lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C1CCCCC1
InChIKey: OTXFTSZZTMLEKQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding Assay: Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. Ford-Rice, 1992, Characterization of the binding of [3H]-(+)-pentazocine to 6 recognition sites in guinea pig brain, Eur. J. Pharmacol. 227, 371-378) with some modifications. Guinea pig brains were homogenized in 10 vols. (w/v) of Tris-HCl 50 mM 0.32 M sucrose, pH 7.4, with a Kinematica Polytron PT 3000 at 15000 r.p.m. for 30 s. The homogenate was centrifuged at 1000 g for 10 min at 4° C. and the supernatants collected and centrifuged again at 48000 g for 15 min at 4° C. The pellet was resuspended in 10 volumes of Tris-HCl buffer (50 mM, pH 7.4), incubated at 37° C. for 30 min, and centrifuged at 48000 g for 20 min at 4° C. Following this, the pellet was resuspended in fresh Tris-HCl buffer (50 mM, pH 7.4) and stored on ice until use.The radioligand used was [3H]-(+)-pentazocine at 5.0 nM and the final volume was 200 μl. The incubation was initiated with the addition of 100 μA of membrane at a final tissue concentration of approximately 5 mg tissue net weight/mL and the incubation time was 150 m. at 37° C. After incubation, the membranes were collected onto pretreated glass fiber filterplate (MultiScreen-FC, Millipore), with polyethylenimine 0.1%. The filters were washed two times with 200 μA of washing buffer (50 mM Tris CI, pH=7.4) and then 25 μl of Ecoscint H liquid scintillation cocktail were added. Microplates were allowed to set for several hours and then quantified by liquid scintillation spectrophotometry (1450 Microbeta, Wallac).
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 370.5, ALogP 3.22, HBA 6, HBD 1, PSA 75.94, QED 0.87
Compound (SMILES): CCNS(=O)(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1
InChIKey: CWXCFIKWIFWHEG-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 476, ALogP 2.62, HBA 6, HBD 1, PSA 87.02, QED 0.59
Compound (SMILES): Cc1cc(Nc2c(N)oc3cnccc23)ccc1Cl
InChIKey: XMVLUDJEPRQDRU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 273.72, ALogP 4.12, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): c1ccc2c(CCn3cnc(-c4cc(-c5c[nH]nn5)ccn4)c3)cccc2c1
InChIKey: MSVYMBSJDYYFOX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL11 expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 366.43, ALogP 4.13, HBA 5, HBD 1, PSA 72.28, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Nc2ccc(F)cc2)c(O)c([N+](=O)[O-])c1
InChIKey: JYHLTIJXWVWYDU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 370.32, ALogP 1.73, HBA 6, HBD 4, PSA 164.66, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)cc1NC(=O)C1(c2cc(NCCCN3CCN(C)CC3)ncn2)CC1
InChIKey: GZCIDSUBIQFYQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of ARAF (unknown origin)
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 630.11, ALogP 5.43, HBA 7, HBD 3, PSA 102.49, QED 0.26
Compound (SMILES): COc1ccc(C(=O)c2cn(CC3CCOCC3)c3c(O)cccc23)cc1
InChIKey: SXDMYMPKIVFCAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB1 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki = 3583 nM (pChEMBL 5.449999809265137)
Descriptors: MW 365.43, ALogP 4.01, HBA 5, HBD 1, PSA 60.69, QED 0.69
Compound (SMILES): COc1cc(Br)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: BLKDIABUNZWHMB-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 404.22, ALogP 3.32, HBA 6, HBD 1, PSA 86.47, QED 0.68
Compound (SMILES): c1cc(-c2ccc(NCCCN3CCCCC3)c(OCCN3CCCCC3)c2)ccc1CN1CCCCC1
InChIKey: VRCXWVOKIOIRNA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed as reduction in amyloid beta (1 to 42) level after 24 hrs by ELISA method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 518.79, ALogP 6.49, HBA 5, HBD 1, PSA 30.98, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)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](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(CCC(N)=O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: XPCLAEZZZWGJKG-IIQVFVSRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 4050.51
Compound (SMILES): CC1NCCc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc21
InChIKey: ANXZOJPKYNUICG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 330.39, ALogP 2.74, HBA 4, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): COc1cc(CCc2cc(NC(=O)N3CCCc4ccc(C=O)nc43)n[nH]2)cc(OC)c1
InChIKey: RZZVBWUSLJOAEN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of TEL-fused FGFR4 cytoplasmic/juxta membrane domain (unknown origin) expressed in mouse Ba/F3 cells assessed as reduction in FGFR4 autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 435.48, ALogP 3.4, HBA 6, HBD 2, PSA 109.44, QED 0.55
Compound (SMILES): CCCC(C)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: PGXKVCTXUZHTHO-ADSZBJKRSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 490.7, ALogP 4.92, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): Cc1cc(C)cc(Nc2cc(NC3CCC3)c3ncc(C(N)=O)n3n2)c1
InChIKey: KHHOUSOYYOKZNO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IL23-stimulated human Kit225 T cells by luciferase reporter assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 350.43, ALogP 3.15, HBA 6, HBD 3, PSA 97.34, QED 0.66
Compound (SMILES): COc1ccc(F)c(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: PUYRUGBORWDDDV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 472.46, ALogP 5.06, HBA 7, HBD 2, PSA 84.85, QED 0.57
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CN(c4cccnc4)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: MOFOELJBPOCBKQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 492.46, ALogP 4.25, HBA 8, HBD 2, PSA 91.75, QED 0.49
Compound (SMILES): Fc1c(Cl)cccc1Cn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: INWJOKORMBHXJB-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PHF8 expressed in baculovirus infected Sf9 cells using H3K9mel-biotin labelled peptide as substrate measured after 15 mins by Lance TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 354.78, ALogP 3.57, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)NCC(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIKey: DJVVWXICNCPOBW-UDTPNQRGSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human Jurkat cell lysate using Suc-RLR-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 418.49, ALogP 1.57, HBA 6, HBD 2, PSA 110.8, QED 0.56
Compound (SMILES): COc1ccc(C(N)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: RDCZEXIASXAKHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant full length human ASK1 expressed in HEK293/AP1-Luc cells assessed as reduction in p38 phosphorylation after 18 hrs by HTRF assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 380.41, ALogP 2.28, HBA 7, HBD 2, PSA 125.02, QED 0.68
Compound (SMILES): O=C(O)c1ccnc(-c2ncn(CC3CC3)c2-c2ccc(F)cc2)c1
InChIKey: CRVQLJOEUPYQFD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected sf9 cells using H3K36me2-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 337.35, ALogP 3.86, HBA 4, HBD 1, PSA 68.01, QED 0.77
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2CC(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: PWXAIRIXMQTTSE-DCFHFQCYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human COR-L105 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 597, ALogP 4.71, HBA 6, HBD 1, PSA 119.29, QED 0.4
Compound (SMILES): C[C@@H]1COC[C@H]2COc3c(nc(N(C)c4ccn[nH]4)nc3C(C)(C)S(C)(=O)=O)N21
InChIKey: IRAFDUYEUVGWMA-NEPJUHHUSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells assessed as reduction in Chk1 phosphorylation at Ser345 residues after 4 hrs by Alexa Fluor 488 staining based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.51, ALogP 1.23, HBA 9, HBD 1, PSA 113.54, QED 0.78
Compound (SMILES): O=C(O)c1ccnc(-c2cn(Cc3ccc(F)cc3)cn2)c1
InChIKey: TYQVGBHPIVDCJP-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 297.29, ALogP 2.83, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): COCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(-c4ncon4)cn23)CC1
InChIKey: ZQNNFKSWYJUNCV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 501.37, ALogP 3.65, HBA 8, HBD 0, PSA 89, QED 0.4
Compound (SMILES): O=C(CCCCCCn1[se]c2ccccc2c1=O)NO
InChIKey: SHTRIUKBACHBBQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using fluorogenic HDAC substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 341.27
Compound (SMILES): Cc1ccc(CN2C(=O)C(=NNC(=O)c3ccc(S(N)(=O)=O)cc3)c3ccccc32)cc1
InChIKey: ZJDMHDUDIVULMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 892.4 nM (pChEMBL 6.050000190734863)
Descriptors: MW 448.5, ALogP 2.32, HBA 5, HBD 2, PSA 121.93, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1
InChIKey: RWOGWGFZPPSAHY-DAFNUICNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by Lineweaver-Burk plot analysis
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 476.41, ALogP 5.39, HBA 5, HBD 1, PSA 77.45, QED 0.43
Compound (SMILES): FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(CC3CCOc4ccccc43)cn2)c1
InChIKey: XZDINZFIWOOKIK-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 labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 426.4, ALogP 4.32, HBA 6, HBD 1, PSA 81.51, QED 0.53
Compound (SMILES): COc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2-c2ccccc2)cc1
InChIKey: CCMWVFHINAQHDU-GYHWCHFESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by Lineweaver-Burk plot analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 437.55, ALogP 4.09, HBA 6, HBD 1, PSA 86.68, QED 0.51
Compound (SMILES): CC(C)CNc1nc(NC(C)(C)C#N)nc(-c2cc(O)ccc2F)n1
InChIKey: SXDPYZOSOGORMF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 344.39, ALogP 3.17, HBA 7, HBD 3, PSA 106.75, QED 0.74
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2ncc(OC)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DBIBGPSRINRNHA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant (696 to end residues) using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 541.66, ALogP 4.67, HBA 9, HBD 2, PSA 96.78, QED 0.21
Compound (SMILES): O=C(NCc1c(F)cccc1F)c1sccc1OCc1ccc(Cl)cc1Cl
InChIKey: KVMCBBWABOUSJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of human SHIP2 (419 to 732 residues) expressed in Escherichia coli by malachite green phosphate assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 428.29, ALogP 5.84, HBA 3, HBD 1, PSA 38.33, QED 0.54
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2ccnc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: OKFOLQBIBWUZIG-PHDIDXHHSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.28, ALogP 4.07, HBA 7, HBD 2, PSA 88.51, QED 0.67
Compound (SMILES): CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(C(O)(c4cccnc4)C(C)C)c3)cc2)CC1
InChIKey: RLRRAQZTOSMYSH-VOTSOKGWSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 490.05, ALogP 5.47, HBA 4, HBD 1, PSA 56.67, QED 0.47
Compound (SMILES): O=S(=O)(Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12)C(F)F
InChIKey: BZAYZAJIZQCRHW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Electrophysiological Assay (EP) (In Vitro Assay): The following patch voltage clamp electrophysiology studies were performed on representative compounds of the invention using human embryonic kidney cells (HEK), permanently transfected with an expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit, grown in culture media containing 10% FBS, 1% PSG, and 0.5 mg/mL G418 at 37° C. with 5% CO2. HEK cells used for the electrophysiology (EP) recordings had a passage number of less than 40 for all studies and were used within three days from the time of plating. NaV1.7 and NaV1.5 cDNAs (NM_002977 and AC137587; SCN5A, respectively) were stably expressed in HEK-293 cells. The β1 subunit was coexpressed in both the NaV1.7 and NaV1.5 cell lines.Sodium currents were measured using the patch clamp technique in the whole-cell configuration using either a PatchXpress automated voltage clamp or manually using an Axopatch 200B (Axon Instruments) or Model 2400 (A-M systems) amplifier. The manual voltage clamp protocol was as follows: Borosilicate glass micropipettes were fire-polished to a tip diameter yielding a resistance of 2-4 Mohms in the working solutions. The pipette was filled with a solution comprised of: 5 mM NaCl, 10 mM CsCl, 120 mM CsF, 0.1 mM CaC12, 2 mM MgCl2, 10 mM HEPES, 10 mM EGTA; and adjusted to pH 7.2 with CsOH. The external solution had the following composition: 140 mM NaCl, 5 mM KCl, 2 mM CaC12, 1 mM MgCl2, 10 mM HEPES; and adjusted to pH 7.4 with NaOH. In some studies, the external sodium was reduced by equimolar replacement with choline. Osmolarity in the CsF internal and NaCl external solutions was adjusted to 300 mOsm/kg and 310 mOsm/kg with glucose, respectively. All recordings were performed at ambient temperature in a bath chamber with a volume of 150 μL. Control sodium currents were measured in 0.5% DMSO. Controls and representative compounds of the invention were applied to the recording chamber through a 4-pinch or 8-pinch valve bath perfusion system manufactured by ALA Scientific Instruments.
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 452.53, ALogP 4.17, HBA 6, HBD 1, PSA 85.59, QED 0.68
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCCc2ccc(F)cc2)CC1
InChIKey: UBNDBTRGSCEYOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEK293T cells by radioligand binding assay
Measurement: Ki = 4431 nM (pChEMBL 5.349999904632568)
Descriptors: MW 443.91, ALogP 6.19, HBA 2, HBD 1, PSA 23.47, QED 0.41
Compound (SMILES): Clc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCSCC2)cc1
InChIKey: RYPWKJPAOIVIDR-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.98, ALogP 5.87, HBA 4, HBD 0, PSA 20.54, QED 0.41
Compound (SMILES): COc1c(Cc2ccc3c(c2)SCCO3)cc([C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)c2c1CCO2
InChIKey: ADOHIJAAUMSPIL-MJALHYBGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidneyl SGLT2 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition measured after 2 hrs by TopCount method
Measurement: IC50 = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 478.54, ALogP 2.2, HBA 8, HBD 3, PSA 97.61, QED 0.6
Compound (SMILES): CCOC(=O)c1c(-c2cc(Br)ccc2F)[nH]c2c1cc(O)c1ccccc12
InChIKey: KBISZUDAMOJRBC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 428.26, ALogP 5.77, HBA 3, HBD 2, PSA 62.32, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)N[C@H](c3ccc(-c4cnccn4)c(Cl)c3Cl)C(F)(F)F)CC2)ncn1
InChIKey: JGWVRMLQMBMNJH-VPTMLEGASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist at recombinant human GHSR1a expressed in HEK293 cells assessed as decrease in IP1 accumulation after 1 hr by IP1-d2-based HTRF assay
Measurement: EC50 = 2164 nM (pChEMBL 5.670000076293945)
Descriptors: MW 670.57, ALogP 7.61, HBA 6, HBD 1, PSA 87.14, QED 0.23
Compound (SMILES): COc1cc2c(=O)n([C@@H](C(=O)N3CC(C#N)C3)C(C)C)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: KOGMMWPHFNPQDE-OAQYLSRUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 818.9 nM (pChEMBL 6.090000152587891)
Descriptors: MW 459.51, ALogP 3.23, HBA 7, HBD 1, PSA 113.24, QED 0.46
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCC2CCC(F)(F)CC2)c1
InChIKey: MBWGIVXATSPGAT-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 337.33, ALogP 3.17, HBA 5, HBD 1, PSA 77.24, QED 0.91
Compound (SMILES): CN(C)CCCn1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: GRMUJVXRUPGPQV-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 274.32, ALogP 1.59, HBA 5, HBD 1, PSA 71.25, QED 0.87
Compound (SMILES): FC1(F)CCC(Nc2nc(Nc3cncc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: LRFCOIWENOAQEZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 505.37, ALogP 5.71, HBA 7, HBD 2, PSA 88.51, QED 0.43
Compound (SMILES): COc1c(-c2ccccc2)oc2c(ccc3ccoc32)c1=O
InChIKey: JANBLZHPNGBWAO-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 292.29, ALogP 4.21, HBA 4, HBD 0, PSA 52.58, QED 0.55
Compound (SMILES): Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(-c3nc(F)ccc3F)n2)c1
InChIKey: NODRFDKTDCPLDT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 440.35, ALogP 4.83, HBA 6, HBD 2, PSA 75.62, QED 0.44
Compound (SMILES): Cc1[nH]nc(N)c1-c1cccc(OC(F)(F)F)c1
InChIKey: TZWCJEQQTGCAPE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.21, ALogP 2.87, HBA 3, HBD 2, PSA 63.93, QED 0.87
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)COC4=O)cc2)cc(OC)c1OC
InChIKey: QFXARAACOLICAC-NYYWCZLTSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 503.51, ALogP 4.3, HBA 8, HBD 1, PSA 109.39, QED 0.25
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1OC(=O)[C@H]1C(C)C)C(C)C)C(=O)O
InChIKey: PDPYJYDVMZXUKQ-ZDEQEGDKSA-N
Target: Proteasome subunit beta type-1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P38624
Assay: Inhibition of yeast 20S proteasome beta1 subunit using fluorescent substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 10150 nM (pChEMBL 4.989999771118164)
Descriptors: MW 356.42, ALogP 0.55, HBA 5, HBD 3, PSA 121.8, QED 0.55
Compound (SMILES): c1ccc(CNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)nc1
InChIKey: MREHETHYKPVGAA-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Biological Assay: To optimize p97 inhibitors, the C-5 trifluoromethylated trifluoromethylated indole 12 was generated as a promising lead structure. In the ADP-Glo assay, it was determined that this compound exhibits a 5.96±1.66 μM IC50 value (Table 1), after which the effect of replacing the CF3 with an SF5-group at the C-5 position as shown for compound 13 was explored. The ADP-Glo assay can be conducted as described in Chou, T.-F.; Bulfer, S. L.; Weihl, C. C.; Li, K.; Lis, L. G.; Walters, M. A.; Schoenen, F. J.; Lin, H. J.; Deshaies, R. J.; Arkin, M. R., Specific inhibition of p97/VCP atpase and kinetic analysis demonstrate interaction between D1 and D2 ATPase domains. J. Mol. Biol. 2014, 426, 2886-2899.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.51, ALogP 4.99, HBA 3, HBD 2, PSA 43.95, QED 0.51
Compound (SMILES): CCn1c(=O)n(Cc2cc(C)no2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: MWUNZTNMRPOPOH-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured after 1 hr by Alexofluor 488-conjugated secondary antibody and Hoechst 33342 staining based assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 418.48, ALogP 1.36, HBA 8, HBD 1, PSA 116.2, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c1
InChIKey: OLOFWDXYPMUPTL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1 as substrate after 10 mins in presence of NADPH by radio-flow detector based analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 391.37, ALogP 4.73, HBA 4, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): Cc1ccc(-c2ccc(Sc3cc(=O)n(O)c(=O)[nH]3)cc2)cc1
InChIKey: FYZHSQSMLKYSON-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of HIV1 reverse transcriptase polymerase activity using 18 nucleotide DNA primer and 100 nucleotide DNA template after 30 mins
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 326.38, ALogP 2.9, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): N#CCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: NDKPKOACXIITRW-OVCLIPMQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant N-terminal His6-tagged human COX-2 expressed in Baculovirus infected Sf21 cells using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 226.24, ALogP 1.53, HBA 3, HBD 2, PSA 81.04, QED 0.61
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccccc4F)n(C)nc3c2=O)CC1)c1ccccc1
InChIKey: PTSGXBFQKPCRMW-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Fluorescence Polarisation (FP) Homogeneous Assay: USP7 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide ubiquitin-Lys-TAMRA substrate (U-558, Boston Biochem). Full-length USP7 was purchased from Boston Biochem (His6-USP7FL, E-519). Unless otherwise stated, all other reagents were purchased from Sigma-Aldrich. Enzymatic reactions were conducted in black flat-bottom polystyrene 384-well plates (Nunc) and 15 μL total volume. USP7 (2.5 nM, 5 μL) was incubated in assay buffer (50 mM HEPES (pH 7.2), 150 mM NaCl, 0.5 mM EDTA, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (5 μl). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using a Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 to 0.1 μM, 8 dp curve). Following incubation at room temperature for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (250 nM, 5 μL). FP was measured every 15 min over a period of 1.5 h (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm.
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 503.58, ALogP 3.48, HBA 7, HBD 1, PSA 93.25, QED 0.43
Compound (SMILES): Cc1csc(NC(=O)Nc2ccnc(Cl)c2)n1
InChIKey: APFPJIWYBJHIHN-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of recombinant His10-tagged ZZ-HCV3C-BRM ATPase-SnAC (636 to 1331 residues) (unknown origin) expressed in insect sf9 cells preincubated for 5 mins followed by pCMV-dR8.91 plasmid and ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 268.73, ALogP 3.14, HBA 4, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): Nc1nc2oc3ccc(C4CCS(=O)(=O)CC4)cc3c(=O)c2cc1C(=O)O
InChIKey: YLXHHSZCWBYDQH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human IKKepsilon (1 to 655 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 388.4, ALogP 1.91, HBA 7, HBD 2, PSA 140.56, QED 0.63
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2cccc(-c3ccccc3)c2)cc1
InChIKey: GJVIERLLMILFBX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to TEV cleavage site-fused-His-tagged BRD4(BD1) (unknown origin) by isothermal-titration calorimetry
Measurement: Kd = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 515.6, ALogP 3.1, HBA 7, HBD 2, PSA 118.85, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CCNC(=O)CCNC(=O)c1ccc(C(=O)O)c(C2c3ccc(O)cc3OC3=CC(=O)C=CC32)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: NRUDKWCWETWQQK-KURBARKFSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Binding affinity to recombinant human HSF1 monomer delta LZ1-3 mutant expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polarization assay
Measurement: EC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 2318.42
Compound (SMILES): Fc1ccc(N2CCN(CCCCOc3ccc4ccccc4c3)CC2)cc1
InChIKey: FKGKEHLIRCJEPY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin uptake at human SERT expressed in HEK293 cells after 15 to 20 mins by microbeta scintillation counting method
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 378.49, ALogP 4.96, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)N3CCc4ccccc43)cc2)cc1
InChIKey: GXNJWSJMKRTTPH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transrepression of recombinant human GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 490.63, ALogP 4.53, HBA 4, HBD 1, PSA 83.55, QED 0.53
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccncc3)cc2)cc1
InChIKey: HYODHXOVVYJCLQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Transrepression of recombinant mouse GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.58, ALogP 3.97, HBA 5, HBD 2, PSA 105.23, QED 0.52
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1
InChIKey: OUIDNXRNIUBSAA-OPEKNORGSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of recombinant Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 437.87, ALogP 6.25, HBA 3, HBD 2, PSA 49.56, QED 0.29
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C=C[C@@](C)(O)C[C@@H]21
InChIKey: PGZISGZFEFJPOZ-WHSLLNHNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human full length CB1 receptor expressed in HEK293 cell membranes after 90 mins by topcount method
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 330.47, ALogP 4.71, HBA 3, HBD 2, PSA 49.69, QED 0.62
Compound (SMILES): Nc1oc2c(-c3ccc(F)cc3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: BIIAFYSYDDAKLC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 371.77, ALogP 5.75, HBA 4, HBD 2, PSA 64.08, QED 0.48
Compound (SMILES): C=C1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(C)=O)[C@H](O)C(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)OC)C(=O)OC[C@H](NC(C)=O)C(=O)O[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: WRGMBKWSZGVFLV-MJZZTYLPSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59215
Assay: Inhibition of recombinant rat Gi coupled mGlu2 receptor expressed in CHO cells assessed as suppression of L-glutamate-induced decrease in cAMP level pretreated for 1 hr followed by L-glutamate/forskolin addition and measured after 30 mins by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 946.07, ALogP -1.04, HBA 15, HBD 5, PSA 285.69, QED 0.1
Compound (SMILES): COc1ccccc1NC(=O)Nc1cc(S(N)(=O)=O)ccc1O
InChIKey: TYTZFKRSGVNIDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 951.3 nM (pChEMBL 6.019999980926514)
Descriptors: MW 337.36, ALogP 1.69, HBA 5, HBD 4, PSA 130.75, QED 0.63
Compound (SMILES): O=C(C1CC1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: MCTKZVHBDQBBTE-OWOJBTEDSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 446.98, ALogP 4.81, HBA 4, HBD 0, PSA 41.37, QED 0.51
Compound (SMILES): CCC(O)CCCCCCCCC(=O)O
InChIKey: GBMPJGRZJKHERD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human FFA1 receptor expressed in HEK293T cells assessed as induction of beta-arrestin-2 recruitment after 15 mins by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): COc1cc2c(=O)n(CCCN(C)C)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: NWCQHSKXXCBBMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 72.97 nM (pChEMBL 7.139999866485596)
Descriptors: MW 380.45, ALogP 3, HBA 6, HBD 1, PSA 72.38, QED 0.52
Compound (SMILES): CNC(=S)NCC1(C)CCc2ccc3ccc(OC)cc3c21
InChIKey: KVGRMJYOMLPHCE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5-HT2C receptor expressed in CHO cell membranes after 60 mins by TopCount scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 314.45, ALogP 3.15, HBA 2, HBD 2, PSA 33.29, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1
InChIKey: BJPLOQHFOHIRRH-LFVJCYFKSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 453.52, ALogP 2.34, HBA 7, HBD 2, PSA 121.24, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NN=C2C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: IOGVSTUWIYEBFB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 101.2 nM (pChEMBL 7)
Descriptors: MW 423.25, ALogP 1.18, HBA 5, HBD 3, PSA 130.72, QED 0.64
Compound (SMILES): CN1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH]5)c4)CC3)CCC2)CC1
InChIKey: IKTPSOBWZZCXTI-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after 90 mins by luminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.66, ALogP 4.7, HBA 4, HBD 2, PSA 37.54, QED 0.54
Compound (SMILES): Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIKey: UXIVWMINNPGARX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Induction of HIV1 His/FLAG-tagged integrase hyper-multimerization expressed in Escherichia coli BL21(DE3) by HTRF assay
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 462.77, ALogP 6.57, HBA 3, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): FC1(F)CC[C@H](Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: PDXMOPYZKDLAPA-NSHDSACASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132C mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 505.37, ALogP 5.71, HBA 7, HBD 2, PSA 88.51, QED 0.43
Compound (SMILES): O=c1cc(Sc2ccc(C(F)(F)F)cc2)[nH]c(=O)n1O
InChIKey: JJECKSIAAGWBER-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase strand transfer activity using 5'-biotin/3'-Cy5-labeled DNA substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.25, ALogP 1.94, HBA 5, HBD 2, PSA 75.09, QED 0.66
Compound (SMILES): CNc1ncc(C(=O)NNc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: REOHRGISVBVLES-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 349.35, ALogP 2.18, HBA 8, HBD 3, PSA 109.38, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc(Nc3cc(=O)n(O)c(=O)[nH]3)cc2)c1
InChIKey: PAYHGQLCBWRTFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 325.32, ALogP 2.19, HBA 6, HBD 3, PSA 96.35, QED 0.64
Compound (SMILES): C[C@H]1O[C@@H]2C[C@](O)([C@H]1O)n1c3ccccc3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)NC4
InChIKey: NEPZGORZKOUWMU-BWNIXSQGSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 455.47, ALogP 3.18, HBA 7, HBD 4, PSA 108.88, QED 0.29
Compound (SMILES): CC1CC(=O)N2CCCc3cc(CCCCN4CCC(c5noc6cc(F)ccc56)CC4)cc1c32
InChIKey: MWGXDVJEZYRXAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserine from serotonin 5-HT2A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 83.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 475.61, ALogP 5.96, HBA 4, HBD 0, PSA 49.58, QED 0.41
Compound (SMILES): Cc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: DBNRSQHWQKIXGR-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 203.2, ALogP 1.27, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CCCN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)CC2C1=O
InChIKey: WKWJMPGMWAQUAL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using RHKKAcAMC as substrate by fluorescence assay
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 446.51, ALogP 2.31, HBA 5, HBD 2, PSA 94.88, QED 0.46
Compound (SMILES): CCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C(C)(CC)C(C)=N5)n3)nc2)CC1
InChIKey: KGVDWEZLAHTJSJ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 490.6, ALogP 6.53, HBA 6, HBD 1, PSA 66.3, QED 0.43