lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NC/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: PBOJUVGISNLNHX-FNORWQNLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 529.04, ALogP 5.44, HBA 7, HBD 2, PSA 92.27, QED 0.28
Compound (SMILES): Cc1nn(C)c(C)c1-c1cncc(-c2ccnc3nc[nH]c23)c1
InChIKey: KCZKRWATLOMSFR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) at 1:1 protein:compound ratio by MST assay
Measurement: Kd = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 304.36, ALogP 3.04, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): O=C(CCOC[C@@H]1CCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(Cl)cc3OCC[C@@H]2C1
InChIKey: YSVWRWHSYZIFDS-CVEARBPZSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) incubated for 1 hr by chemiluminescence based microplate reader assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 542.95, ALogP 2.32, HBA 8, HBD 1, PSA 103.89, QED 0.55
Compound (SMILES): O=c1n(Cc2ccccc2C(F)(F)F)c2ccccc2n1C1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: KNLCUKNDKOVTBI-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 534.41, ALogP 7.01, HBA 4, HBD 0, PSA 30.17, QED 0.28
Compound (SMILES): Cc1cc2cccnc2cc1Nc1ncc2c(n1)N(C1CCOCC1)Cc1nccn1-2
InChIKey: KNKBFUMIUAWAEL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human full-length DNA-PK using EPPLSQEAFADLWKK as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 413.49, ALogP 3.76, HBA 8, HBD 1, PSA 80.99, QED 0.55
Compound (SMILES): CP(C)(=O)c1ccccc1/C=C(\C#N)C(=O)NCCc1ccc(Cl)c(Cl)c1
InChIKey: DQUHNPAMXGLCNA-FOWTUZBSSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant human Bfl-1 (1 to 151 residues) expressed in Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 421.26, ALogP 4.51, HBA 3, HBD 1, PSA 69.96, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(c2)oc(=O)c2ccccc23)cc1
InChIKey: ZGFVQELBBCKLHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 88076 nM (pChEMBL 4.050000190734863)
Descriptors: MW 381.41, ALogP 3.17, HBA 5, HBD 1, PSA 99.6, QED 0.43
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1OCCCC(=O)NO
InChIKey: BZZLWSUDVNPCST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using KKRNRTLTK as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay
Measurement: IC50 = 343.87 nM (pChEMBL 6.460000038146973)
Descriptors: MW 373.41, ALogP 3.95, HBA 5, HBD 2, PSA 95.24, QED 0.37
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc(Cl)cc1
InChIKey: MPFPKPUBRPRHCD-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 330.86, ALogP 6.23, HBA 1, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: CDGHGMWEEBVMLX-CHQNGUEUSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Binding affinity to recombinant human TMPRSS6 using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 738.94, ALogP 4.16, HBA 9, HBD 6, PSA 192.05, QED 0.03
Compound (SMILES): Nc1nc(N)c(C(C[N+](=O)[O-])c2c[nH]c3ccccc23)c(N)n1
InChIKey: LCJTVULSCFTGRM-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of N-terminal his 6 tagged recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by NADPH addition and measured after 10 to 50 mins by multilabel plate reader method
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 313.32, ALogP 1.11, HBA 7, HBD 4, PSA 162.77, QED 0.41
Compound (SMILES): O=C(c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1)N1CCC(F)(F)CC1
InChIKey: LGTZAUSFRAIBTI-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 441.48, ALogP 5.97, HBA 3, HBD 1, PSA 48.99, QED 0.43
Compound (SMILES): Cc1noc(C)c1C(=O)c1cncnc1N[C@@H]1C[C@H](CCc2ccc3cc(Br)c(N)nc3c2)[C@@H](O)[C@H]1O
InChIKey: GMTCMWDSIRHXCL-AZUKQJKYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 567.44, ALogP 3.36, HBA 10, HBD 4, PSA 160.28, QED 0.24
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCN(C(=O)/C=C/c4ccc(C(F)(F)F)c(Cl)c4)CC3)cc2s1
InChIKey: VXPFYZYJGWKEKK-QHHAFSJGSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 494.93, ALogP 4.55, HBA 5, HBD 1, PSA 79.53, QED 0.54
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(c(-c3cnn(C)c3)c1)NC(=O)C2=C(C)C
InChIKey: KOPLFCMZXKXCSS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 438.51, ALogP 3.64, HBA 6, HBD 2, PSA 102.32, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CC(CC(=O)N(C)C)c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)c(C)c1
InChIKey: YRPPBHGEUHNZEE-CBQGHPETSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 479.67, ALogP 5.36, HBA 5, HBD 1, PSA 80.12, QED 0.5
Compound (SMILES): COc1ccc(-c2c[nH]c3ccnc(Nc4ccc(Oc5ccnc6cc(OCC(C)(C)O)ccc56)c(F)c4)c3c2=O)cc1
InChIKey: AJBIYXUNQZYBRC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) by FRET based Z'-LYTE assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 592.63, ALogP 6.97, HBA 8, HBD 3, PSA 118.59, QED 0.16
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(O)nc2cc1OCCCN1CCCC1
InChIKey: DVFJAJKQXULALN-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of FL-H3K4me3 peptide from human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 443.59, ALogP 3.49, HBA 8, HBD 2, PSA 82.98, QED 0.57
Compound (SMILES): CC(C)C(=O)Nc1nc2cc(-c3ccc4c(c3)c(C(=O)N[C@H]3CCCc5ccccc53)cn4C)ccn2n1
InChIKey: ZGJXAALOPPFNCP-VWLOTQADSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 506.61, ALogP 5.29, HBA 6, HBD 2, PSA 93.32, QED 0.34
Compound (SMILES): COc1cc2c(cc1OCCOCCN1C(=O)/C(=C\c3cc(Br)c(O)c(Br)c3)c3cc(Br)ccc31)C(C)(CC(=O)Nc1nccs1)NCC2
InChIKey: WAQDSCNKRBNQTJ-CFRMEGHHSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to His-tagged PCSK9 (unknown origin) coupled to CM5 chip assessed as dissociation constant by SPR analysis
Measurement: Kd = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 877.45, ALogP 7.52, HBA 9, HBD 3, PSA 122.25, QED 0.1
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2ccc(F)c(F)c2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: LPQXZOJIUVOCAL-NRFANRHFSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q68SA9
Assay: Inhibition of recombinant mouse ADAMTS7 using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 493.39, ALogP 2.85, HBA 5, HBD 3, PSA 105.12, QED 0.38
Compound (SMILES): Cc1nn(C(C)c2nn(-c3cccc(F)c3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: ZJTLAZGDHCIHDP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 421.87, ALogP 4.46, HBA 7, HBD 1, PSA 87.44, QED 0.46
Compound (SMILES): COc1cccc(CCNCc2ccc(OCc3ccccc3)cc2)c1
InChIKey: ICPHQCJQLMAFAI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 347.46, ALogP 4.61, HBA 3, HBD 1, PSA 30.49, QED 0.57
Compound (SMILES): CN(CCN)Cc1ccccc1OCc1ccc(Cl)c(Cl)c1.Cl.Cl
InChIKey: KBDMQVDSIWYXOK-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 339.27, ALogP 3.96, HBA 3, HBD 1, PSA 38.49, QED 0.83
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2cc3c(c(OC)c2)OCC(=O)N3)cc(B(O)O)c1)C1CCCCC1
InChIKey: ANUUVOZYCVZFGM-QFIPXVFZSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 538.37
Compound (SMILES): CC1NC(=O)c2cc(-c3cccc4c(=O)n(C5(C)CC5)c(NC5(C)CC5)nc34)[nH]c21
InChIKey: WPKXXVMGORDACP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by ADP Glo luminescent assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.49, ALogP 3.67, HBA 5, HBD 3, PSA 91.81, QED 0.62
Compound (SMILES): CO[C@H](c1c(Nc2ccc([C@@H](C(F)F)N(C)C(=O)C3CCN(C(=O)CO)CC3)cc2)cnc2sc(C)nc12)C(F)(F)F
InChIKey: ZXQUNCSHYZASLA-XZOQPEGZSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT-1 protease activity using TAMRA-PEG2-Leu-Val-Ser-Arg-Gly-Ala-Ala-Ser-PEG2-K(QSY7) preincubated for 40 mins followed by substrate addition and measured after 60 mins by Quench-FRET assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 615.63, ALogP 4.99, HBA 8, HBD 2, PSA 107.89, QED 0.33
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[C@H]2CCN(C)CC23CC3)cc1
InChIKey: KQRKHYJZSCKWTF-VWLOTQADSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor transfected in Jump-In GripTite HEK293 cell membrane measured after 3 hrs incubation by scintillation proximity assay (SPA)
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 453.6, ALogP 5.06, HBA 3, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccco2)C(=O)N1
InChIKey: PRGJOMANJQAXIH-HNQUOIGGSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 232.19, ALogP 0.59, HBA 4, HBD 2, PSA 88.41, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2C1=O
InChIKey: BMBYDNLDGDCOOA-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 ADP-glo plus luminescence assay
Measurement: IC50 = 378.6 nM (pChEMBL 6.420000076293945)
Descriptors: MW 630.66, ALogP 3.39, HBA 12, HBD 2, PSA 168.42, QED 0.4
Compound (SMILES): CSc1ccc([C@@H]2NC(=O)c3sc4nc(C5CC5)cc(-c5ccccc5)c4c3N2)cc1
InChIKey: XTFDBMYVRUQQNX-QHCPKHFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) assessed as peptide-biotin titration - BRD4(1)/histone H4 peptide interaction by HTRF/EPIgeneous assay
Measurement: IC50 = 9745 nM (pChEMBL 5.010000228881836)
Descriptors: MW 443.6, ALogP 6.42, HBA 5, HBD 2, PSA 54.02, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCC(S(=O)(=O)c2cncnc2Nc2ccc(F)cc2)CC1
InChIKey: DSGGALJJYPPFHB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293-A cells harboring FDXR/FDX using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 414.48, ALogP 1.56, HBA 7, HBD 1, PSA 109.33, QED 0.79
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OCC(=O)OCC)cc(CCCCC)cc1OCC(=O)OCC
InChIKey: HAERNXSRCHUAEJ-BJKOFHAPSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 using Mca-APK(Dnp) as substrate incubated for 30 mins by fluorometer analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 486.65, ALogP 6.32, HBA 6, HBD 0, PSA 71.06, QED 0.17
Compound (SMILES): COc1ccc(/C=C/C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1
InChIKey: DTPKEZYSKNJCNE-SNAWJCMRSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.38, ALogP 1.85, HBA 4, HBD 0, PSA 49.85, QED 0.49
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)C3(NC(=O)Oc4ccccc4)CCCCC3)c2c1
InChIKey: CNRQCSUIZZMJDX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 94.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 435.52, ALogP 4.33, HBA 4, HBD 3, PSA 92.45, QED 0.52
Compound (SMILES): Cc1ccccc1CN1CCc2[nH]c(NCc3ccccc3)nc(=O)c2C1
InChIKey: LNULFKUKGPATDL-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 3.25, HBA 4, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): Fc1ccc(C(SCCN2CCCN(c3ncccn3)CC2)c2ccc(F)cc2)cc1
InChIKey: YXEFIDWMBZICKI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 440.56, ALogP 4.79, HBA 5, HBD 0, PSA 32.26, QED 0.53
Compound (SMILES): O=C(c1ccc2ccc(=O)[nH]c2c1)N1CCN(c2ccc(-c3ccc(Cl)cc3F)cn2)CC1
InChIKey: JIZXYDIYQJUPIM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 462.91, ALogP 4.35, HBA 4, HBD 1, PSA 69.3, QED 0.49
Compound (SMILES): CN(C)CCN1Cc2cc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)ccc2C1=O
InChIKey: PXGIDQGCEMIEEX-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 ADP-glo plus luminescence assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 587.69, ALogP 2.37, HBA 10, HBD 2, PSA 128.29, QED 0.41
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2cnc[nH]2)cc1
InChIKey: YAVUHNNNWYWXQZ-NVMNQCDNSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 388.43, ALogP 3.61, HBA 4, HBD 4, PSA 102.15, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCOC)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
InChIKey: QYMJHSKGFDOHHM-LSMWYRDUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to biotinylated KRAS G12D mutant (unknown origin) incubated for 120 mins by SPR analysis
Measurement: Kd = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1444.19
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(CC(=N)N)cc2)NC1=O
InChIKey: BGYNYLZXTVZWII-NPEUYAIASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta-5 in human erythrocytes using Suc-LLVY-AMC as substrate by AK-740 assay
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 658.89, ALogP 4.4, HBA 5, HBD 6, PSA 166.27, QED 0.08
Compound (SMILES): COc1cc(CNCCc2ccc(O)cc2)ccc1OCc1ccccc1
InChIKey: YSYKXOWTUMKWGT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 363.46, ALogP 4.31, HBA 4, HBD 2, PSA 50.72, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCl)C(=O)NCc1ccccc1
InChIKey: FCFMTMNGFMVGGP-GOTSBHOMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease using DABCYL-KTSAVLQSGFRKME-EDANS as fluorescent substrate preincubated for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 8320.26 nM (pChEMBL 5.079999923706055)
Descriptors: MW 483.01, ALogP 3.28, HBA 3, HBD 4, PSA 103.09, QED 0.32
Compound (SMILES): CNc1nc(-c2cnc3ncccn23)cs1
InChIKey: YAVFGLDNGUBYCD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 231.28, ALogP 1.89, HBA 6, HBD 1, PSA 55.11, QED 0.73
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4N)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: JJMIFCNYWSEJIH-QZJLZKDQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 206.4 nM (pChEMBL 6.679999828338623)
Descriptors: MW 472.63, ALogP 4.67, HBA 5, HBD 1, PSA 56.95, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(-c3cc(OC)ccc3OC)[nH]c(=O)c2C#N)cc1
InChIKey: DPENTYRNSZVTRA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM-1 (unknown origin) incubated for 40 mins by radiometric kinase assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 362.39, ALogP 3.61, HBA 5, HBD 1, PSA 84.34, QED 0.75
Compound (SMILES): COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: QBZNKFAWPCCOIA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 415.45, ALogP 5.22, HBA 5, HBD 1, PSA 81.79, QED 0.42
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1cccc(Nc2ccc3c(-c4cn[nH]c4)n[nH]c3c2)c1
InChIKey: PIAPFFZLEAJNDU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 469.55, ALogP 5.37, HBA 6, HBD 5, PSA 128.34, QED 0.24
Compound (SMILES): COc1ccccc1C1OCC(=O)N(CC(=O)O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: ZRPOOVUZANGWPZ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 503, ALogP 4.15, HBA 5, HBD 1, PSA 96.38, QED 0.66
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1cn(C)nc1C)NC(=O)C2=C(C)C
InChIKey: UNATYJQIOXZQKE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 452.54, ALogP 3.95, HBA 6, HBD 2, PSA 102.32, QED 0.57
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4cccn4)nc3)nc(NC(CO)CO)nc21
InChIKey: CIRXEIZEFCEWTH-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 409.45, ALogP 0.8, HBA 11, HBD 4, PSA 138.83, QED 0.32
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OP(=O)(O)O)C[C@@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: KZPIWIBVBURNIV-BBWFWOEESA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Inhibition of Uridine phosphorylase 1 (unknown origin)
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 491.22, ALogP 3.6, HBA 7, HBD 2, PSA 128.59, QED 0.44
Compound (SMILES): Cc1cc(-c2nc[nH]n2)ccc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: HCFUXZCHSPSLPK-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 406.45, ALogP 2.32, HBA 9, HBD 2, PSA 115.54, QED 0.53
Compound (SMILES): COc1c(F)cc2cc1Nc1ncc(C(F)(F)F)c(n1)N(C)CCCN(C)C2=O
InChIKey: OEYAQJMOXXDARD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 413.38, ALogP 3.3, HBA 6, HBD 1, PSA 70.59, QED 0.72
Compound (SMILES): O=C(O)CCSc1nc(Nc2ccc(C3CC3)c3ccccc23)c2sccc2n1
InChIKey: NFJNEIILIQCUKG-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells using 14C- uric acid assessed as uric acid absorption by measuring intracellular liquid radiation value by liquid scintillation counting analysis
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 421.55, ALogP 6.03, HBA 6, HBD 2, PSA 75.11, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)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(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)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](C(=O)N[C@@H](CCC(=O)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@@H](C)CC)C(C)C
InChIKey: YUDULPJJXAEMTC-UVZZUVOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 4855.6
Compound (SMILES): CNC(=O)c1n[nH]c2c(F)c(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ccc12
InChIKey: CRHWVPRLEYXURW-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin) using GFP-eIF2alpha as substrate incubated for 1.5 hrs in presence of ATP by plate reader analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 525.9, ALogP 3.86, HBA 6, HBD 3, PSA 126.07, QED 0.35
Compound (SMILES): COc1ccc2occ(/C=N/NC(=O)OCc3ccccc3)c(=O)c2c1
InChIKey: CZVAGAQJZNJAPW-KEBDBYFISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 352.35, ALogP 3.06, HBA 6, HBD 1, PSA 90.13, QED 0.56
Compound (SMILES): COC(=O)c1ccc2[nH]cc(Cn3cc(-c4cc(-c5cccc(C#N)c5C)nc(N)n4)nn3)c2c1
InChIKey: ZLIPLJJHPCTLDO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 464.49, ALogP 3.48, HBA 9, HBD 2, PSA 148.39, QED 0.38
Compound (SMILES): O=C1[C@H](c2ccc3c(c2)OCO3)[C@@H](c2cccnc2)N1C1CCN(C(=O)n2nnc3ccccc32)CC1
InChIKey: HJIUCCMVIGFSQF-JWQCQUIFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 496.53, ALogP 3.35, HBA 8, HBD 0, PSA 102.68, QED 0.4
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIKey: MYESWCPHZVFPIZ-JDVQERKKSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 317.15
Compound (SMILES): N#Cc1ccccc1-c1ccc2cn([C@H]3CC[C@H](CNC(=O)c4cc(F)c(O)c(F)c4)CC3)nc2c1
InChIKey: XLMAUODTKRUJRF-VVOJOOEHSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using estradiol and NAD as substrate incubated for 2 hrs by Envision plate reader analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 486.52, ALogP 5.72, HBA 5, HBD 2, PSA 90.94, QED 0.38
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](n3cc(-c4ccccc4)nn3)CN2C1=O
InChIKey: QKGLIQPAOWFWIE-XGMJYKOASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1234.43
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc(N(C)C)nc3)CC2)s1
InChIKey: QFFUHWPCTGQMPO-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 383.52, ALogP 2.83, HBA 6, HBD 1, PSA 61.36, QED 0.82
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C4CC4)c(=O)c3c2C)c1Cl
InChIKey: HVTRWUIKDRPERZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: BRAF V600E and V600K Enzyme Assay: A competitive displacement assay was configured for B-Raf that monitors the amount of a fluorescently-tagged tracer bound to B-Raf via TR-FRET from an anti-tag Eu-labeled antibody also bound to B-Raf. For full-length FLAG-tagged B-Raf(V600E), the assay mixtures consisted of 25 mM K+HEPES, pH 7.4, 10 mM MgCl2, 0.01% Triton X-100, 1 mM DTT, 2% DMSO (from compound), 50 nM Tracer 1710 (ThermoFisher, PR9176A), 0.5 nM Eu anti-FLAG (M2)-cryptate Ab (Cisbio, 61FG2KLB) and 5 nM full-length, N-terminally FLAG-tagged B-Raf(V600E) (Origene Technologies, TP700031. When B-Raf(V600K) was assayed, the following substitutions were made: 15 nM Tracer 178 (ThermoFisher, PV5593), 2 nM Eu-anti-GST Ab (ThermoFisher, PV5595) and 5 nM N-terminally GST-tagged B-Raf(V600K) (331-end, SignalChem, B08-12DG). Compounds were typically diluted in DMSO across an 11-point dosing range created using a 3-fold serial dilution protocol at a top dose of 10 μM. The assay was run in 384-well, polystyrene, low-volume, non-treated, white microtiter plates (Costar 4512) in a final volume of 12 μL. Low control wells included 1 μM of a potent B-Raf inhibitor as a control.
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 464.95, ALogP 4.73, HBA 6, HBD 2, PSA 93.09, QED 0.53
Compound (SMILES): Cc1cc(-c2ccsc2)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: HXEKLHDOFWWMIF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 422.51, ALogP 3.66, HBA 9, HBD 1, PSA 86.86, QED 0.54
Compound (SMILES): CC(C)NC1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: JUAQZCVTUKRQRY-WQUIYQLNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 452, ALogP 4.89, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): CC(C)(C)[C@@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: FZFORINNXBZSTD-INIZCTEOSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 322.41, ALogP 3.54, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(C(=O)O)cc3)cc12
InChIKey: HXODLOMIHZDJLW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 366.42, ALogP 3.19, HBA 5, HBD 2, PSA 91.34, QED 0.72
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2cc(OC)c3cc(OC)ccc3n2)cc(B(O)O)c1)C1CCCCC1
InChIKey: FQUVAQCLEKXGOD-VWLOTQADSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 548.41
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)O/N=C(\N)c1ccccn1
InChIKey: KBJGQXMXWFFENC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3R transfected in CHO cell membranes by radioligand binding assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 356.77, ALogP 3.18, HBA 6, HBD 1, PSA 103.6, QED 0.33
Compound (SMILES): COCc1cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c2c(c1)cc(C(=O)O)n2C
InChIKey: WJTITUASWHOTAM-HSZRJFAPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His 6-fused Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 3 hrs by TR-FRET method
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 756.73, ALogP 9.15, HBA 8, HBD 1, PSA 103.75, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)/C=C/1F
InChIKey: JDAQICJPZFRFFI-GSLNXUMMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin)
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 730.85, ALogP 0.91, HBA 7, HBD 11, PSA 260.43, QED 0.07
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(F)(F)F)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: JXRWXAIDLBHJST-ZISLDXOSSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1862.03
Compound (SMILES): Cc1ccc(C(=O)c2cncnc2N[C@@H]2C[C@H](CCc3ccc4cc(Br)c(N)nc4c3)[C@@H](O)[C@H]2O)cc1
InChIKey: YZVSAZDHTISKKJ-MHBOXNGFSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 562.47, ALogP 4.06, HBA 8, HBD 4, PSA 134.25, QED 0.25
Compound (SMILES): C[C@@H](n1ccc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cnnn1)c1ccc(F)cc1F
InChIKey: ZVZNEXNCXYJJBR-MPBGBICISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 431.83, ALogP 3.07, HBA 7, HBD 1, PSA 85.83, QED 0.52
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1nc2cc([N+](=O)[O-])ccc2n1Cc1cccc(-c2ccccc2)c1
InChIKey: BTCFRFXRKBIDFS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 9850 nM (pChEMBL 5.010000228881836)
Descriptors: MW 474.48, ALogP 5.46, HBA 6, HBD 0, PSA 98.34, QED 0.19
Compound (SMILES): COc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccc(Cl)cc3Cl)c2=O)c1
InChIKey: LHTOWHOVYLWYEW-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 559.29, ALogP 6.19, HBA 8, HBD 0, PSA 58.28, QED 0.22
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](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)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: JJTMFHWUTDALCC-VBCMXDTLSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 5081.82
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5ccc(CO)cc5)coc4c3)cc2)CC1
InChIKey: HSAUZUYGDAHMLS-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 399.49, ALogP 4.41, HBA 5, HBD 1, PSA 52.74, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)C2(c3cccnc3C(C)C)CCNCC2)c(OC(F)F)n1
InChIKey: BCQGUMFYJCXZLS-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.46, ALogP 3.77, HBA 5, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc(F)cc2)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: MUHUYRWQPWZBDH-NHCUHLMSSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 9.19 nM (pChEMBL 8.039999961853027)
Descriptors: MW 437.45, ALogP 3.36, HBA 5, HBD 0, PSA 71.33, QED 0.59
Compound (SMILES): Cc1ccccc1Oc1ccc(=O)n(CN2C(=O)c3ccccc3C2=O)n1
InChIKey: AMYCZNNJYIUQDT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 361.36, ALogP 2.6, HBA 6, HBD 0, PSA 81.5, QED 0.67
Compound (SMILES): CCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(C)cccc1C
InChIKey: IKYUVVAKVPLHIG-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin) incubated for 24 hrs by cell based microplate analysis
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 521.52, ALogP 3.4, HBA 6, HBD 3, PSA 113.48, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2cnc[nH]2)cc1
InChIKey: YZRLZUOKHCAVQK-GRSHGNNSSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 401.47, ALogP 4.84, HBA 3, HBD 4, PSA 98.91, QED 0.47
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1cc(NC(=O)c2cc(OC)ccn2)cc(B(O)O)c1)C1CCCCC1
InChIKey: LRWQRPPIIVSHAG-HXUWFJFHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 468.32
Compound (SMILES): COc1ccc(/C=C/c2ccc(NC(=O)NCC(C)C)cc2)cc1O
InChIKey: QXJZPUBAPBGTSO-SNAWJCMRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 4.76 nM (pChEMBL 8.319999694824219)
Descriptors: MW 340.42, ALogP 4.35, HBA 3, HBD 3, PSA 70.59, QED 0.68
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)CCCCC)C(=C)[C@@H]3C[C@H]12
InChIKey: MBPZGVXMKRULGC-NAIAOIPJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.47, ALogP 4.34, HBA 4, HBD 0, PSA 52.6, QED 0.32
Compound (SMILES): Cn1cccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: VZOXDPFDEMDMPW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 330.39, ALogP 4.35, HBA 5, HBD 1, PSA 55.88, QED 0.59
Compound (SMILES): O=C(NCC(F)(F)F)c1ncc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)s1
InChIKey: FYLYEYDRWMZXIC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.39, ALogP 4.78, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4cc(F)ccc34)nn2)nc(N)n1
InChIKey: OZZKLNBWEAHQMM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 120.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 424.44, ALogP 3.83, HBA 7, HBD 2, PSA 122.09, QED 0.45
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(Cl)c(O)c(C)c3O[C@@H]21
InChIKey: VQZYEPBJLBYROP-RYRKJORJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 382.8, ALogP 2.2, HBA 7, HBD 2, PSA 102.29, QED 0.72
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: FCKZWZHKZJLTNF-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant TEV-8His-tagged HDAC4 (648 to 1057 residues) expressed in Escherichia coli (DE3) Rosetta cells using Boc-Lys-(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 384.32, ALogP 4.56, HBA 5, HBD 1, PSA 80.91, QED 0.56
Compound (SMILES): COc1cc(N2CCN(C(=O)CCOCCOCCOCCNC(=O)[C@@H]3CCCN3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OHPXNAROFOWIMP-HKBQPEDESA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Binding affinity to His6-tagged GID4 (114 to 300 residues)(unknown origin) expressed in Escherichia coli Rosetta (DE3) assessed as dissociation constant by ITC analysis
Measurement: Kd = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 787.3, ALogP 3.83, HBA 13, HBD 4, PSA 168.51, QED 0.1
Compound (SMILES): N#Cc1c(-c2ccc3ccccc3c2)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1O
InChIKey: DAKXNUPYTGXHIM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST-tagged human recombinant c-MET (956 to 1390 residues) expressed in Baculovirus infected Sf9 cell expression system by ELISA analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 456.51, ALogP 6.79, HBA 4, HBD 3, PSA 98.04, QED 0.28