lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CC(CNS(C)(=O)=O)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: ODFUNDXDTRMGSZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.62, ALogP 3.92, HBA 5, HBD 2, PSA 79.88, QED 0.42
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3Br)nc(O)c2C#N)cc1
InChIKey: YNZJVJKWDHQACX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 595.7 nM (pChEMBL 6.21999979019165)
Descriptors: MW 534.42, ALogP 3.17, HBA 8, HBD 3, PSA 159.06, QED 0.32
Compound (SMILES): Cn1ccc(-c2cn(C)c(=O)c3cn(CC4CCN(S(C)(=O)=O)CC4)nc23)n1
InChIKey: MHHCVGRRSLMHIL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.5, ALogP 0.81, HBA 8, HBD 0, PSA 95.02, QED 0.64
Compound (SMILES): O=C1c2cc(F)ccc2[C@]2(CCN(Cc3ccc(F)cc3)C2=O)N1Cc1cc2cccnc2[nH]1
InChIKey: CPBKLDMQDYNQFU-SANMLTNESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 458.47, ALogP 4.12, HBA 3, HBD 1, PSA 69.3, QED 0.5
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1cc(NC(=O)C(C)Oc2c(C)cccc2C)cc(B(O)O)c1)C1CCCCC1
InChIKey: ABDWFXLQTRQPHB-WBPHRXDCSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 509.41
Compound (SMILES): Cn1ccc(-c2cn(C)c(=O)c3cn(CC4CCCCN(C(=O)NC5CCCCC5)C4)nc23)n1
InChIKey: RFLHRXRDSNIJDT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.6, ALogP 3.28, HBA 7, HBD 1, PSA 89.98, QED 0.64
Compound (SMILES): Cc1nc2oc3c(NCC4CCC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: OUTWIISHNXEATO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 316.79, ALogP 4.25, HBA 5, HBD 1, PSA 63.84, QED 0.78
Compound (SMILES): Cc1cc2c(cc1C)[n+](Cc1ccccc1C)cn2C(c1ccccc1)c1ccccc1.[Cl-]
InChIKey: FOHOJGNCMVCXDQ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate by Ellman's method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 417.58, ALogP 6.54, HBA 1, HBD 0, PSA 8.81, QED 0.29
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3c(c4ccccc4n3Cc3ccccc3)C2)cc1
InChIKey: AQHVWZXYVCQRRK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6xHis-tagged full-length recombinant human HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 8746 nM (pChEMBL 5.059999942779541)
Descriptors: MW 411.51, ALogP 4.37, HBA 4, HBD 2, PSA 57.5, QED 0.38
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(F)cc2)CC(c2ccc(Cl)cc2)N(c2ccc(F)cc2)C1c1ccc(Cl)cc1
InChIKey: VNIABXFLSKCNND-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BchE (unknown origin)
Measurement: IC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 579.47, ALogP 8.89, HBA 4, HBD 1, PSA 41.57, QED 0.22
Compound (SMILES): O=C(NCC(F)(F)F)c1ccc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)s1
InChIKey: OUXBHOILAQLYID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.4, ALogP 5.39, HBA 3, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): COC[C@H](Cc1ccc(C)cc1)n1c(=N)n(C(c2ccc(C)cc2)C2CC2)c2ccccc21
InChIKey: MNHJSBFJISDYKR-ALLRNTDFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 439.6, ALogP 5.97, HBA 4, HBD 1, PSA 42.94, QED 0.36
Compound (SMILES): COC(=O)c1cnc(S(C)(=O)=O)nc1N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: BDUNAZSUROMMAF-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to full length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) assessed as inhibition constant using AQT0101 as substrate in presence of ATP by microplate reader analysis
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 600.66, ALogP 3.69, HBA 13, HBD 1, PSA 168.31, QED 0.21
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1cc(NC(=O)c2cc(Cl)cc3c2OCC(=O)N3)cc(B(O)O)c1)C1CCCCC1
InChIKey: OENAFUSISDUPOV-OAQYLSRUSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 542.79
Compound (SMILES): Cc1ccc(CC(CO)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: MHGGQRXBUPJKFQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.51, ALogP 4.36, HBA 4, HBD 2, PSA 53.94, QED 0.51
Compound (SMILES): O=C(NCCCN1CCc2ccccc2C1)c1ccc(-c2ccccc2)s1
InChIKey: HDRUKPNNMMHQHY-UHFFFAOYSA-N
Target: Atypical chemokine receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00590
Assay: Agonist activity at human ACKR2 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.52, ALogP 4.59, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: OPZPVTOXVNHSNO-DVSHOQRISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 4955.5
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1cnn(C)c1)NC(=O)C2=C(C)C
InChIKey: XXMJCPJGXOKDLZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 438.51, ALogP 3.64, HBA 6, HBD 2, PSA 102.32, QED 0.59
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3cccc(CS(C)(=O)=O)c3)c2o1
InChIKey: OZPNRBXVIUPSDJ-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 507.63, ALogP 1.81, HBA 8, HBD 0, PSA 109.9, QED 0.5
Compound (SMILES): CC(=O)N1CCN(c2cc(N[C@H](C)c3ccc4ccccc4c3)n3nc(C4CCC4)nc3n2)CC1
InChIKey: CNRJJBPOCHDQRC-GOSISDBHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 2028 nM (pChEMBL 5.690000057220459)
Descriptors: MW 469.59, ALogP 4.39, HBA 7, HBD 1, PSA 78.66, QED 0.47
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)NC2(C)C
InChIKey: IKXPNHSEYWPMDT-BMFZPTHFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 286.38, ALogP 3.99, HBA 3, HBD 1, PSA 55.17, QED 0.51
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(N[C@H]2CC[C@H](N)CC2)ncc1Cl
InChIKey: XTJMYSNGUDZWQE-HDJSIYSDSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 39.12 nM (pChEMBL 7.409999847412109)
Descriptors: MW 423.97, ALogP 3.74, HBA 7, HBD 3, PSA 110, QED 0.65
Compound (SMILES): c1csc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)n1
InChIKey: GMPHVOTWONBRGP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in C14-Tri-LAN-Gly stimulated NOD1 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 367.48, ALogP 5.17, HBA 8, HBD 1, PSA 63.59, QED 0.48
Compound (SMILES): CO[C@]1(C)[C@@H]2Oc3c(C)c(O)cc(C)c3C(=O)OC2=C(C)C(=O)[C@@H]1O
InChIKey: KMXWTZIYEQGIFH-JZXOWHBKSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Reversible inhibition of human full length CDK1 (1 to 297 residues)/N-terminal GST-fused Cyclin B1 (1 to 433 residues) expressed in baculovirus expression system using fluorescence-based kinase probe as substrate measured for 60 mins by fluorescence based analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): COc1cc2c(cc1OCCCCN1C(=O)/C(=C\c3cc(Br)c(O)c(Br)c3)c3cc(Br)ccc31)C(C)(CC(=O)Nc1nccs1)NCC2
InChIKey: JSAPHMOBNWDXNI-CFRMEGHHSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Binding affinity to His-tagged LC3B (unknown origin) coupled to CM5 chip assessed as dissociation constant by SPR analysis
Measurement: Kd = 5690 nM (pChEMBL 5.25)
Descriptors: MW 861.45, ALogP 8.28, HBA 8, HBD 3, PSA 113.02, QED 0.1
Compound (SMILES): CCOc1nc(Cl)cc2nn(CCC(=O)O)cc12
InChIKey: OGRAUAMWPNHZPU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin) using FAM-cyclic-3',5'-AMP as substrate incubated for 1 hrs by fluorescence polarization based IMAP assay
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 269.69, ALogP 1.96, HBA 5, HBD 1, PSA 77.24, QED 0.84
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)C(=O)NC(CCCc1ccccc1)Cc1ccccc1)C(C)C
InChIKey: GWKXLRQUXFNFAS-YIUSCPJYSA-N
Target: Rhomboid protease GlpG (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P09391
Assay: Inhibition of Escherichia coli GlpG extracted from Escherichia coli C43(DE3) using KSp96 as substrate incubated for 1 hr by fluorescence based assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 772.95, ALogP 1.17, HBA 8, HBD 9, PSA 253.15, QED 0.03
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(C2CCNCC2)ncc1Cl
InChIKey: OEVYIGIAPVJKTQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 685.6 nM (pChEMBL 6.159999847412109)
Descriptors: MW 394.93, ALogP 3.52, HBA 6, HBD 2, PSA 83.98, QED 0.81
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CCC([C@H](O)[C@H](O)c4ccc(C)cc4)CC3)c2n1
InChIKey: NNEBZSDVZCUBGK-RPBOFIJWSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase-IV assessed as reduction in decatenation using kinetoplast DNA as substrate incubated for 20 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 439.53, ALogP 3.43, HBA 6, HBD 2, PSA 78.71, QED 0.59
Compound (SMILES): C#CCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCc2ccc(C(=O)NO)cc2)cc1
InChIKey: CPJBNLAYIANDAO-UNOMPAQXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 85.36 nM (pChEMBL 7.070000171661377)
Descriptors: MW 432.44, ALogP 0.67, HBA 5, HBD 4, PSA 127.84, QED 0.23
Compound (SMILES): Fc1cc(F)cc(Cc2ccc3[nH]nc(-c4cn[nH]c4)c3c2)c1
InChIKey: CZARTTYSTYGKTQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRK (unknown origin)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 310.31, ALogP 3.82, HBA 2, HBD 2, PSA 57.36, QED 0.6
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cnc(C)nc3)CC2)s1
InChIKey: IBQCYHLSHJYSLG-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 90.44 nM (pChEMBL 7.039999961853027)
Descriptors: MW 355.47, ALogP 2.46, HBA 6, HBD 1, PSA 71.01, QED 0.86
Compound (SMILES): CN1CCN(C(c2ccc(C#N)cc2)c2nnnn2CCc2ccccc2)CC1
InChIKey: JZLLFHHGSORGMB-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Positive allosteric modulation of EAAT2 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 387.49, ALogP 2.12, HBA 7, HBD 0, PSA 73.87, QED 0.65
Compound (SMILES): COc1ncc(-c2cc(OCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: KBCHOTAMCPATCR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 696.74, ALogP 6.54, HBA 9, HBD 3, PSA 158.42, QED 0.13
Compound (SMILES): OC[C@H]1O[C@@H](c2nncn2-c2cc(Cl)ccc2C(F)(F)F)[C@H](OCC(F)(F)C(F)F)[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@H]1O
InChIKey: XOMDJRLPPWAUCS-WIXLDOGYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of his-tagged N-terminal recombinant mouse Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 765.82, ALogP 5.56, HBA 10, HBD 2, PSA 120.34, QED 0.17
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5cccc(/C=N/O)c5)coc4c3)cc2)CC1
InChIKey: REIQMCUFXUGRAE-JFLMPSFJSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 412.49, ALogP 4.72, HBA 6, HBD 1, PSA 65.1, QED 0.3
Compound (SMILES): C[C@@H](Nc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: HNAJRGGYBUJETB-MRXNPFEDSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human TrkB by Eurofins kinase assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 532.45, ALogP 4.99, HBA 5, HBD 3, PSA 80.47, QED 0.37
Compound (SMILES): Cc1nc2oc3c(N(C)C)ncnc3c2c(C)c1Cl.Cl
InChIKey: UPKGELBHCFTNQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 276.73, ALogP 3.11, HBA 5, HBD 0, PSA 55.05, QED 0.68
Compound (SMILES): Cn1ccc([C@H]2C[C@H](N(c3cc(F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3F)c3cccn4nccc34)C2)n1
InChIKey: XRGRGMAUGQQBKO-KESTWPANSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET F1200I mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 611.59, ALogP 4.76, HBA 10, HBD 1, PSA 115.24, QED 0.28
Compound (SMILES): COc1cccc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)c1
InChIKey: UBPMBNBRKJYNBP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 440.5, ALogP 3.81, HBA 6, HBD 1, PSA 78.15, QED 0.44
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5ccccc5)nc4)ccc32)c1)C1CCCCC1
InChIKey: UAPIAVGSKUUHSV-UZNNEEJFSA-N
Target: GDNF family receptor alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00451
Assay: Inhibition of GFRalpha2 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 589.74, ALogP 6.31, HBA 6, HBD 3, PSA 105.24, QED 0.2
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OC[C@H]3CCCN3Cc3cccc4ccccc34)cc2o1
InChIKey: SOQGWDHDBMVDSR-RUZDIDTESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE assessed as residual enzyme activity using butyrylthiocholine iodide as substrate by Ellman's colorimetric assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 461.56, ALogP 6.66, HBA 4, HBD 0, PSA 42.68, QED 0.27
Compound (SMILES): CCCNc1c(Cc2ccccc2)c(C)nc2ncnn12
InChIKey: PWMYDXRUILXXIT-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.36, ALogP 2.85, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2oc(F)cc2c1
InChIKey: VBWLCOGQAODFLX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.24, ALogP 3.51, HBA 4, HBD 2, PSA 94.46, QED 0.75
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)CCCc4ccccc4)cc3F)c2cc1NC(=O)CCC(C)C
InChIKey: SBVFAAXBEUSFMD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.63, ALogP 6.91, HBA 6, HBD 2, PSA 102.44, QED 0.2
Compound (SMILES): CCCCCn1c(SCCc2ccccc2)nc2[nH]c(=O)[nH]c(=O)c21
InChIKey: WIBVAKGONKYJGM-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.47, ALogP 2.94, HBA 5, HBD 2, PSA 83.54, QED 0.48
Compound (SMILES): COc1ccccc1CCNC(=O)/C(=C/c1ccc(Br)cc1)CS(=O)(=O)CCC#N
InChIKey: NMQTZDZRFKTMCH-XDJHFCHBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to human NLRP3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 491.41, ALogP 3.53, HBA 5, HBD 1, PSA 96.26, QED 0.51
Compound (SMILES): CC1=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]2[C@@H](C)[C@H](O)C1=O
InChIKey: YFWBZURPQVIRFW-KKUKJKQGSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 318.33, ALogP 1.78, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CNC(=O)COc1cc(C(C)C)ccc1C
InChIKey: NZSFDBPTJUKRKX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 15 mins by spectrophotometric Ellman's method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 221.3, ALogP 2.24, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1cc2n(n1)C1(CCN(C(=O)c3ccc(Cl)cc3)CC1)CC(=O)N2CC1CC1
InChIKey: DXCQBGCQAXNYPH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Partial agonist activity at human Kappa-opioid receptor expressed in CHO cell membrane assessed as induction of [35S]GTPgammaS binding by measuring G protein activation incubated for 60 mins by liquid scintillation counting assay
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 412.92, ALogP 3.62, HBA 4, HBD 0, PSA 58.44, QED 0.77
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1ccc(N)cc1
InChIKey: WKBILLMRRZGNTP-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.35, ALogP 1.67, HBA 6, HBD 1, PSA 72.34, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(CCCO)C2)c(OC(F)F)n1
InChIKey: UEVAXSIFXPNUBY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate in presence of NADPH-regenerating system by LC-MS/MS analysis
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 433.5, ALogP 3.69, HBA 5, HBD 2, PSA 74.69, QED 0.63
Compound (SMILES): CCNc1c(Cc2ccccc2)c(C)nc2ncnn12
InChIKey: WQKFZUPGMFKEJP-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.34, ALogP 2.46, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: NPKFUHRIWSYFTO-MMYQHUOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 5082.86
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4c(c3)CCC(=O)N4)CC2)s1
InChIKey: CXHLDIMOVQEPNM-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 24.59 nM (pChEMBL 7.610000133514404)
Descriptors: MW 408.53, ALogP 3.25, HBA 5, HBD 2, PSA 74.33, QED 0.76
Compound (SMILES): CCn1cc(-c2cc(OC)c(C(=O)N3CCC4(CCC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)CC3)c(OC)c2)c2ccncc2c1=O
InChIKey: ZXEZSPAYGZVVCZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) incubated for 1 hr in presence of fluorescein labeled tracer by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 800.91, ALogP 4.93, HBA 11, HBD 1, PSA 160.45, QED 0.24
Compound (SMILES): CCOc1cc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cnc1OCC
InChIKey: XUMFCSAUWDRNBV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 396.9 nM (pChEMBL 6.400000095367432)
Descriptors: MW 462.51, ALogP 3.79, HBA 8, HBD 2, PSA 111.9, QED 0.34
Compound (SMILES): CCOc1cc(CN2CCC(O)(COc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: RXQYQAUMPONRBU-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 523.6, ALogP 5.39, HBA 6, HBD 2, PSA 88.46, QED 0.35
Compound (SMILES): CCCOc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OCCC)cc2)cc1
InChIKey: WAJVVLFHGVHUPC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 395.46, ALogP 5.21, HBA 5, HBD 1, PSA 81.79, QED 0.51
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)NC1CCN(C(=O)c4ccc(C(=O)NO)cc4)CC1)(C3)C2
InChIKey: QSTDEPYMRYICCW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 468.6, ALogP 3.46, HBA 4, HBD 4, PSA 110.77, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)cc2Br)CC1
InChIKey: ZRTULLUVVJRZKH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR-del19/T790M/C797S triple mutant extracted from Sf9 cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 549.84, ALogP 5.38, HBA 7, HBD 2, PSA 73.39, QED 0.4
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: KKXRBRPMTQSNTJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 452.6, ALogP 3.66, HBA 8, HBD 1, PSA 86.54, QED 0.58
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CC[C@H](O)C2)c(-c2cc3ccccc3[nH]2)c1
InChIKey: LRLDBMBSWOIZJR-HNNXBMFYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 ~ 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.49, ALogP 2.66, HBA 4, HBD 2, PSA 76.64, QED 0.72
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2cnn(C)c2Cl)CC1
InChIKey: ZWBDHEZTUQLEJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 394.89, ALogP 1.99, HBA 7, HBD 0, PSA 85.39, QED 0.68
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]cn1)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: OIFWFTDMSCXXPB-QHCPKHFHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 435.57, ALogP 3.79, HBA 6, HBD 3, PSA 91.93, QED 0.31
Compound (SMILES): COC[C@H](Cc1ccc(C)cc1)n1c(=N)n(C(C)c2ccc(C)cc2)c2ncccc21
InChIKey: NFRMWIZCOCCTTD-AKRCKQFNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 414.55, ALogP 4.97, HBA 5, HBD 1, PSA 55.83, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)cn1
InChIKey: OOJZLOWHTHZMBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant (unknown origin)
Measurement: IC50 = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 507.52, ALogP 5.35, HBA 6, HBD 1, PSA 72.28, QED 0.39
Compound (SMILES): O=C1[C@H](c2ccc3c(c2)OCO3)[C@@H](c2cccnc2)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: JBICIYXVOKIKKD-NHCUHLMSSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human COS7 cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition by scintillation counting analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 446.47, ALogP 2.2, HBA 8, HBD 0, PSA 102.68, QED 0.57
Compound (SMILES): CO[C@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@H]21
InChIKey: KMXWTZIYEQGIFH-JFIYKMOQSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Reversible inhibition of human full length CDK1 (1 to 297 residues)/N-terminal GST-fused Cyclin B1 (1 to 433 residues) expressed in baculovirus expression system using fluorescence-based kinase probe as substrate measured for 60 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): Cc1ccc(C[C@H](CO)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: MHGGQRXBUPJKFQ-JOCHJYFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.51, ALogP 4.36, HBA 4, HBD 2, PSA 53.94, QED 0.51
Compound (SMILES): Cn1cc(-c2nc(Cl)cn2CC2CCOCC2)c2nn(CC3CCN(S(C)(=O)=O)CC3)cc2c1=O
InChIKey: WWYZJVLASGDEQD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin)
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 523.06, ALogP 2.35, HBA 9, HBD 0, PSA 104.25, QED 0.49
Compound (SMILES): Cc1ccccc1C1(C(=O)NC(Cc2cn(-c3ccc(-c4ccc(C#N)cc4)cc3)nn2)C(=O)NC2CCN(C)CC2)CC1
InChIKey: QMUZXRGNTODESB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 587.73, ALogP 4.08, HBA 7, HBD 2, PSA 115.94, QED 0.3
Compound (SMILES): N#Cc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: SVMLQZFVWSLIES-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 352.4, ALogP 4.89, HBA 5, HBD 1, PSA 74.74, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc2c(c1)OCCO2
InChIKey: KYSRKKVZDQGYDT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 334.17, ALogP 3.47, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: MQFWYSYVKLIVFU-MMYQHUOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 5082.86
Compound (SMILES): NC1=NN=C(/N=C/c2ccc(Cl)cc2)C1c1ccc(Cl)nn1
InChIKey: VXMGDASMKDBSLO-CNHKJKLMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by ELISA
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 333.18, ALogP 2.67, HBA 6, HBD 1, PSA 88.88, QED 0.86
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3NCC3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: QLTFOHFSLUPAAG-QWOOXDRHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 626.84, ALogP 5.77, HBA 6, HBD 3, PSA 95.69, QED 0.25
Compound (SMILES): C#CCCCSc1cc(OC)c(CCN)cc1OC.Cl
InChIKey: BDYXHXTUGWWSEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 279.4, ALogP 2.71, HBA 4, HBD 1, PSA 44.48, QED 0.45
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)C(=O)NCCCCc1ccccc1
InChIKey: LMXFTAYSAZHKBJ-FMYROPPKSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of tetracycline-inducible FLAG-tagged human PARL stably transfected in HEK293T harboring FITR/PARL KO
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 592.78, ALogP 3.5, HBA 5, HBD 4, PSA 133.47, QED 0.16
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4c(c3)CCO4)CC2)s1
InChIKey: KCILMMWOUWBGCK-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 62.34 nM (pChEMBL 7.210000038146973)
Descriptors: MW 381.5, ALogP 3.3, HBA 5, HBD 1, PSA 54.46, QED 0.83
Compound (SMILES): Cc1nc2ncnn2c(O)c1Cc1ccccc1
InChIKey: ASTFQNJGYHVFOL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 240.27, ALogP 1.73, HBA 5, HBD 1, PSA 63.31, QED 0.74
Compound (SMILES): Nc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)cnc1Sc1ccncc1Cl
InChIKey: KOMIFCCAVCRCAW-GOSISDBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to SHP2 (unknown origin) by SPR analysis
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 439.98, ALogP 3.5, HBA 8, HBD 2, PSA 106.84, QED 0.64
Compound (SMILES): Cc1ccc(C[C@@H](CO)n2c(=N)n(Cc3ccc(C)cc3)c3cccc(F)c32)cc1
InChIKey: FPLDUGKMCPYTRQ-NRFANRHFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.5, ALogP 4.5, HBA 4, HBD 2, PSA 53.94, QED 0.49
Compound (SMILES): CCOc1ccccc1-c1[nH]nc(C(=O)NC/C=C/S(C)(=O)=O)c1C#N
InChIKey: IAFGBTAISMWIEI-UXBLZVDNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Binding affinity to 6his-tagged CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells assessed as inhibition constant measured over 45 mins
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 374.42, ALogP 1.64, HBA 6, HBD 2, PSA 124.94, QED 0.76
Compound (SMILES): O=C(NO)[C@H](NS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: MYNRCIAHZNZKOZ-RUZDIDTESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant human full-length ADAMTS5 using FAM-Thr-Glu-Ser-Glu-Ser-Arg-Gly-Ala-Ile-Tyr-Lys-Lys-TAMRA as substrate by FRET assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 576.05, ALogP 3.76, HBA 6, HBD 3, PSA 125.04, QED 0.26
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)NC1(C(=O)Nc2ccc(Br)cc2)CCCCC1
InChIKey: KYSFORHXUQOLES-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 483.41, ALogP 5.11, HBA 2, HBD 4, PSA 86.02, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: VTVNNBJBDABAEU-DMBFUKRHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 5082.9
Compound (SMILES): CN(C)c1nccc(Sc2ncc(N3CCC4(CC3)Cc3ncccc3[C@H]4N)nc2N)c1Cl
InChIKey: ISCNMUDLHLRROP-LJQANCHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to SHP2 (unknown origin) by SPR analysis
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 483.05, ALogP 3.56, HBA 9, HBD 2, PSA 110.08, QED 0.58
Compound (SMILES): Cc1nnc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2O)n1-c1cc(Cl)ccc1C(F)(F)F
InChIKey: JRURYEFDCGQBFQ-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of his-tagged N-terminal recombinant mouse Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 621.35, ALogP 3.83, HBA 10, HBD 3, PSA 131.34, QED 0.23
Compound (SMILES): CNC(=O)c1cccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c1
InChIKey: ITRDMWUZJMBHJF-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 412.49, ALogP 3.93, HBA 5, HBD 2, PSA 70.4, QED 0.53
Compound (SMILES): O=C(/C=C/CN1CCCC1)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: MWZFXIKIYVTOEE-FNORWQNLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 539.04, ALogP 5.97, HBA 7, HBD 1, PSA 83.48, QED 0.28