lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccccc2F)c1
InChIKey: VICDONOMNXVSDL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) preincubated with enzyme
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 313.29, ALogP 2.68, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCc2ccccc2)c1
InChIKey: NNMOCDJHJWOBLY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) preincubated with enzyme
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 435.87, ALogP 4.78, HBA 6, HBD 1, PSA 86.47, QED 0.43
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2ccc(O)cc2)c1
InChIKey: YCGATGBJHALDLT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 281.27, ALogP 2.34, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): Cc1ccc(-c2nc(O)c(O)c(C(=O)O)n2)cc1Br
InChIKey: WHVBNKJFDMLSTR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase M184V mutant using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.12, ALogP 2.32, HBA 5, HBD 3, PSA 103.54, QED 0.78
Compound (SMILES): CN1CCN(C(=O)C[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)NC2(C#N)CC2)CC1
InChIKey: OADOPEZAMOOIHQ-QFIPXVFZSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.55, ALogP 1.79, HBA 5, HBD 2, PSA 105.54, QED 0.66
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2cccc(F)c2)c1
InChIKey: QKDWURZWFKZKLH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 283.26, ALogP 2.77, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2CCc2ccc(C(=O)NO)cc2)cc1
InChIKey: ODHVUSPRDGLBDO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC8 expressed in baculovirus infected sf9 cells using Boc-Lys-(TFA)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.38, ALogP 4.24, HBA 4, HBD 2, PSA 67.15, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1
InChIKey: QKYBZJLEMOZFFU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHO cells assessed as reduction of [3H]-NE re-uptake preincubated for 10 mins followed by [3H]-NE addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 381.52, ALogP 4.55, HBA 4, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChIKey: KNIIBCIANRMVRA-SXAZAVRTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 615.48, ALogP 5.72, HBA 9, HBD 2, PSA 136.81, QED 0.2
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: CRJOTIVIHHXBSQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC8 expressed in baculovirus infected sf9 cells using Boc-Lys-(TFA)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.35, ALogP 4.04, HBA 4, HBD 2, PSA 67.15, QED 0.53
Compound (SMILES): Cc1ccc(-c2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: LKBZHRSAENXIOI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) preincubated with enzyme
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 279.3, ALogP 2.94, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4F)n3)c2c1
InChIKey: PLGUCBXOJHSJEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) expressed in human U2OS cells assessed as reduction in BAD substrate phosphorylation by ELISA
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 391.41, ALogP 4.14, HBA 6, HBD 2, PSA 92.93, QED 0.53
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)O[C@H](C2(F)CC2)[C@@H]1F
InChIKey: IGZKUFGUJFXVMF-TXPKVOOTSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: IC50 = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 453.4, ALogP 2.94, HBA 7, HBD 2, PSA 111.72, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: JKHAXURJIZDRKK-VHSSKADRSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Fluorescence Polarization Assay (10% DMSO): Ability of VHL ligands to compete for the HIF 1 a binding site on VCB was determined through a fluorescence polarization competition assay as described in Buckley et al. JACS, 2012, 134, 4465-4468, WO 2013/106643, and US 2014-0356322, which are incorporated herein by reference in their entirety for all purposes (10% DMSO).
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 430.53, ALogP 1.22, HBA 6, HBD 3, PSA 111.63, QED 0.64
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(Br)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
InChIKey: QMGHHBHPDDAGGO-IIWOMYBWSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Binding affinity to human full length wild-type IKKepsilon expressed in mammalian expression system
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1093.2
Compound (SMILES): CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1noc2c1ccc1ccccc12
InChIKey: RURJTHFCGUHOQW-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 392.42, ALogP 2.93, HBA 7, HBD 1, PSA 99.25, QED 0.51
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PMKTXPUXWGYQPX-VWLOTQADSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 464.53, ALogP 4.05, HBA 4, HBD 4, PSA 118.01, QED 0.33
Compound (SMILES): COC(=O)Nc1ccc(-c2cnnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1
InChIKey: VQGKRPKUGUYGOV-BULTVDLSSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 581.04, ALogP 5.06, HBA 9, HBD 2, PSA 136.81, QED 0.23
Compound (SMILES): CCCCCN1CCC(c2cccc(O)c2)C1
InChIKey: UXQSBUSPGKCLJW-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 233.35, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Nc1nc2cc(-c3ccc(CCCc4ccccc4)cc3)cc(CCC(=O)O)c2c(=O)n1CC1CCCO1
InChIKey: MYJBZTCPVQPNGD-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum 3D7 plasmepsin II
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 511.62, ALogP 5.02, HBA 6, HBD 2, PSA 107.44, QED 0.31
Compound (SMILES): N#CC1(NC(=O)[C@@H](Cc2cccnc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: KGWCBORIZBPTEG-JOCHJYFZSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.48, ALogP 3.26, HBA 4, HBD 2, PSA 94.88, QED 0.63
Compound (SMILES): Cc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: ROLKCSJSIFETFK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Jarid1A Assay: The enzymatic assay of Jarid1A activity is based upon Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The ability of test compounds to inhibit the activity of Jarid1A was determined in 384-well plate format under the following reaction conditions: 1 nM Jarid1A, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively. The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of plate, followed by the addition of 2 μl of 3 nM Jarid1A to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 309.32, ALogP 2.85, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(CN2CCN(C)CC2)cc1)C(=O)NC1(C#N)CCS(=O)(=O)CC1
InChIKey: NSXOUETVXVPOFT-QFIPXVFZSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 503.67, ALogP 1.17, HBA 7, HBD 2, PSA 122.61, QED 0.55
Compound (SMILES): CCCc1cc(-c2ccc(F)cc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: IGPQRKBKNQMIIM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC8 expressed in baculovirus infected sf9 cells using Boc-Lys-(TFA)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.4, ALogP 3.81, HBA 4, HBD 2, PSA 67.15, QED 0.52
Compound (SMILES): CCN(CCO)Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1
InChIKey: RHAMYMXUVZEEJR-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 398.5, ALogP 2.44, HBA 9, HBD 3, PSA 107.26, QED 0.42
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)s2)n1
InChIKey: YWLNYZXFIAFWSF-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged human recombinant HDAC3 (1 to 428 residues)/N-terminal GST tagged human NcoR2 (395 to 489 residues) expressed in Sf9 insect cells using ZMAL as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 557.71, ALogP 5.09, HBA 10, HBD 1, PSA 107.71, QED 0.18
Compound (SMILES): Cc1ccc(-c2cc(C)nn2Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: JSNKRNRGCDDSLD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC8 expressed in baculovirus infected sf9 cells using Boc-Lys-(TFA)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 321.38, ALogP 3.33, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): COc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: TVFQMRCHDYLPNH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) preincubated with enzyme
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 359.77, ALogP 3.21, HBA 6, HBD 1, PSA 86.47, QED 0.73
Compound (SMILES): Cc1ccc(-c2ccnn2-c2cc(C(=O)O)ccn2)cc1O
InChIKey: FJCLAYNTNLSCOL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) preincubated with enzyme
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 295.3, ALogP 2.65, HBA 5, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): COc1ccc(CC(NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)NC2(C#N)CC2)cn1
InChIKey: XCDSVESMDJKIDL-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 440.5, ALogP 3.27, HBA 5, HBD 2, PSA 104.11, QED 0.56
Compound (SMILES): Clc1ccc([C@@]23CNCC2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-QHDYGNBISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK cells assessed as reduction of [3H]-DA uptake preincubated for 10 mins followed by [3H]5-HT addition measured after 10 mins by scintillation counting method
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2cccc(O)c2)c1
InChIKey: QVSDPEWGBYKEDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) preincubated with enzyme
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 281.27, ALogP 2.34, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): N#CC1(NC(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: OADXAYFUNDLZSN-FQEVSTJZSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 390.49, ALogP 2.75, HBA 4, HBD 3, PSA 108.01, QED 0.57
Compound (SMILES): CCn1nc(C2CC2)cc1Nc1nc(C(=O)NC)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
InChIKey: JNYHQYRTYFSMSQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) expressed in Escherichia coli Rosetta2 DE3 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 500.56, ALogP 4.59, HBA 9, HBD 3, PSA 135.78, QED 0.3
Compound (SMILES): CN(C)CCOc1ccc(Nc2ncc3nc(Sc4ccc(F)cc4)n(C4CCOCC4)c3n2)cc1
InChIKey: YVXVVBRYZHAWFN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using poly (Glu, Tyr) as substrate after 40 mins by kinase-glo plus luminescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 508.62, ALogP 5.15, HBA 9, HBD 1, PSA 77.33, QED 0.33
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(C(F)(F)F)cc2)c1
InChIKey: SPGCFZXNJYGZNU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Jarid1A Assay: The enzymatic assay of Jarid1A activity is based upon Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The ability of test compounds to inhibit the activity of Jarid1A was determined in 384-well plate format under the following reaction conditions: 1 nM Jarid1A, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively. The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of plate, followed by the addition of 2 μl of 3 nM Jarid1A to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 363.3, ALogP 3.56, HBA 5, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2F)c1
InChIKey: DOZDKMPUJLMVHD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) preincubated with enzyme
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 347.73, ALogP 3.34, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccncc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: YKQSNKYYLKARPT-QFIPXVFZSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.48, ALogP 3.26, HBA 4, HBD 2, PSA 94.88, QED 0.63
Compound (SMILES): COc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: SVCKUILRFZXYLH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 325.32, ALogP 2.55, HBA 6, HBD 1, PSA 86.47, QED 0.75
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1
InChIKey: RJXWGPDMMDILGJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 373.42, ALogP 4, HBA 6, HBD 2, PSA 92.93, QED 0.55
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(=O)NO)cc2)cc1
InChIKey: WNDZFLFSVTWZRB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC8 expressed in baculovirus infected sf9 cells using Boc-Lys-(TFA)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 361.32, ALogP 3.99, HBA 4, HBD 2, PSA 67.15, QED 0.55
Compound (SMILES): CO[C@H]1CC[C@H](CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
InChIKey: CSBKUBOVPUXFLO-MAVVKCOWSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 896.51, ALogP 9.44, HBA 11, HBD 3, PSA 172.03, QED 0.07
Compound (SMILES): C1=C/COc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)COC/1
InChIKey: WLSNEPFUAQBBFD-ONEGZZNKSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R signaling in human PBMC assessed as reduction in M-CSF-induced differentiation after 7 days by immunostaining analysis
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 448.52, ALogP 4.42, HBA 8, HBD 1, PSA 81.88, QED 0.59
Compound (SMILES): CCc1nc(CNC(=O)c2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)no1
InChIKey: XBRPSBXARPNOBH-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a buffer containing 20 mM HEPES pH 7.0, 5 μM ATP, 2 mM MgCl2, and 0.025% DDM with 50 nM GRK and either 500 nM bROS or 500 nM soluble substrate tubulin in 5 min reactions. The low salt concentration and DDM were used to maximize GRK activity and disrupt small molecule aggregates from forming, respectively. Reactions were quenched with SDS loading buffer, separated via SDS-PAGE, dried and exposed with a phosphorimaging screen prior to quantification via Typhoon imager, as previously reported (see Thal et al., ACS Chemical Biology 7(11):1830-1839 (2012)). Data was analyzed and inhibition curves were fit via GraphPad Prism.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 518.51, ALogP 2.84, HBA 7, HBD 5, PSA 166.93, QED 0.25
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2cccc(F)c2)c1
InChIKey: RVWFSGMSJSTAIJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Jarid1B Assay: The ability of test compounds to inhibit the activity of Jarid1B was determined in 384-well plate format under the following reaction conditions: 0.8 nM Jarid1B, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively. The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of the plate, followed by the addition of 2 μl of 2.4 nM Jarid1B to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 313.29, ALogP 2.68, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3sc(C(C)C)nc3c2Cl)nc1
InChIKey: SWNWQSKUVNWGJQ-GFUIURDCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.95, ALogP 5.8, HBA 5, HBD 1, PSA 64.11, QED 0.55
Compound (SMILES): CN(C)CCc1cnn(-c2cc(C(=O)O)ccn2)c1OCc1ccc(F)cc1
InChIKey: ALHWXWTUDYISRS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) preincubated with enzyme
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 384.41, ALogP 2.79, HBA 6, HBD 1, PSA 80.48, QED 0.64
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)NC)ncn1-2
InChIKey: PIPOCLOMPZRSLC-CYBMUJFWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to GABA-A alpha1 (unknown origin)
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 372.4, ALogP 3.26, HBA 4, HBD 1, PSA 59.28, QED 0.7
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2ccc(F)c(F)c2)c1
InChIKey: HMFDIJHBCQAEDL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Jarid1A Assay: The enzymatic assay of Jarid1A activity is based upon Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The ability of test compounds to inhibit the activity of Jarid1A was determined in 384-well plate format under the following reaction conditions: 1 nM Jarid1A, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively. The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of plate, followed by the addition of 2 μl of 3 nM Jarid1A to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 301.25, ALogP 2.91, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): O=C(N[C@@H]1CCCNC1)c1cc2cccc(Br)c2s1
InChIKey: LRYYPTVUWGMZQB-SNVBAGLBSA-N
Target: Nicotinic acetylcholine receptor alpha2/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Positive allosteric modulation of human alpha2beta2 nAChR expressed in HEK cells preincubated for 15 mins followed by dihydro-beta-erythroidine hydrobromide addition by fluorometric analysis
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 339.26, ALogP 3.15, HBA 3, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2cccnc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: KGWCBORIZBPTEG-QFIPXVFZSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 410.48, ALogP 3.26, HBA 4, HBD 2, PSA 94.88, QED 0.63
Compound (SMILES): COC(=O)C1(NC(=O)c2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)CCCCC1
InChIKey: MCQIIRWTXAPGJA-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a buffer containing 20 mM HEPES pH 7.0, 5 μM ATP, 2 mM MgCl2, and 0.025% DDM with 50 nM GRK and either 500 nM bROS or 500 nM soluble substrate tubulin in 5 min reactions. The low salt concentration and DDM were used to maximize GRK activity and disrupt small molecule aggregates from forming, respectively. Reactions were quenched with SDS loading buffer, separated via SDS-PAGE, dried and exposed with a phosphorimaging screen prior to quantification via Typhoon imager, as previously reported (see Thal et al., ACS Chemical Biology 7(11):1830-1839 (2012)). Data was analyzed and inhibition curves were fit via GraphPad Prism.
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 548.58, ALogP 3.57, HBA 6, HBD 5, PSA 154.31, QED 0.3
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2ccc(F)cc2F)c1
InChIKey: WTMJZFIQFSYVHA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Jarid1A Assay: The enzymatic assay of Jarid1A activity is based upon Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The ability of test compounds to inhibit the activity of Jarid1A was determined in 384-well plate format under the following reaction conditions: 1 nM Jarid1A, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively. The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of plate, followed by the addition of 2 μl of 3 nM Jarid1A to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 301.25, ALogP 2.91, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): CNC(=O)c1ncc2c(n1)[nH]c1cc(-c3c(C)noc3C)c(OC)cc12
InChIKey: SMYWDSZXWMKRLF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) expressed in Escherichia coli Rosetta2 DE3 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 351.37, ALogP 2.75, HBA 6, HBD 2, PSA 105.93, QED 0.59
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2nc3ccccc3s2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: RPFPLGIAONJHOM-QFIPXVFZSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.57, ALogP 4.48, HBA 5, HBD 2, PSA 94.88, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC1(C#N)CCS(=O)(=O)CC1
InChIKey: ULFKHVBAISSIOJ-QFIPXVFZSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.59, ALogP 3.09, HBA 5, HBD 2, PSA 116.13, QED 0.65
Compound (SMILES): C#CCN(Cc1ccco1)C(=O)Cc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: ANKZJMPLDCCDAO-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 540.56, ALogP 3.77, HBA 5, HBD 4, PSA 132.36, QED 0.25
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(NC(C)=O)nc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: RGNZNWVPZKJPFW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal FLAG-tagged human mTOR (1362 to end residues) using ULight-4E-BP1 peptide as substrate measured after 1 hr by LANCE assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.53, ALogP 4.11, HBA 8, HBD 2, PSA 123.17, QED 0.4
Compound (SMILES): Cc1cc(-c2ccc3c(c2)OCO3)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: BROIJWGKVDSFGU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC8 expressed in baculovirus infected sf9 cells using Boc-Lys-(TFA)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.36, ALogP 2.75, HBA 6, HBD 2, PSA 85.61, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ncc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)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](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: NXGWHVWTEAHKPX-BIPAWCBVSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9/alpha10 nACHR (3:1) expressed in Xenopus laevis oocyte assessed as inhibition of ACh induced channel current measured for 2 to 5 days at -80 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1807.01
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N(CCO)Cc3ccco3)c2)NC(=O)N1
InChIKey: XDRQDASDMMOFJE-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 546.56, ALogP 3.13, HBA 6, HBD 5, PSA 152.59, QED 0.22
Compound (SMILES): O=C(NO)c1ccc(Cn2nc(Cc3ccccc3)cc2-c2ccc(F)cc2)cc1
InChIKey: KDVIHOVAOWATMS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC8 expressed in baculovirus infected sf9 cells using Boc-Lys-(TFA)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.44, ALogP 4.45, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)c(F)c1)C2
InChIKey: YJEFCZJZEASKIO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Activity at DP1 receptor (unknown origin)
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 423.44, ALogP 4.56, HBA 4, HBD 1, PSA 76.07, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(C)C)sc3c2F)nc1
InChIKey: PPXLALYWMYNZHX-GFUIURDCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.49, ALogP 5.28, HBA 5, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)N(C)Cc3cc(C)[nH]n3)c2)NC(=O)N1
InChIKey: VMUHCBLMQWIREU-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a buffer containing 20 mM HEPES pH 7.0, 5 μM ATP, 2 mM MgCl2, and 0.025% DDM with 50 nM GRK and either 500 nM bROS or 500 nM soluble substrate tubulin in 5 min reactions. The low salt concentration and DDM were used to maximize GRK activity and disrupt small molecule aggregates from forming, respectively. Reactions were quenched with SDS loading buffer, separated via SDS-PAGE, dried and exposed with a phosphorimaging screen prior to quantification via Typhoon imager, as previously reported (see Thal et al., ACS Chemical Biology 7(11):1830-1839 (2012)). Data was analyzed and inhibition curves were fit via GraphPad Prism.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 516.54, ALogP 3.27, HBA 5, HBD 5, PSA 147.9, QED 0.27
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n(CCc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: RJFQGJRGMDZGTD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC8 expressed in baculovirus infected sf9 cells using Boc-Lys-(TFA)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.38, ALogP 4.24, HBA 4, HBD 2, PSA 67.15, QED 0.51
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(NCCCN)n3)c2c1
InChIKey: YUSLVKTWCYEISD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) expressed in human U2OS cells assessed as reduction in BAD substrate phosphorylation by ELISA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 325.42, ALogP 2.4, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): CCOC(=O)[C@@H]1CCC(=O)N1
InChIKey: QYJOOVQLTTVTJY-YFKPBYRVSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R in human monocytes assessed as inhibition of CSF1-stimulated MCP release
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 157.17, ALogP -0.17, HBA 3, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): N#CC1(NC(=O)C(Cc2ccc(Cl)nc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: VTRYBGRQIHBWLL-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 444.92, ALogP 3.92, HBA 4, HBD 2, PSA 94.88, QED 0.54
Compound (SMILES): CCCCCCCCCCN1CCC(c2cccc(O)c2)C1
InChIKey: FBOQGLSPTCBDLZ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 303.49, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.59
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(O)CCO4)CC2)ccc1Br
InChIKey: IAWINFXJHUMAAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-OH-DPAT (final concentration: 0.5 nM), 1 ul of a test drug solution, and 149 ul of the h-5-HT1A/CHO membrane preparation (25 ug/well in terms of the amount of the protein) were added into a buffer containing 50 mM Tris-HCl (pH=7.4) and 4 mM CaCl2, and 200 ul in total of the reaction solution was used in the assay. The reaction solution was reacted at room temperature for 30 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper. The glass fiber filter paper was washed twice with 250 ul of 50 mM Tris-HCl (pH=7.4) and then added to a counting vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Receptor binding-derived radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 504.47, ALogP 4.79, HBA 5, HBD 1, PSA 51.16, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(C)n(Cc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: ZWIDESREADJNST-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC8 expressed in baculovirus infected sf9 cells using Boc-Lys-(TFA)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 321.38, ALogP 3.33, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): CCOc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: GTWJZXSSCNHGGN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) preincubated with enzyme
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.8, ALogP 3.6, HBA 6, HBD 1, PSA 86.47, QED 0.68
Compound (SMILES): N#Cc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: WVXRMWSXRNMWLL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) preincubated with enzyme
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 320.31, ALogP 2.42, HBA 6, HBD 1, PSA 101.03, QED 0.77
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)Oc1ccc(-c2ccccc2)cc1
InChIKey: DGMLYRGMJHVKNC-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Synergistic agonist activity at human PPARgamma LBD assessed as biotin-labeled PGC1alpha (130 to 154 residues) co-activator recruitment after 1 hr in presence of 10 uM rosiglitazone by TR-FRET assay
Measurement: EC50 = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 394.47, ALogP 6.1, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): COc1ccc(COc2ccc(CNc3cccc(C(=O)O)c3)cc2)cc1
InChIKey: OEODGXYWIGASDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha in human MIO-M1 cells assessed as increase in thermal stability preincubated for 3 hrs followed by exposure to 45.5 degree C for 10 mins by CETSA
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 363.41, ALogP 4.58, HBA 4, HBD 2, PSA 67.79, QED 0.61
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCCCCC(=O)NO)ccc32)c(O)cc1O
InChIKey: FJZVQTFTHCKMPQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHKAcKAc as substrate
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 469.54, ALogP 3.82, HBA 6, HBD 5, PSA 139.2, QED 0.21
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2COC2)c1
InChIKey: ZDUUJAZQZQAJEO-DENIHFKCSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 465.59, ALogP 3.73, HBA 6, HBD 2, PSA 83.92, QED 0.55
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCCc3ccccc3)cc1OC2(C)C
InChIKey: DDDWBLNFJLSGSY-KOONVYFQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from recombinant mouse Cb2 receptor expressed in HEK293 cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 419.57, ALogP 6.38, HBA 4, HBD 1, PSA 51.05, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)c1C
InChIKey: GFZZUAFZBKEOHV-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 347.42, ALogP 3.98, HBA 2, HBD 3, PSA 87.98, QED 0.62
Compound (SMILES): Cn1ccc2c(Cc3ccc(-c4nccs4)cc3)cc(C(=O)N[C@@H]3CCOC[C@H]3O)nc21
InChIKey: AUKATKSQEIQIBB-TZIWHRDSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat M1 receptor expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization pretreated for 2.5 mins followed by acetylcholine addition and measured after 1 min by Fluo-4-AM dye based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.55, ALogP 3.17, HBA 7, HBD 2, PSA 89.27, QED 0.49
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)cccc1-n1cnc2ccccc2c1=O
InChIKey: TXIUPNHPXDVAAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 506.61, ALogP 4.82, HBA 5, HBD 3, PSA 114, QED 0.32
Compound (SMILES): COc1ccc(Nc2c(NCCCCCC(=O)NO)c(=O)c2=O)cc1
InChIKey: WOGPSXAJPRAXBA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluorogenic HDAC substrate after 15 mins by fluorimetrc method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 347.37, ALogP 1.51, HBA 7, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): Cc1nc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: JWYJAXVOVLDVAL-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 488.64, ALogP 4.15, HBA 7, HBD 2, PSA 96.17, QED 0.47