lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1OC
InChIKey: LVRLVTBIIVXNGN-JLZFKDTQSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated for 90 mins at 37 degC followed by incubated for 15 mins in room temperature by pathhunter beta-arrestin assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 402.9, ALogP 4.94, HBA 5, HBD 1, PSA 62.13, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)c2occc2C)c(F)cc1N1C(=O)c2ccccc2C1=O
InChIKey: WMBNMWWQJFWLEY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGluR5 (unknown origin) by calcium mobilization assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 378.36, ALogP 4.09, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): O=c1[nH]cc(-c2ccccc2)c2nc(-c3ccccc3)cn12
InChIKey: OQXIZAUPMMOPAB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 287.32, ALogP 3.36, HBA 3, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[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](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(=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
InChIKey: DGBHJVFRAOSUBM-SSBALUJYSA-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 induction of cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.0475 nM (pChEMBL 10.319999694824219)
Descriptors: MW 4212.53
Compound (SMILES): O=C(O)CC1(C(=O)NCCc2nc3ccccc3s2)Cc2ccccc2C1
InChIKey: PABHOWVFHQUZFO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 380.47, ALogP 3.21, HBA 4, HBD 2, PSA 79.29, QED 0.69
Compound (SMILES): C=CC(=O)NCC1CCN(c2snc3c(-c4ccc(OC)c(N)c4)ccnc23)CC1
InChIKey: QXQZACBXIRAUOU-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to GAK (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 423.54, ALogP 3.47, HBA 7, HBD 2, PSA 93.37, QED 0.47
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(NC(=O)c4ccccc4NC(=O)C(C)(C)C)n[nH]c3c2)c1
InChIKey: CQTWRRLMGQVPBZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 472.55, ALogP 5.48, HBA 5, HBD 3, PSA 105.34, QED 0.34
Compound (SMILES): O=C(Nc1noc2ccccc12)N1C[C@H]2CN(Cc3ccc(-c4ccccc4)cc3)C[C@H]2C1
InChIKey: FRCSAUWSAXOLMX-ZRZAMGCNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 5.09, HBA 4, HBD 1, PSA 61.61, QED 0.48
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)cc(NC(=O)CC(CCC(=O)O)c3ccccc3)c2Cl)CCN1C(=O)C1CCCC1
InChIKey: DPBAIRQRQTUHRD-AJZOCDQUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) in cell-free system
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 574.55, ALogP 6.19, HBA 4, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): FC(F)(F)c1ccc(CSc2ncnc3[nH]cnc23)cc1
InChIKey: REYFLXQFNVUEPL-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 310.3, ALogP 3.66, HBA 4, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): CCCCN(c1nc2ccccc2o1)[C@H](C)c1ccc(-c2cc(F)ccc2-c2nnn[nH]2)cc1
InChIKey: RPIYDJPMNUPKGQ-QGZVFWFLSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 456.53, ALogP 6.18, HBA 6, HBD 1, PSA 83.73, QED 0.3
Compound (SMILES): Cc1ccccc1C(=O)/C=C/CCc1ccccc1
InChIKey: AANLXIVIVLMROS-RIYZIHGNSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 250.34, ALogP 4.37, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): Brc1cnc2c3ncccc3nn2c1
InChIKey: GSPOZQUHSNJMRL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.07, ALogP 2.04, HBA 4, HBD 0, PSA 43.08, QED 0.61
Compound (SMILES): O=C1CCCCC1C1CC(=O)N(Cc2ccccc2)C1=O
InChIKey: VEXOJVXZKCAZML-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-visible spectrophotometric method
Measurement: IC50 = 62570 nM (pChEMBL 4.199999809265137)
Descriptors: MW 285.34, ALogP 2.32, HBA 3, HBD 0, PSA 54.45, QED 0.8
Compound (SMILES): COc1ccc(C)cc1NC(=O)Nc1ccc2c(c1)B(O)OC2
InChIKey: BZMNUTMZVYMDLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 312.13
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(C(C)(C)C)nn1C
InChIKey: WJFVNKKWXMSMCB-VEXUSMLFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Phe-Arg-AMC fluorogenic peptide as substrate preincubated for 2 mins followed by substrate addition and measured for 5 mins by fluorescence assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 580.53, ALogP 4.43, HBA 6, HBD 2, PSA 109.04, QED 0.37
Compound (SMILES): Cc1ccc(/C=N\Nc2nc(-c3nc4ccccc4n3C)cs2)o1
InChIKey: KQPDTOYDAUEUTI-NVMNQCDNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using ATF-2 as substrate after 1 hr by radiometric based ELISA
Measurement: IC50 = 212.82 nM (pChEMBL 6.670000076293945)
Descriptors: MW 337.41, ALogP 4.04, HBA 7, HBD 1, PSA 68.24, QED 0.45
Compound (SMILES): c1ccc(C2CCN(C3CCc4ccccc4C3)CC2)cc1
InChIKey: PZHLMJNGQFKMCF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 2 hrs by scintillation counting method
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 291.44, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC(=O)CCCCC[N+]4=C(/C=C/C=C/C=C/C=C5/N(CCCC)c6ccccc6C5(C)C)C(C)(C)c5cc(C(F)(F)F)ccc54)cc23)c1.[Br-]
InChIKey: BOXPLWVJQFVRDH-UHFFFAOYSA-M
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A549 cells measured after 30 hrs by ELISA
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 981.19, ALogP 13.11, HBA 9, HBD 1, PSA 98.05, QED 0.02
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: AJNPQBGORGGVKZ-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 638.61, ALogP 5.83, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): CC(C)(C)CC(=O)Nc1cncc(-c2cc3c(-c4cc5cnccc5[nH]4)n[nH]c3cn2)c1
InChIKey: JIUXTJXMIALOMI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 425.5, ALogP 4.94, HBA 5, HBD 3, PSA 112.24, QED 0.38
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)CF)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: HDRGGMFVAYCHSL-UFTMZEDQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 619.7, ALogP 1.81, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): CCN1CCC(c2ccc(/C(=C(/CCCO)c3ccccc3)c3cccc(O)c3)cc2)CC1.Cl
InChIKey: ZTOLBGZDBFZKGL-BXGDTPBJSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 441.62, ALogP 6.32, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)c(O)c(-c3ccccc3)c3ccccc32)cc1
InChIKey: MQIQPMPSVCYOGX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 386.41, ALogP 3.54, HBA 5, HBD 3, PSA 91.56, QED 0.37
Compound (SMILES): Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCC(N3CCOCC3)CC2)n1
InChIKey: KXTGLNYATQXBKQ-QHCPKHFHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 436.6, ALogP 2.99, HBA 7, HBD 0, PSA 57.62, QED 0.71
Compound (SMILES): CO[C@@H](C)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIKey: ZMPUACZRXUZAJD-QMMMGPOBSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in PMA-stimulated human Jurkat T cells assessed as reduction in IL2 level pretreated for 30 mins followed by PMA-stimulation measured after 5.5 hr by human IL-2 promoter driven bioluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 414.78, ALogP 4.15, HBA 6, HBD 2, PSA 93.44, QED 0.67
Compound (SMILES): COc1cc(Nc2ncc(CCc3c(F)c(OC)cc(OC)c3Cl)cn2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: MVTFEWPVEAQUKO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human N-terminal GST-tagged FGFR3 (436 to end residues) expressed in baculovirus expression system using CSKtide as substrate incubated for 30 mins in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 599.15, ALogP 5.04, HBA 9, HBD 1, PSA 75.22, QED 0.35
Compound (SMILES): O=C(O)c1cc(NCc2cccc(Cl)c2)ccc1N1CCOCC1
InChIKey: OXBOUDCXZWCYKU-UHFFFAOYSA-N
Target: 1-phosphatidylinositol phosphodiesterase (SINGLE PROTEIN), Bacillus cereus
UniProt: P14262
Assay: Inhibition of recombinant Bacillus cereus N-terminal His6-tagged full length PC-PLC 3C Protease cleavage site expressed in Escherichia coli BL21(DE3) cells using phosphatidylcholine as substrate by amplex red assay relative to control
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 346.81, ALogP 3.49, HBA 4, HBD 2, PSA 61.8, QED 0.87
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOC[C@@H]2CO)n1
InChIKey: PTNGECQUMLKSMU-NEPJUHHUSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins by LanthaScreen TR-FRET assay relative to control
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 437.45, ALogP 0.88, HBA 10, HBD 2, PSA 122.75, QED 0.7
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CC(F)(F)F)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: LCWWSHWEQOZUDO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 489.53, ALogP 5.09, HBA 9, HBD 1, PSA 82.68, QED 0.41
Compound (SMILES): COc1cccc(CN2C3CCC2CC(NC(=O)c2ccc4ccccc4c2)C3)c1
InChIKey: VUVINUKZJWGVMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H] Spiperone from rat striatum dopamine D2 receptor measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 400.52, ALogP 4.77, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: AZRODSPSJRAKJT-LXOXETEGSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 846.05, ALogP 0.66, HBA 11, HBD 10, PSA 276.65, QED 0.07
Compound (SMILES): C#Cc1nc(Nc2ccc(CC(=O)NC)cc2)nc2[nH]cnc12
InChIKey: TVUIAFDXDLTXGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphorylation using peptide 11 as substrate measured after 30 mins in presence of 30 uM ATP by caliper EZ reader analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 306.33, ALogP 1.37, HBA 5, HBD 3, PSA 95.59, QED 0.63
Compound (SMILES): Cc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1ccnc(Cl)c1
InChIKey: BABAEGAUFYJZEJ-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 PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 390.9, ALogP 3.45, HBA 5, HBD 2, PSA 76.14, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1cc2cc(C)ccc2n1Cc1cn[nH]n1
InChIKey: MLXKXDSAWDKXHP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 2.6, HBA 4, HBD 1, PSA 66.81, QED 0.79
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1c(-c2ccccc2)nc2c(N3CCNCC3)nccc21
InChIKey: PUAOLTGECIZCQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes incubated for 1 hr by micro-beta plate reader based analysis
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 437.5, ALogP 2.88, HBA 7, HBD 1, PSA 80.12, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc1cccc2ncccc12
InChIKey: FEYXWTSASJCSOG-CHQNGUEUSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 99.7 nM (pChEMBL 7)
Descriptors: MW 645.8, ALogP 5.15, HBA 7, HBD 4, PSA 155.59, QED 0.16
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1cccc2ccccc12
InChIKey: QSVKSIWAHNBTFT-LQJZCPKCSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 638.78, ALogP 4.99, HBA 4, HBD 4, PSA 116.4, QED 0.16
Compound (SMILES): O=[N+]([O-])/C(Cl)=C/c1cccc(Cl)c1
InChIKey: RIQSGUMIOQFYRG-VMPITWQZSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 218.04, ALogP 3.15, HBA 2, HBD 0, PSA 43.14, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: ICYWYTARNDQPPO-JYOBDFOLSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 6245 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1129.21
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc2c1C(=O)N(C(C)(C)C1CC1)C2
InChIKey: DJUGCQJEZFTMJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 422.53, ALogP 5.74, HBA 3, HBD 1, PSA 61.88, QED 0.46
Compound (SMILES): CC(C#Cc1cccc(C(=O)NCc2ccc(F)cc2C(F)(F)F)c1)N(O)C(N)=O
InChIKey: UIZHRZKRHLDEEW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 423.37, ALogP 3.28, HBA 3, HBD 3, PSA 95.66, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: MHBZITODUMXIIA-MIIPUMSUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1621.87
Compound (SMILES): Cn1cc2cc(-n3nc4ccc(OCC(F)(F)F)nc4c(-c4ccc(Cl)cc4)c3=O)ccc2n1
InChIKey: MZZJRVUNJOCVMT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins by S-adenosyl methionine assay kit method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 485.85, ALogP 4.93, HBA 7, HBD 0, PSA 74.83, QED 0.36
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCCNC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCCNC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)CCCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O
InChIKey: IAXZVGLVQFXVIH-HZHQGGNBSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 4491.46
Compound (SMILES): COc1cc(C(=O)N2CCC(O)C(C)C2)cc2nc(NCc3cccc(Cl)c3)oc12
InChIKey: FGVGNBBKQBWTHH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 429.9, ALogP 3.94, HBA 6, HBD 2, PSA 87.83, QED 0.64
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(N(C(=O)c4ccc(F)cc4)c4ccc(F)cc4)C(C)(C)C)cc3F)c2cc1OC
InChIKey: SQUWAEKCDVTTAF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 36.46 nM (pChEMBL 7.440000057220459)
Descriptors: MW 643.66, ALogP 8.16, HBA 6, HBD 1, PSA 89.99, QED 0.17
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cccc(C(=O)N(C)C)c5)c4c3)cc2)CC1
InChIKey: YSIFXYJSPWCAPJ-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 453.59, ALogP 4.35, HBA 4, HBD 1, PSA 55.47, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc2c(cnn2CC(=O)COc2ccc(Oc3ccccc3)cc2)c1
InChIKey: QPVKAWXWCMBANY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 45 mins by reverse-phase HPLC-based fluorescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 415.45, ALogP 4.44, HBA 6, HBD 1, PSA 82.45, QED 0.46
Compound (SMILES): CCOC(=O)C(=O)Nc1nc2ccc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)cc2s1
InChIKey: LQUTWAXMKCCOBE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 441.3, ALogP 3.99, HBA 6, HBD 3, PSA 113.18, QED 0.42
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2C(=O)O)cc1)C(=O)c1ccccc1
InChIKey: DKMRYDMOBXWOGY-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 387.48, ALogP 5.49, HBA 2, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): CC(C)N1CCN(Cc2ccc(-c3ccc4c(Cl)cc(C(N)=O)n4n3)cc2)CC1
InChIKey: CVCBYTQZVPPRSI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 368.98 nM (pChEMBL 6.429999828338623)
Descriptors: MW 411.94, ALogP 3.28, HBA 5, HBD 1, PSA 66.87, QED 0.7
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccs3)oc12
InChIKey: CMWVVGFRRJMPAE-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 368.41, ALogP 4.7, HBA 6, HBD 0, PSA 57.9, QED 0.49
Compound (SMILES): COc1cccc(N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: JUJAGDZOBROIKA-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.56, ALogP 3.63, HBA 6, HBD 2, PSA 116.25, QED 0.49
Compound (SMILES): C/C(C=O)=C\CCP(=O)(OCOC(=O)C(C)(C)C)Oc1ccc2ccccc2c1
InChIKey: AWOVQWAWAKVRBP-CAOOACKPSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as induction of Vgamma9Vdelta2 T cells proliferation incubated for 3 days by gamma delta TCR/PE-CD3+ antibody staining based FACS analysis
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 418.43, ALogP 5.51, HBA 6, HBD 0, PSA 78.9, QED 0.18
Compound (SMILES): O=C(NCCCC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: KYUJMTCFDHVXCS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 482.88, ALogP 7.37, HBA 1, HBD 2, PSA 41.13, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCCC2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=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](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: JJUVINZJWYAOGR-WZACFIHESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in absence of 10% FBS by HTRF assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 4280.79
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cnccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: LSXLAAWASGCBCK-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 349.75, ALogP 1.56, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)ccc(F)c3[nH]2)cc1
InChIKey: HKRFWOIATIYMIE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 469.49, ALogP 4.19, HBA 6, HBD 3, PSA 109.52, QED 0.37
Compound (SMILES): N#Cc1ccc(-c2ccc([C@H]3C[C@@H]3NCC3CCN(CCCc4ccc(C(=O)NO)cc4)CC3)cc2)cc1
InChIKey: CVPCLIKFVRZOSV-JSOSNVBQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 508.67, ALogP 5.13, HBA 5, HBD 3, PSA 88.39, QED 0.26
Compound (SMILES): C/C(=C\CCP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)CO
InChIKey: MRVPZKQGAYTXHJ-WESGCFAHSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as increase in CD69/CD25 level incubated for overnight by flow cytometric analysis
Measurement: EC50 = 0.519 nM (pChEMBL 9.289999961853027)
Descriptors: MW 369.4, ALogP 3.52, HBA 5, HBD 2, PSA 84.86, QED 0.37
Compound (SMILES): O=C(N/N=C(\CS(=O)(=O)c1ccccc1)c1cc2ccccc2oc1=O)c1ccccc1
InChIKey: AONDWTZRLCVVRF-NJNXFGOHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 446.48, ALogP 3.4, HBA 6, HBD 1, PSA 105.81, QED 0.28
Compound (SMILES): CN1CCNS(=O)(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2
InChIKey: NIKVMOHYWLMWAV-FQEVSTJZSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of F protein in Respiratory syncytial virus A2 infected in HepG2 cells assessed as reduction in virus-induced cytopathic effect incubated for 4 days by XTT assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 543.63, ALogP 2.15, HBA 9, HBD 1, PSA 112.38, QED 0.5
Compound (SMILES): Cc1cc2cc(NC(=O)/C=C/c3ccco3)ccc2[nH]1
InChIKey: UYWWFJSEOMYYNW-FNORWQNLSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Inhibition of recombinant human N-terminal His6-tagged 53BP1 TTD (1484 to1603 residues) expressed in Escherichia coli BL21 (DE3) cells using Biotin-H4K2Ome2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 22270 nM (pChEMBL 4.650000095367432)
Descriptors: MW 266.3, ALogP 3.72, HBA 2, HBD 2, PSA 58.03, QED 0.71
Compound (SMILES): CS(=O)(=O)SCCCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl
InChIKey: BSHBVXNYDDAKJJ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Time dependent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate by measuring fluorescence up to 40 min
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 471.43, ALogP 3.34, HBA 6, HBD 3, PSA 112.57, QED 0.19
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(C5COCCN5)cc4)ccn23)c2cc(F)ccc2n1
InChIKey: VGNKRPOVFPKJEN-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 438.51, ALogP 5.32, HBA 5, HBD 1, PSA 51.45, QED 0.41
Compound (SMILES): CC(=O)N[C@H]1[C@H]2[C@H](C(=O)O)[C@H]2[C@](N)(C(=O)O)[C@@H]1CSc1ccc(F)c(C)c1.Cl
InChIKey: DSMGWHZJRKUSME-JUFVRUDHSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human recombinant mGlu2 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 396.44, ALogP 1.09, HBA 5, HBD 4, PSA 129.72, QED 0.53
Compound (SMILES): O=C(O)CC1(C(=O)NCCc2cc3ccccc3o2)Cc2ccccc2C1
InChIKey: QOXVEVQNUWITQA-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 363.41, ALogP 3.35, HBA 3, HBD 2, PSA 79.54, QED 0.7
Compound (SMILES): CN(C)C1CCN(Cc2ccc(-c3ccc4c(Cl)cc(C(N)=O)n4n3)cc2)CC1
InChIKey: LDHUQQITRYLWDY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 818.27 nM (pChEMBL 6.090000152587891)
Descriptors: MW 411.94, ALogP 3.28, HBA 5, HBD 1, PSA 66.87, QED 0.7
Compound (SMILES): COc1cc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc(OC)c1OC
InChIKey: KUOMMWFBQZVLNC-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human wild type partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by KinomeScan method
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 378.35, ALogP 5.02, HBA 5, HBD 1, PSA 52.61, QED 0.68
Compound (SMILES): Cc1cc(-c2ccc3c(c2)-c2nnc(Oc4cccc(Cl)c4F)n2CCO3)ccn1
InChIKey: IBBPPJIKHAEYMX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver microsomes CYP2C9 using diclofenac as substrate by MUX-MS/MS analysis
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 422.85, ALogP 5.29, HBA 6, HBD 0, PSA 62.06, QED 0.45
Compound (SMILES): O=c1cc(CCCc2ccc(Cl)cc2)oc2cccc(O)c12
InChIKey: BSAKJGUACCWUTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.77, ALogP 4.33, HBA 3, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): CCOC(=O)CCCNc1c2ccccc2nc2ccccc12
InChIKey: IPGUTCAYRSZWSF-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha using supercoiled pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.38, ALogP 4.14, HBA 4, HBD 1, PSA 51.22, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: SUWXGFJVTBICKW-HDKAIKTRSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [Glp65, Nle75, Tyr77][125I]-apelin13 from human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting based radioligand binding assay
Measurement: Ki = 5.07 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1282.61
Compound (SMILES): CNC(=O)C[C@@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)c1c(C)noc1-c1snnc1C)c1ccc(C(F)(F)F)cc1
InChIKey: RWENGGARDXLTTR-FGZHOGPDSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 614.65, ALogP 4.55, HBA 8, HBD 3, PSA 139.11, QED 0.23
Compound (SMILES): COc1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCCC[C@H]4O)nn4cccc34)cc2)cn1
InChIKey: IDDUDVHNQZFTKL-RCZVLFRGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of recombinant human muscarinic M1 receptor co-expressing pCRE-Luc reporter gene in CHO cells assessed as stimulation of luciferase activity in presence of acetylcholine substrate measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 456.55, ALogP 4.03, HBA 6, HBD 2, PSA 88.75, QED 0.46
Compound (SMILES): CCCCCNC(=O)n1cc(-c2ccc(F)cc2C2CCN(C)CC2)oc1=O
InChIKey: XQURRORLLDSHRW-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase using N-lauroyl ceramide incubated for 1 hr by LC/MS analysis
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 389.47, ALogP 3.8, HBA 5, HBD 1, PSA 67.48, QED 0.76
Compound (SMILES): O=C(CCC(=O)c1ccc(Cl)cc1F)NC1CCN(C2CCCCC2)CC1
InChIKey: JVMZHQBPLQDDSP-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 394.92, ALogP 4.36, HBA 3, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cc(OCc3ccccc3)cc(OC3CCCC3)c2)COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: RYSZVJKZCCRDBU-RFPILPCVSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Binding affinity to TRFH domain of TRF2 (residues 42 to 245) (unknown origin) by FP based assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 849.04, ALogP 3.11, HBA 10, HBD 4, PSA 193.94, QED 0.28
Compound (SMILES): NS(=O)(=O)N1CC[C@H](CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: PTMVAXIURPPRBZ-MRVPVSSYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293T cells assessed as reduction in N-formylkynurenine production incubated for 12 hrs by microplate reader analysis
Measurement: IC50 = 42.58 nM (pChEMBL 7.369999885559082)
Descriptors: MW 478.3, ALogP 1.16, HBA 8, HBD 4, PSA 158.97, QED 0.21
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)C(=O)NS(=O)(=O)N3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: IHSDXXXDFMCCRE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2238 as substrate by chromogenic assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 520.62, ALogP 2.96, HBA 6, HBD 4, PSA 152.67, QED 0.3
Compound (SMILES): COc1ccc(/C=N/N(C)S(=O)(=O)c2cc3c(cc2C)OCO3)cc1OC
InChIKey: NZSOVSBBNFQRLT-VXLYETTFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D3 using FAM-cAMP as substrate measured after 1 hr by IMAP TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 392.43, ALogP 2.4, HBA 7, HBD 0, PSA 86.66, QED 0.55
Compound (SMILES): Cn1c(CNC(=O)C2(CC(=O)O)Cc3ccccc3C2)cc2ccccc21
InChIKey: MJBCJHYSDZRKPI-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 362.43, ALogP 3.05, HBA 3, HBD 2, PSA 71.33, QED 0.73
Compound (SMILES): CNc1nc(C)nc(N2CCC(NC(=O)NC34CC5CC(CC(C5)O3)C4)CC2)n1
InChIKey: QCIVPHBJPYPQMF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 401.52, ALogP 1.79, HBA 7, HBD 3, PSA 104.3, QED 0.71
Compound (SMILES): COc1cccc(C2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)oc3ccc(Cl)cc32)c1
InChIKey: XFQLNTFSFMCCLG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 461.91, ALogP 4.63, HBA 6, HBD 0, PSA 77.04, QED 0.43
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccc(F)cc3Cl)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIKey: WGBKIEKXNPAWLO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 614.11, ALogP 5.42, HBA 4, HBD 1, PSA 86.79, QED 0.4
Compound (SMILES): O=C(Nc1ccnnc1)c1n[nH]c2ccc(-c3cccnc3)cc12
InChIKey: DWPMHGTVEACENT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 316.32, ALogP 2.67, HBA 5, HBD 2, PSA 96.45, QED 0.61
Compound (SMILES): CCOc1nc2cccc(C(=O)NCCc3cc(Cl)ccc3Cl)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: SCCDEFIPAPKIQP-UHFFFAOYSA-N
Target: NEDD8-activating enzyme E1 regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin)-mediated neddylation assessed as suppression of cullin1-Nedd8 adduct formation preincubated for 10 mins followed by ATP addition and measured after 30 mins by immunoblot analysis
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 612.52, ALogP 6.61, HBA 7, HBD 2, PSA 110.61, QED 0.18
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: ISNMBSANRPAHKU-ZCIZQTBXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1613.85
Compound (SMILES): Oc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1
InChIKey: BQNZOYNZEQEQRF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate preincubated with substrate followed by enzyme addition by FRET assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 323.36, ALogP 2.16, HBA 7, HBD 1, PSA 78.52, QED 0.79
Compound (SMILES): N[C@@H]1CN(c2nc3ccc(F)cc3n2Cc2ccc(F)cn2)CC[C@H]1F
InChIKey: CQNHXOLZNAHFGV-HUUCEWRRSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human TRPC6 channel transfected in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 361.37, ALogP 2.63, HBA 5, HBD 1, PSA 59.97, QED 0.78
Compound (SMILES): C[C@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1
InChIKey: QISFOZQPGMLQOV-ZBFVOTQZSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 580.83, ALogP 2.35, HBA 10, HBD 6, PSA 196.49, QED 0.16
Compound (SMILES): CN1CCCN(c2nccc3[nH]c(-c4ccc(F)c(F)c4)nc23)CC1
InChIKey: DLCPVXTUSCIJHM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.38, ALogP 3.05, HBA 4, HBD 1, PSA 48.05, QED 0.78
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(OC)cc2)[C@@H](C)C1
InChIKey: VNYNESZZUYHYMK-DOTOQJQBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 407.52, ALogP 3.4, HBA 5, HBD 3, PSA 82.28, QED 0.58
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)N2CCc3c2cccc3N(CC(=O)NS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1
InChIKey: PYMHFYSNBABJNX-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 832.98, ALogP 4.63, HBA 11, HBD 2, PSA 185.56, QED 0.16