lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@@H](c1ccccc1)N(C(=O)c1ccccc1)[C@@H]1CCc2c(F)cccc21
InChIKey: WNBFUMMXKDINGC-FGZHOGPDSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 transfected in HEK293T cells assessed as reduction in menthol-induced calcium influx measured after 60 mins by Fluo-4 AM dye based fluorescence analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 388.44, ALogP 4.18, HBA 2, HBD 1, PSA 63.4, QED 0.71
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(Cl)c3)CC2)nc1-c1ccccc1
InChIKey: IINXCVBTZBRIPU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 143.51 nM (pChEMBL 6.840000152587891)
Descriptors: MW 558.06, ALogP 3.75, HBA 8, HBD 1, PSA 121.8, QED 0.44
Compound (SMILES): Cc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1cnc2ncccc2c1
InChIKey: DLKRAGMIZODNTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 407.5, ALogP 3.34, HBA 6, HBD 2, PSA 89.03, QED 0.48
Compound (SMILES): CC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(Br)cc1)S(C)(=O)=O)[C@H](C)O
InChIKey: FHFXXRFFLJKEGS-WIZPFJGXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human recombinant MDM2 (1 to 150 residue) expressed in Escherichia coli using presence of FITC-labelled compound by fluorescence polarization assay
Measurement: Kd = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1721.91
Compound (SMILES): COc1c(C)c2c(c(O)c1CCCCCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)OC2
InChIKey: KEQNDXGYAJQEND-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as apparent inhibition constant using NAD as substrate by fluorescence assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 485.89, ALogP 5.79, HBA 5, HBD 2, PSA 84.86, QED 0.36
Compound (SMILES): COc1cccc2[nH]c3c(c12)CCN=C3C(=O)O
InChIKey: HSDIVHBEPMALRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using [1-14C]AA as substrate preincubated for 20 mins followed by substrate addition and measured for 30 sec by thin layer chromatography analysis
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 244.25, ALogP 1.61, HBA 3, HBD 2, PSA 74.68, QED 0.84
Compound (SMILES): Cc1ccc(N)cc1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: OSIQUBUVPVLDTN-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 416.53, ALogP 4.36, HBA 6, HBD 2, PSA 87.38, QED 0.61
Compound (SMILES): CC(=O)NCCNCc1cccc(C(=O)N2CCc3c(-c4ccccc4)cccc32)c1
InChIKey: NTVXWEIGUDOQGN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 744.9 nM (pChEMBL 6.130000114440918)
Descriptors: MW 413.52, ALogP 3.78, HBA 3, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): Cc1c(N2CCCCC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1c(F)ccc(F)c1Cl
InChIKey: VDHJPBNFGKNQMK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 594.88, ALogP 6.61, HBA 4, HBD 2, PSA 82.53, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cccc(-c2n[nH]c3cc(C)ccc23)c1
InChIKey: YCMAZDUWLKXRRU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of MEK7 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 277.33, ALogP 3.66, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): Cn1ccc2c(S(=O)(=O)N[C@H]3CCN(CCCc4noc5ccccc45)C3)cccc21
InChIKey: RDXPMJJNBGHREI-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 438.55, ALogP 3.3, HBA 6, HBD 1, PSA 80.37, QED 0.48
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2cccc(C(F)(F)F)c2)c(O)c1
InChIKey: TUGFOURPPWFBHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.32, ALogP 5.01, HBA 3, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): CCOC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(F)cc12
InChIKey: QIDWJDKZIAQFAA-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) by Glosensor reporter gene assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 455.88, ALogP 4.74, HBA 7, HBD 2, PSA 106.85, QED 0.43
Compound (SMILES): CC[C@@H]1CO[C@@](C)(CCO)CN1C(=O)c1cc(OC)c2oc(N[C@H](C)c3cccc(Cl)c3)nc2c1
InChIKey: BTECQOSHYUCFMD-YPXVIYJXSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 502.01, ALogP 5.06, HBA 7, HBD 2, PSA 97.06, QED 0.45
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c1
InChIKey: OKEHOUUCLVZJLA-ZDCRTTOTSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 670.81, ALogP 5, HBA 7, HBD 4, PSA 159.77, QED 0.12
Compound (SMILES): Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN(C)C[C@H]2C)n1
InChIKey: DJSALXFDFCOWBD-UZLBHIALSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 380.54, ALogP 2.83, HBA 6, HBD 0, PSA 48.39, QED 0.81
Compound (SMILES): Cc1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(N[C@@H]3CCCNC3)c2c1
InChIKey: ODJSROVAWUHOPQ-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown origin) expressed in Sf9 insect cells using mini-XBP-1 stem-loop RNA as substrate and measured every 2 mins for 50 mins by FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 605.04, ALogP 5.23, HBA 7, HBD 4, PSA 125.11, QED 0.23
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)C(C)(C)C)c1nnc(C)n1-2
InChIKey: HDPCVSBIBRSBRA-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaScreen assay relative to control
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 441, ALogP 5.8, HBA 6, HBD 0, PSA 60.14, QED 0.52
Compound (SMILES): CCCCOc1ccccc1-c1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIKey: RAPLDRVXYKGMMN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelets incubated for 30 mins using cGMP as substrate by HPLC analysis relative to sildenafil
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 360.42, ALogP 3.95, HBA 5, HBD 1, PSA 72.8, QED 0.53
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2cc1OCCN1CCOCC1
InChIKey: MSJHPOGIVRFQDM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 651.67, ALogP 6.67, HBA 9, HBD 2, PSA 110.83, QED 0.17
Compound (SMILES): COC(=O)CC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: WWOAHRWUVGOMJO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 273.33, ALogP 2.17, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1F)N1CCc2c([nH]c3ccccc23)C1
InChIKey: KEHBIOKXKXSFSB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 309.34, ALogP 3.9, HBA 1, HBD 2, PSA 48.13, QED 0.7
Compound (SMILES): O=C(O)C[C@@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(Br)c1
InChIKey: HODJKXWPFAAILA-IIBYNOLFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.41, ALogP 4.24, HBA 4, HBD 2, PSA 82.53, QED 0.61
Compound (SMILES): COC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2sc(C)nc12
InChIKey: PVZCLDJATOQBFI-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) by Glosensor reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 444.91, ALogP 3.98, HBA 9, HBD 2, PSA 119.74, QED 0.48
Compound (SMILES): COc1cccc2c1c(=O)n(C[C@H]1CC[C@H](C(=O)O)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIKey: OPXFUPAGTLOLPU-WKILWMFISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 515.49, ALogP 4, HBA 7, HBD 1, PSA 114.32, QED 0.53
Compound (SMILES): NCC1Cc2ccccc2CN1
InChIKey: QQDYNQIMTRERLH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]-clonidine from Sprague-Dawley rat alpha2 adrenergic receptor by radioligand binding assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 162.24, ALogP 0.66, HBA 2, HBD 2, PSA 38.05, QED 0.64
Compound (SMILES): COc1cnccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
InChIKey: VFAKGHOLLNEFMN-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 361.41, ALogP 3.17, HBA 6, HBD 3, PSA 95.95, QED 0.49
Compound (SMILES): COc1cccc(CCN2CCN(c3ccccc3-c3cc(C(=O)NCCCN4CCCC4)ccn3)CC2)c1
InChIKey: NCCWWPBMEWLPJJ-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 527.71, ALogP 4.34, HBA 6, HBD 1, PSA 60.94, QED 0.37
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)cncc5[nH]4)c3c2)c1
InChIKey: ZNKPVPGJJADJOU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 591.7, ALogP 6.33, HBA 7, HBD 4, PSA 127.51, QED 0.15
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1
InChIKey: DDSKNUPYSLTOOQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: FRET-displacement assay: FRET assays to determine Ki for the compounds of Table I were carried out as described previously (Lee et al. Analytical Biochemistry 434 (2013) 259-268). In order to prevent leaching of fluorescence impurities from the plastic tube and non-specific binding to sEH inhibitors, the inhibitor stock solution (10 mM, DMSO) was stored in glass vials. In addition, sEH was diluted to desired concentration (20 nM) with sodium phosphate buffer (PB) (100 mM sodium phosphate, pH 7.4, 0.01% gelatin) to avoid loss of protein from non-specific binding to the cuvette surface. All buffer used in this assay was filtered by sterilized filtration unit (Millipore Durapore PVDF Membrane, pore size: 0.22 um).Measurement in 96-Well PlatesAll the measurement for FRET-based displacement assay in 96-well plate format were done in TECAN Infinite M1000 Pro 96 well fluorescence plate reader.Pre-Treatment of 96-Well PlateIn order to prevent non-specific binding of sEH or inhibitor on the 96-well plate, the 96 well plates were pre-incubated with PB with 0.1% gelatin overnight at rt. The gelatin coats the plate and prevents non-specific binding of sEH and sEH inhibitors to the plate. The buffer was discarded and the plate was dried before use.Assay ProcedureThe sEH stock was diluted to the desired concentration (20 nM) by PB (100 mM sodium phosphate, 0.1% gelatin, pH 7.4). ACPU (one equivalent to sEH, 10 mM, Ethanol) was added to the sEH solution and was incubated for 2 h at rt. The sEH-ACPU mixture (20 nM, 100 mM sodium phosphate, 0.1% gelatin, pH 7.4, 150 uL) was added to each well.The baseline fluorescence (F0) (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured after the z-position and gain were optimized automatically by the fluorometers. The z and gain value was noted and will be used for the later fluorescent measurement. Because DMSO has been known to quench fluorescence. 1% DMSO in PB was served as a control (FDMSO). The desired concentration of inhibitors which is the concentration that 100% of sEH was bound to inhibitor, was added at the first well and was further diluted by 2-fold across the rest of the wells. Based on our study, 12 datum points which correspond to 12 different concentrations of the inhibitor, provide significant data to calculate the accurate Ki for the inhibitors. The samples were incubated at 30° C. for 1.5 h. Then, the fluorescence (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured using the z-position and gain values that previously obtained.
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 377.34, ALogP 3.25, HBA 3, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): CN(c1cnc(-c2ccc(-n3nccn3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1
InChIKey: LKUDCBXWRQQJKZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by ELISA-based MSD electrochemiluminescence assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 408.51, ALogP 2.57, HBA 9, HBD 2, PSA 104.88, QED 0.68
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc1OC
InChIKey: OLIHKWFLHDOQRH-WEVVVXLNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.39, ALogP 3.77, HBA 5, HBD 1, PSA 77.77, QED 0.55
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N)c6)nc45)nc23)CC1
InChIKey: LXYGAMIVBAJNPH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 426.49, ALogP 2.29, HBA 8, HBD 3, PSA 128.53, QED 0.4
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1cc2ccc(F)cn2c(=O)c1-c1ccccc1
InChIKey: QGHVFQKTEHYINV-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human 786-O cells assessed as reduction in phosphorylation of AKT at 473 measured after 1 hr by alpha screen assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 400.42, ALogP 3.95, HBA 6, HBD 2, PSA 87.97, QED 0.48
Compound (SMILES): Cc1cc(C(F)(F)F)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCCC4)c3Cl)c2n1
InChIKey: GAUJNVOGXRINCZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma in human CD4+ T cells assessed as inhibition of IL17A secretion after 72 hrs by ELISA
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 519.37, ALogP 6.23, HBA 4, HBD 0, PSA 59.5, QED 0.4
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2n[nH]c3c2CCC2(CC2)C3)COc2ccccc21
InChIKey: NQJJXKGJLLDKJM-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human His/GST-tagged RIPK1 (2 to 257 residues) expressed in insect expression system incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 366.42, ALogP 1.83, HBA 4, HBD 2, PSA 87.32, QED 0.85
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1coc2ccc(Br)cc2c1=O
InChIKey: WWMJGNGNARFWEL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 441.33, ALogP 3.95, HBA 4, HBD 1, PSA 62.55, QED 0.67
Compound (SMILES): O=C(O)CC1(C(=O)NCCc2nc3ccccc3[nH]2)Cc2ccccc2C1
InChIKey: OCFOQGIKBBSXIR-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 363.42, ALogP 2.48, HBA 3, HBD 3, PSA 95.08, QED 0.63
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NN4CCN(C)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: QYUSWNWUSZFQJV-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 574.73, ALogP 3.86, HBA 11, HBD 2, PSA 116.57, QED 0.41
Compound (SMILES): COc1ccc(/C=C/c2cccc3c2oc(=O)n3CC(=O)O)cc1
InChIKey: VKMXKQKSPAFXQV-VMPITWQZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 assessed as reduction in NADPH oxidation using D,L-glyceraldehyde and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 325.32, ALogP 2.86, HBA 5, HBD 1, PSA 81.67, QED 0.73
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2nnc[nH]2)COc2ccccc21
InChIKey: RNETUVJCWHVKSX-QMMMGPOBSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human His/GST-tagged RIPK1 (2 to 257 residues) expressed in insect expression system incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.28, ALogP -0.04, HBA 5, HBD 2, PSA 100.21, QED 0.81
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc2[nH]ccc12
InChIKey: YXDXETXIHNPNDD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant His6-Tev-LRRK2 (1326 to 2527 residues) (unknown origin) using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.41, ALogP 2.57, HBA 6, HBD 2, PSA 92.37, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC(O)C4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: PMOPSSPZFPUDCD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 652.75, ALogP 5.07, HBA 8, HBD 3, PSA 148.4, QED 0.21
Compound (SMILES): CC(C)Nc1c(C(=O)NC[C@@H](F)C(C)(C)O)cnc2sc(-c3cn[nH]c3)cc12
InChIKey: IAAHHXMCVPRARJ-OAHLLOKOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using IPTSPITTTYFFFKKK peptide as substrate in presence of ATP measured after 60 mins by fluorescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 405.5, ALogP 3.35, HBA 6, HBD 4, PSA 102.93, QED 0.48
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(OC3CNC3)nccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: XRVVLMSYWXDFQD-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 420.83, ALogP 0.91, HBA 8, HBD 2, PSA 102.55, QED 0.61
Compound (SMILES): Cc1ccc2[nH]cc(CCNC(=O)c3ccccc3Nc3ccccc3)c2c1
InChIKey: AZYYTQZIXMYIPW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 369.47, ALogP 5.19, HBA 2, HBD 3, PSA 56.92, QED 0.44
Compound (SMILES): CCn1cc(C(=O)N/N=C(\C)c2ccc(OC)cc2)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: FHQGIWJRKRAKFQ-NDZAJKAJSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.66, ALogP 4.78, HBA 8, HBD 1, PSA 80.98, QED 0.27
Compound (SMILES): Cc1cc(C)c(C)c(OCCOCCN[C@H]2CCCC[C@@H]2O)c1.Cl
InChIKey: DNJHWHIVENNFJS-APTPAJQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 321.46, ALogP 2.9, HBA 4, HBD 2, PSA 50.72, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)c2cc3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n2C2CCCC2)c(OC)c1
InChIKey: MYSCCSFDIPYMDY-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin D1 (unknown origin)
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 542.64, ALogP 4.36, HBA 10, HBD 3, PSA 118.46, QED 0.3
Compound (SMILES): CC(=O)NC(C)c1ccc(OCc2ccc(Oc3cccc(OCC4CC4)c3)cn2)cc1
InChIKey: ZKYXRWODSYKCOD-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human N-terminal His6-tagged ACC1 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 432.52, ALogP 5.44, HBA 5, HBD 1, PSA 69.68, QED 0.46
Compound (SMILES): N#Cc1cn(C(=O)C2CC2)c2ccncc12
InChIKey: CHDVBAXRBNEPRE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 211.22, ALogP 1.96, HBA 4, HBD 0, PSA 58.68, QED 0.72
Compound (SMILES): COc1cccc(COc2cc(-c3cnn(C4CCNCC4)c3)cnc2N)c1
InChIKey: JCWLUSDJEBAFQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 379.46, ALogP 3.04, HBA 7, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): C#CCCNC(=O)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: PQLZFFYWTNVMSA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from recombinant human A2AAR expressed in HEK293 cell membranes
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 350.34, ALogP 1.42, HBA 8, HBD 2, PSA 115.17, QED 0.42
Compound (SMILES): CCc1ccc(OCC#Cc2cnc(C(=O)NCC(=O)O)c(O)c2)cc1
InChIKey: MDOOZZDDDTVZTE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 354.36, ALogP 1.59, HBA 5, HBD 3, PSA 108.75, QED 0.68
Compound (SMILES): CO[C@H]1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@@H]1O[C@@]3(C)[C@H](OC)[C@@H](O)[C@H]1O
InChIKey: CVCPLNZYEXWBPN-RSUSOKCHSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 499.52, ALogP 3.24, HBA 8, HBD 3, PSA 107.11, QED 0.34
Compound (SMILES): CCC(=O)c1ccc(-c2cn(-c3ccc(CCN4CCc5cc(OC)c(OC)cc5C4)cc3)nn2)cc1NC(=O)c1cc2ccccc2o1
InChIKey: QSMRLVJZUSQLSC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 in human MCF7/Topo cells assessed as accumulation of substrate Hoechst 33345 stain measured after 2 hrs by fluorometric microplate reader assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 655.76, ALogP 7.14, HBA 9, HBD 1, PSA 111.72, QED 0.15
Compound (SMILES): COC[C@]12C[C@H]1[C@@](CF)(c1cc(/C=C(\F)c3ccc(Cl)cn3)ccc1F)N=C(N)S2
InChIKey: DGFXDPYXKFNNAW-RPXRUMITSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In Vitro Enzymatic BACE1 and BACE2 FRET (Fluorescence Resonance Energy Transfer) Assays: The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequently transfected into mammalian cell lines. These recombinant proteins were further purified using Ni-NTA affinity chromatography (Qiagen). The assay buffer used in these screens was 0.05M acetate, pH 4.5, 8% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.02 nM for BACE1 and 0.64 nM for BACE2) is pre-incubated for one hour with inhibitors, typically in about 1 uL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50 nM) and the combination is incubated for one hour. The FRET assay is terminated by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 590 nm).
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 453.92, ALogP 4.97, HBA 5, HBD 1, PSA 60.5, QED 0.67
Compound (SMILES): COc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2C2=CCCC2(C)C)c1
InChIKey: UKYDVZZBAHFCGT-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 transfected in HEK293 cells assessed as increase in intracellular calcium level incubated for 1 hr by Fluo-8 dye based fluorescence analysis
Measurement: EC50 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 515.63, ALogP 7.65, HBA 4, HBD 1, PSA 68.65, QED 0.3
Compound (SMILES): Cc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1cncc2ccccc12
InChIKey: LISJZJNFNBTSBT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 406.51, ALogP 3.95, HBA 5, HBD 2, PSA 76.14, QED 0.48
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1cccc(-c2ccc(F)cc2)c1)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: LSACLAVWRMJGMI-AHWVRZQESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA as substrate measured after 60 mins by spectrophotometric assay
Measurement: Ki = 55600 nM (pChEMBL 4.25)
Descriptors: MW 493.6, ALogP 4.44, HBA 4, HBD 2, PSA 99.06, QED 0.44
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCc1ccccc1
InChIKey: VTTCINWLVDFNTR-HZJYTTRNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 383.62, ALogP 7.16, HBA 1, HBD 1, PSA 29.1, QED 0.22
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccccc6F)nccc5[nH]4)c3n2)c1)C1CC1
InChIKey: CZERTDSJDNFARZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 489.51, ALogP 5.72, HBA 5, HBD 3, PSA 112.24, QED 0.29
Compound (SMILES): COc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)c(=O)n(C)c2=O)cc1
InChIKey: MTWGIFGCBZIICF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using peptide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 546.52, ALogP 2.87, HBA 10, HBD 2, PSA 146.44, QED 0.34
Compound (SMILES): COCCCNc1ccc([N+](=O)[O-])c2[nH]c(C(=O)NS(=O)(=O)c3ccc(OC)cc3)cc12
InChIKey: RCMLRADKIRRWRL-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 462.48, ALogP 2.65, HBA 8, HBD 3, PSA 152.66, QED 0.24
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1
InChIKey: NKVCNJKTZYHCST-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 389.42, ALogP 4.63, HBA 5, HBD 2, PSA 96.03, QED 0.46
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cncc3ccccc13)CC2
InChIKey: MVLFGUMWWIALGC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 392.89, ALogP 4.06, HBA 4, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): c1cc(-c2ccoc2)c2cc(-c3n[nH]c4ccc(-c5cncc(CNCC6CCCC6)c5)nc34)[nH]c2c1
InChIKey: ZYYOZYJFRGOVSY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 488.6, ALogP 6.71, HBA 5, HBD 3, PSA 95.42, QED 0.23
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OS(=O)(=O)O)cc(O)c12
InChIKey: NTLSJCCPWSJISD-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase expressed in HEK293 cells using L-tyrosine as substrate and DOPA as cofactor by indirect spectrophotometric method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.3, ALogP 1.76, HBA 8, HBD 4, PSA 154.5, QED 0.4
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: WSMNAZIKERTNMW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged recombinant human GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 730.84, ALogP 4.89, HBA 11, HBD 3, PSA 185.99, QED 0.12
Compound (SMILES): O=c1ccc(-c2ccc3cn[nH]c3c2)cn1Cc1cccc(Cl)c1
InChIKey: CDELWNRTTCPMLW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 335.79, ALogP 4.09, HBA 3, HBD 1, PSA 50.68, QED 0.61
Compound (SMILES): N=S1(=O)CCC2(CC1)c1cc(NC(=O)c3cccnc3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIKey: JTLIUTFVVQLNNM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 554.67, ALogP 4.54, HBA 6, HBD 2, PSA 120.29, QED 0.48
Compound (SMILES): O=C(N[C@H]1CCN(C2CCCCC2)CC1(F)F)c1cc(-c2ccc(F)cc2F)on1
InChIKey: YEVQQEZVYANVBI-IBGZPJMESA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 425.43, ALogP 4.39, HBA 4, HBD 1, PSA 58.37, QED 0.74
Compound (SMILES): Cc1nc(NS(C)(=O)=O)nc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)c1C
InChIKey: UTUIDHINDYFYIR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of AR in human LNCAP cells transfected with PSA reporter gene assessed as inhibition of R1881-induced PSA luciferase activity pretreated for 1 hr followed by R1881 addition and measured after 24 hrs by luciferase assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 563.51, ALogP 5.51, HBA 7, HBD 1, PSA 114.2, QED 0.32
Compound (SMILES): c1ccc([C@H]2CCC[C@H](CCN3CCN(c4ccccc4)CC3)C2)cc1
InChIKey: YRTQLIULUQYXGU-GGAORHGYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 348.53, ALogP 5.17, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnc(N)s5)ccc4cn3)ccn2)CC1
InChIKey: BUFVLGIHADJNER-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Kinase Assay: The DYRKIA kinase assay was run using the Ser/Thr 18 peptide Z-lyte assay kit according to manufacturer's instructions (Life Technologies-a Division of Thermo-Fisher). This is a non-radioactive assay using fluorescence resonance energy transfer (FRET) between coumarin and fluorescein to detect kinase activity which is represented as a ratio of coumarin emission/fluorescein emission. Briefly, recombinant DYRKIA kinase, ATP and Ser/Thr peptide 18 were prepared in 1× Kinase buffer to final concentrations of 0.19 μg/mL, 30 μM, and 4 μM respectively. The mixture was allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated ("0% Control") and phosphorylated ("100% control") forms of Ser/Thr 18 served as control reactions. Additionally, an 11-point dose-response curve of Staurosporine (1 uM top) was run to serve as a positive compound control. After incubation, Development Reagent A was diluted in Development Buffer then added to the reaction and allowed to further incubate for one hour at room temperature. The plate was read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 445.55, ALogP 3.34, HBA 8, HBD 2, PSA 100.27, QED 0.5
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1F
InChIKey: SBYZQAAHHFBJRH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR L858R mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 688.12, ALogP 6.4, HBA 11, HBD 2, PSA 153.87, QED 0.08
Compound (SMILES): CC(C)(O)COc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccccc6)c(=O)c45)cc3F)ccnc2c1
InChIKey: DGRCFAYRKDYEMX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4 (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 562.6, ALogP 6.96, HBA 7, HBD 3, PSA 109.36, QED 0.18
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cc1)c1n[nH]c2ccc(-c3cnc4n3CCNC4)cc12
InChIKey: LLVFVEFLMSSDNK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.41, ALogP 3.38, HBA 6, HBD 3, PSA 96.86, QED 0.46
Compound (SMILES): COc1cc(CNC(=O)Nc2snc(OCc3cccnc3)c2C(N)=O)cc(OC)c1
InChIKey: MVSISYMUPRYGFO-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGLPLFVQRTVART substrate in presence of [gamma33P] ATP measured after 20 min
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.49, ALogP 2.55, HBA 8, HBD 3, PSA 137.69, QED 0.46
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc4ccccc4o3)oc12
InChIKey: RCHDZWJHDZYXRQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 402.4, ALogP 5.39, HBA 6, HBD 0, PSA 71.04, QED 0.38
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3nnc(-c4c(OC)ncnc4C4CC4)cc3n([C@@H](C)C3CC3)c2=O)nc1
InChIKey: IMVXEWSCOJOXTA-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 562.66, ALogP 3.3, HBA 12, HBD 1, PSA 154.74, QED 0.3
Compound (SMILES): O=C(Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)CC2)c1cc(O)c(O)c(O)c1
InChIKey: XQLJWQWRTLHKGO-SFHVURJKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Mixed type inhibition of sEH (unknown origin) using varying levels of PHOME as substrate by Dixon plot analysis
Measurement: Ki = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 442.38, ALogP 2.91, HBA 10, HBD 7, PSA 177.14, QED 0.18
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)nccc5[nH]4)c3c2)c1
InChIKey: PHNXUSOSHCQKGM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 403.45, ALogP 4.81, HBA 5, HBD 3, PSA 109.16, QED 0.39
Compound (SMILES): CCCCNc1cc(-c2cccs2)cc2c1c(=O)[nH]c1ccccc12
InChIKey: RFPMTVDTVJUOFI-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (99 to 269 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in Escherichia coli expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.47, ALogP 5.62, HBA 3, HBD 2, PSA 44.89, QED 0.36
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1C1CC1
InChIKey: AGSDLKKFIVSFNC-VIFPVBQESA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 337.36, ALogP 2.93, HBA 7, HBD 2, PSA 105.44, QED 0.76
Compound (SMILES): COc1nc(-c2ncco2)nc(N)c1C(=O)NCc1c(Cl)cccc1Cl
InChIKey: MZALOVKMJUTVDD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of FRET-labelled CA200645 binding to human adenosine 2B receptor expressed in CHO cells incubated for 2 hr by TR-FRET assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 394.22, ALogP 2.96, HBA 7, HBD 2, PSA 116.16, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2nc(-c3ccc(F)c(OC)c3)ccc12
InChIKey: NEZLOYFADJEUGS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 431.43, ALogP 4.15, HBA 5, HBD 3, PSA 109, QED 0.4
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(F)cc6)cncc5[nH]4)c3c2)c1)C1CCC1
InChIKey: BEIJGFFOHXLJMT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 503.54, ALogP 6.11, HBA 5, HBD 3, PSA 112.24, QED 0.26
Compound (SMILES): O=C(CC1CCNCC1)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccsc6)nccc5[nH]4)c3n2)c1
InChIKey: SAHOVLLIVDJBEH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 535.64, ALogP 5.01, HBA 8, HBD 4, PSA 137.16, QED 0.24
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(OC)c(C3=CCCNCC3)c2)n1
InChIKey: AHSGGTMURLDJJM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 339.44, ALogP 3.35, HBA 6, HBD 3, PSA 71.1, QED 0.78
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c3c2CCCCC3=O)c1
InChIKey: RFIBRDFTONIULJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) at 15 degree C by ITC analysis
Measurement: Kd < 10 nM (pChEMBL 8)
Descriptors: MW 433.53, ALogP 3.22, HBA 5, HBD 3, PSA 119.57, QED 0.48