(C)c2c(NCc3ccccc3)nncc12
InChIKey: RTXJIGVSRMLIKP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human wild type A1R expressed in CHO-K1 cells assessed as inhibition of forskolin/ NECA-stimulated cAMP accumulation by measuring NECA-mediated cAMP stimulation at 1 uM incubated with NECA for 30 mins by LANCE cAMP detection assay
Measurement: EC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 281.36, ALogP 3.1, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CC(C)=CC(=O)Nc1nc2c([nH]1)C(C)c1[nH]c(NC(=O)c3ccccc3)nc1CC2
InChIKey: FGULWWOROLZDAM-UHFFFAOYSA-N
Target: PAX3/FOXO1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of PAX3-FOXO1 driven transcriptional activity in human Rh4 cells transfected with ALK-Luc construct incubated for 24 hrs by luciferase assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 404.47, ALogP 3.54, HBA 4, HBD 4, PSA 115.56, QED 0.5
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CF)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: FFAHBYZNEUEUEX-VJGNERBWSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of basal state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr by ADP-GLO Max Assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 516.44, ALogP 7.43, HBA 3, HBD 1, PSA 49.77, QED 0.34
Compound (SMILES): Brc1ccc(-c2nccc3c2[nH]c2ccccc23)cc1
InChIKey: NJFUWCMQHQBDOP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 1 hr by absorbance based microplate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.19, ALogP 5.15, HBA 1, HBD 1, PSA 28.68, QED 0.52
Compound (SMILES): O=C(O)Cc1cccc(OCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: XGKJALQUHAMQNR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-fused human PPARalpha expressed in CHO cells co expressing pG5-Luc reporter
Measurement: EC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 430.96, ALogP 5.26, HBA 5, HBD 1, PSA 62.66, QED 0.55
Compound (SMILES): O=C(CCN1CCCCC1)Nc1n[nH]c2ncccc12
InChIKey: STOKSOGOBDVDSS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of C-terminal 6His-tagged human recombinant AChE (32 to 614 residues) expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 273.34, ALogP 1.77, HBA 4, HBD 2, PSA 73.91, QED 0.89
Compound (SMILES): CCN(CC)Cc1ccccc1NC(=O)c1cccc(NC(=O)c2cccs2)c1
InChIKey: FRJVBTKGXGSSHD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 407.54, ALogP 5.09, HBA 4, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): Cc1cc(N(C)C(=O)COc2ccc(Cl)cc2Cl)n(C2CCCCC2)n1
InChIKey: ZQGQUGXMJWGULW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 396.32, ALogP 5.05, HBA 4, HBD 0, PSA 47.36, QED 0.71
Compound (SMILES): CCN1CCN(Cc2cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc3c2OCC(=O)N3CC)CC1
InChIKey: GZHOQLMULXEMDB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 538.6, ALogP 4.06, HBA 8, HBD 1, PSA 83.06, QED 0.46
Compound (SMILES): Cl.Oc1c(Cl)cccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: HRZYLPQHKKKITC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 333.22, ALogP 4.42, HBA 2, HBD 3, PSA 48.05, QED 0.62
Compound (SMILES): Fc1ccc(CN2C[C@@H]3[C@@H](C2)OCc2c(C4CCOCC4)nnn23)cc1
InChIKey: WVOMRXYICBJJCT-SJLPKXTDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 358.42, ALogP 2.27, HBA 6, HBD 0, PSA 52.41, QED 0.84
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)NCC1COc2ccccc2O1
InChIKey: HBQISKIXXNULAI-UHFFFAOYSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of AIMP2-DX2 in human A549 cells by nanoluciferase based assay
Measurement: IC50 = 106.3 nM (pChEMBL 6.96999979019165)
Descriptors: MW 359.43, ALogP 3.85, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccoc3)C2)cc1
InChIKey: NVQOZDJQUXFRSG-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 510.39, ALogP 6.38, HBA 5, HBD 1, PSA 84.14, QED 0.44
Compound (SMILES): CN1CCN(c2cc(F)cc(Nc3nc(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c4sccc4n3)c2)CC1
InChIKey: SEMOOTBVBYYUDX-UGCQDJOBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 493.61, ALogP 3.41, HBA 8, HBD 3, PSA 99.41, QED 0.45
Compound (SMILES): Cc1cc(-c2n[nH]cc2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)ccn1
InChIKey: LPAWSFKXOLPTPM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 77.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 390.47, ALogP 3.76, HBA 4, HBD 2, PSA 101.73, QED 0.55
Compound (SMILES): O=C1CCCC[C@H]1[C@@H](Nc1ccccc1)c1c(Cl)cccc1Cl
InChIKey: SVTUHLGFKFJWQM-AUUYWEPGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 11.42 nM (pChEMBL 7.940000057220459)
Descriptors: MW 348.27, ALogP 5.91, HBA 2, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)n4)cc3Cl)CC2)CC1
InChIKey: APDFRGIBBFMHRS-MOUTVQLLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 1517 nM (pChEMBL 5.820000171661377)
Descriptors: MW 565.5, ALogP 2.65, HBA 10, HBD 2, PSA 95.45, QED 0.54
Compound (SMILES): CN(C)c1cccc([C@]2(C)O[C@H]3CO[C@@H]4N3[C@H]2O[C@@]4(C)c2cccc(N(C)C)c2)c1
InChIKey: RCFLTVBXTXMLIM-LSBAASHUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 3.32, HBA 6, HBD 0, PSA 37.41, QED 0.77
Compound (SMILES): NC1=NC(=O)/C(=C\c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)S1
InChIKey: VCKGGZXYDWORFB-NTEUORMPSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) measured by spectrophotometric analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 369.36, ALogP 2.74, HBA 7, HBD 1, PSA 124.89, QED 0.29
Compound (SMILES): CCOc1ccc(F)cc1NC(=O)c1cc(Cl)ccc1NS(=O)(=O)C1CC1
InChIKey: LSIFCGHQKQTKCV-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 412.87, ALogP 4.03, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): Cl.O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2/C1=N\OCCC(=O)N1CCNCC1
InChIKey: BEIYISFOWXNDHI-RNYQJTIOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 435.46, ALogP 2.16, HBA 6, HBD 3, PSA 95.06, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3cc(-c4c(C)nc(SC)n4C)ccn3)cc2)c1
InChIKey: DPQFXORGMUHXNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 498.61, ALogP 5.63, HBA 7, HBD 3, PSA 100.94, QED 0.21
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CC[C@@H](O)C3)s2)c1
InChIKey: NDXWDWBHDSNJNP-NTKDMRAZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 490.67, ALogP 4.16, HBA 6, HBD 4, PSA 76.63, QED 0.38
Compound (SMILES): Cc1c(COc2ccc(CN(C)CCCCC(=O)NO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: DVIVDEKKHMYZGF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.7, ALogP 6.8, HBA 6, HBD 2, PSA 94.82, QED 0.1
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2C[C@H](OCC(=O)O)CN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: MPVMRHSEVHBAHF-MLNVAFRMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 2152.93
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3cccnc32)cc1
InChIKey: VBPDOLGPLMMJIB-NRFANRHFSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.46, ALogP 3.41, HBA 4, HBD 2, PSA 98.12, QED 0.65
Compound (SMILES): Cc1nc2cc(NC(=O)CCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccc2n1Cc1ccc(C(=O)NO)cc1F
InChIKey: HFDHVDIXYSXIRN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal His/Flag-tagged human HDAC1 (1 to 482 residues) using Z-Lys(Ac)-AMC as substrate preincubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 769.79, ALogP 3.53, HBA 11, HBD 5, PSA 218.13, QED 0.05
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(C#N)cc(-c4cc(F)cc(C#N)c4)c3)c2=O)n[nH]c1=O
InChIKey: WNVYVRNOXWLUNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 510.41, ALogP 3.68, HBA 8, HBD 1, PSA 129.49, QED 0.41
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3c1c(OCC1CC1)cc1c3[C@@H](C(C)C)C3=C(O1)C(C)(C)C(=O)C(C)(C)C3=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: JCALNXZKXDODAB-XZOQPEGZSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 616.8, ALogP 7.66, HBA 7, HBD 0, PSA 95.97, QED 0.31
Compound (SMILES): Cl.Oc1cc(Br)ccc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIKey: AZZRDMGOVWJYKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 361.21, ALogP 4.01, HBA 2, HBD 3, PSA 48.05, QED 0.61
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSCC(=O)CSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H]2CSCC(=O)CSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VKISRTLASKFJSE-ICZGWFESSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 2232.58
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: XEAIWRMIAAXOOB-PWYWENMFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1196.5
Compound (SMILES): C=CC(=O)NCCCCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: DGEAIYOEQJYJOG-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of recombinant human TG2 expressed in Escherichia coli assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate by colorimetric assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 401.55, ALogP 2.35, HBA 3, HBD 1, PSA 69.72, QED 0.53
Compound (SMILES): C/C(=N\NC(=N)N)c1ccc(OCCCOc2ccc(/C(C)=N/NC(=N)N)cc2)cc1
InChIKey: ZYPGJZSOHLTRMR-CIOBDNPFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of soluble recombinant human furin using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate and measured by fluorescence assay
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 424.51, ALogP 1.95, HBA 6, HBD 6, PSA 166.98, QED 0.15
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(NC2CCN(c3nnc(NC(=O)CCc4cn(Cc5ccc(C(F)(F)F)cc5)nn4)s3)CC2)s1
InChIKey: MLJFKTUKLOQRCF-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 8.66 nM (pChEMBL 8.0600004196167)
Descriptors: MW 697.77, ALogP 4.88, HBA 13, HBD 3, PSA 155.74, QED 0.16
Compound (SMILES): CCc1ccc2c(c1)nc(N1CC3(COC3)C1)n2Cc1ccccc1
InChIKey: WTZVIBFLZWPASV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.44, ALogP 3.48, HBA 4, HBD 0, PSA 30.29, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)N[C@H](C(N)=O)C(C)(C)C
InChIKey: JJRWHVOXBKNTRP-GURUMXMVSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1368.69
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COCc3cn(C(c4ccc(F)c(Oc5ccccc5)c4)P(=O)([O-])[O-])nn3)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+]
InChIKey: BUYWAJJBZATCPR-TWFWRPKGSA-L
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human ST6Gal I incubated for 1 hrs in the presence of CMP-Neu5Ac as donor and LacNAc as acceptor by luminescence based CMP-Glo assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 605.47, ALogP 0.62, HBA 12, HBD 5, PSA 211.25, QED 0.16
Compound (SMILES): S=c1cc(CC2CCCCO2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: YDJJCVMHTGJPTQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 421.57, ALogP 4.62, HBA 6, HBD 2, PSA 67.24, QED 0.6
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC
InChIKey: ROJVYPXXVVCPGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 473.58, ALogP 3.78, HBA 8, HBD 1, PSA 103.45, QED 0.56
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCNC2=O
InChIKey: VWWRBLRICBRUKO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 353.35, ALogP 3.05, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc2nc3c(c(N4CCOCC4)c2c1)CCCC3
InChIKey: ODICAYAMQUQPSL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of C-terminal 6His-tagged human recombinant AChE (32 to 614 residues) expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 325.41, ALogP 2.91, HBA 4, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccccn3)cc(C)cc2-c2c(O)ccc(C)c21
InChIKey: FXUVWBUCJJAKCF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 57670 nM (pChEMBL 4.239999771118164)
Descriptors: MW 373.45, ALogP 4.94, HBA 4, HBD 1, PSA 59.42, QED 0.66
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: CNDONGXFTYKMLH-RWVXDOGGSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1256.25
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccc(Cl)cc3)C2=O)cc1
InChIKey: NIRHBZPDOKODLK-LTGZKZEYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 487.3 nM (pChEMBL 6.309999942779541)
Descriptors: MW 445.95, ALogP 5.38, HBA 3, HBD 2, PSA 75.43, QED 0.41
Compound (SMILES): Cc1c(CC[S+]([O-])CCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: PVRWUOUSDVERHE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate preincubated for 15 mins followed substrate addition and assessed as inhibition of PGE2 production after 30 mins by enzyme immuno-assay (EIA)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.58, ALogP 3.14, HBA 5, HBD 1, PSA 82.36, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: ZUQIFHLBPBLRRM-QPJJXVBHSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human recombinant GST tagged beta catenin ARD by Alphascreen assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.57, ALogP 2.36, HBA 4, HBD 2, PSA 78.67, QED 0.73
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2)CSCC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC1=O
InChIKey: JIBAUMAHVNYSFI-LEZLZINTSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 992.24, ALogP -1.41, HBA 14, HBD 13, PSA 352.23, QED 0.06
Compound (SMILES): O=C1NCCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc21
InChIKey: RONAHISFEVHOEE-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 419.46, ALogP 2.12, HBA 7, HBD 3, PSA 95.07, QED 0.6