lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: LTTCSHDQYKDWKR-FBVAEJEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells pre-incubated for 10 mins in presence of SAM and SAHH before RCC1-6 addition and measured after 15 mins by fluorescence based SAHH-coupled assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 477.56, ALogP -1.11, HBA 7, HBD 6, PSA 188.08, QED 0.21
Compound (SMILES): O=c1ccc2ccc(Oc3nc(Nc4ccc(N5CCOCC5)c(F)c4)nc4ccsc34)cc2[nH]1
InChIKey: FHNBDCHVFIFFEB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate incubated for 20 mins by Mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.53, ALogP 5.04, HBA 8, HBD 2, PSA 92.37, QED 0.36
Compound (SMILES): c1cnc2c(Nc3ccc4cnccc4c3)n[nH]c2c1
InChIKey: OEWKDSKMXGOOPC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Metabotropic Glutamate Receptor Activity: The disclosed compounds and compositions can be evaluated for their ability to act as a potentiator of metabotropic glutamate receptor activity, in particular mGluR4 activity, by any suitable known methodology known in the art. For example, Chinese Hamster Ovary (CHO) cells transfected with human mGluR4 or HEK cells co-transfected with rat mGluR4 and the G-protein regulated Inwardly Rectifying Potassium channel (GIRK) were plated in clear bottom assay plates for assay in a Hamamatsu FDSS Fluorometric Plate Reader. The cells were loaded with either a Ca2+-sensitive fluorescent dye or the thallium responsive dye and the plates were washed and placed into a suitable kinetic plate reader. For human mGluR4 assays, a fluorescence baseline was established for 3-5 seconds, the disclosed compounds were then added to the cells, and the response in cells was measured. Approximately two and a half minutes later, a concentration of mGluR4 orthosteric agonist (e.g. glutamate or L-AP4) eliciting approximately 20% (EC20) of the maximal agonist response was added to the cells, and the response was measured. Two minutes later, a concentration of mGluR4 agonist (e.g. glutamate or L-AP4) eliciting 80% (EC80) of the maximal agonist response was added to the cells, and the response was measured. For rat mGluR4/GIRK experiments, a baseline was established for approximately five seconds, disclosed compounds were added, and either an EC20 or EC80 concentration of agonist was added approximately two and one half minutes later. Potentiation of the agonist response of mGluR4 by the disclosed compounds was observed as an increase in response to the EC20 concentration of agonist in the presence of compound compared to the response to agonist in the absence of compound. Similarly, antagonism of the agonist response of mGluR4 by the disclosed compounds was observed as a decrease in response to the EC80 concentration of agonist in the presence of compound compared to the response to agonist in the absence of compound.
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 261.29, ALogP 3.25, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): CCC(=O)N(CCN1CCC(Cc2ccccc2)CC1)c1ncccc1F
InChIKey: OHUPAGPURNPZQQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pnetazocin from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.48, ALogP 3.92, HBA 3, HBD 0, PSA 36.44, QED 0.74
Compound (SMILES): CN1CCc2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIKey: AZMODJDXZVARNU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 451.54, ALogP 4.63, HBA 5, HBD 0, PSA 58.81, QED 0.49
Compound (SMILES): C[C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)[C@@H](C1CCCC1)NC(=O)[C@H](CCCCN)NC(=O)CCSCc1cccc(c1)CSCCNC2=O
InChIKey: ULRPADIYCQPIDV-BROOYEFSSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinylated human PCSK9 measured after 2 hrs by Lance Streptavidin Europium based FRET assay
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1455.72
Compound (SMILES): CN1CCC2(CCCN2C[C@H]2O[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: UJBWICUCTXANPU-YKTARERQSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) and S-adenosyl-L-methionine as substrate after 60 mins by rapidfire mass spectrometry analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 402.5, ALogP 0.19, HBA 9, HBD 3, PSA 112.9, QED 0.67
Compound (SMILES): C#CCN1CCCC(COC(=O)Nc2ccccc2)C1
InChIKey: LQJCTZNMHDZMLG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.35, ALogP 2.58, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CC#CCn1c(Nc2ccc(OC(C)C)c(F)c2)nc(=O)n(C(C)C)c1=O
InChIKey: NOIAAZAPMZPBID-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6-BU-1 cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 374.42, ALogP 2.68, HBA 7, HBD 1, PSA 78.15, QED 0.79
Compound (SMILES): O=C(Nc1cnn(-c2csc(C(=O)NC3CNC3)c2)c1)Nc1ccccc1Cl
InChIKey: ZFCITVDGKUVOJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.89, ALogP 2.93, HBA 6, HBD 4, PSA 100.08, QED 0.51
Compound (SMILES): O=C(NO)C1CN(C(=O)c2ccc(I)cc2)CCN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: CVXLMPWUJKRQAU-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum FLN
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 594.23, ALogP 2.07, HBA 5, HBD 2, PSA 107.02, QED 0.32
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)NC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PBHFYWLQYQDDAL-GOBNXBNUSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse c-terminal His6-tagged EphA2 Fc (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-FC addition and measured after 4 hrs by ELISA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 501.75, ALogP 7.57, HBA 3, HBD 2, PSA 75.63, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1
InChIKey: ZBEQKLACMVOCMB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of recombinant human COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based enzyme immunoassay
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 501.49, ALogP 4.85, HBA 5, HBD 3, PSA 119.11, QED 0.36
Compound (SMILES): CC(C)(C)NS(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NOC(=O)CCC(=O)NC(=O)c1ccc2ccccc2n1
InChIKey: UTGZCCWVTUNKCA-PNIUZAESSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 596.71, ALogP 2.81, HBA 9, HBD 3, PSA 156.09, QED 0.2
Compound (SMILES): C=CC(=O)N1CCC[C@@H]1C(=O)NCCc1cc2c(-c3ccnn3C)ccnc2[nH]1
InChIKey: HZOOEMDJXGKULR-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.46, ALogP 1.8, HBA 5, HBD 2, PSA 95.91, QED 0.63
Compound (SMILES): C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2c1ccnc(C(F)(F)F)n1
InChIKey: JWFIEPIJVSHHJT-CYBMUJFWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 445.42, ALogP 4.6, HBA 5, HBD 1, PSA 71.01, QED 0.59
Compound (SMILES): Nc1nc2sc(CCCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)cc2c(=O)[nH]1
InChIKey: UEVAKXKCGSGJIG-AWEZNQCLSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Inhibition of human RFC expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells assessed as reduction in cell proliferation after 96 hrs by CellTiter-blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 478.55, ALogP 2.24, HBA 8, HBD 5, PSA 175.47, QED 0.26
Compound (SMILES): Cc1ccc(-n2cc(COc3cccc4cnc(Nc5cccc(Cl)c5)nc34)nn2)c([N+](=O)[O-])c1
InChIKey: JEPGNFQKCRZPHJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVRRRV as substrate incubated for 40 mins in presence of [gamma33P-ATP] by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 487.91, ALogP 5.4, HBA 9, HBD 1, PSA 120.89, QED 0.24
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)Nc1nc(-c2ccccc2)cs1
InChIKey: UJRJAZDAWUSWRK-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRL2
Assay: Binding affinity to recombinant human N-terminal His6-tagged BAZ1A (1446 to 1516 residues) expressed in Escherichia coli BL21 (DE3) cells by MST assay
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 340.36, ALogP 4.36, HBA 5, HBD 2, PSA 97.16, QED 0.54
Compound (SMILES): CCOC(=O)c1nc2ccccc2nc1Nc1ccc(C(=O)N2CCC(C(=O)OC)CC2C(=O)OC)cc1
InChIKey: JPLHXMFCJGTDTK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of Leishmania major DHFR assessed by NADPH oxidation measured by spectrophotometric method
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 520.54, ALogP 3.12, HBA 10, HBD 1, PSA 137.02, QED 0.37
Compound (SMILES): O=C(NCCN1CCCC1)c1cc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccc(F)cc12
InChIKey: RVCQKSSNZFCRGO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks patch-clamp electrophysiology method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 512.61, ALogP 2.89, HBA 6, HBD 1, PSA 91.84, QED 0.52
Compound (SMILES): CCCCOCCOCCOCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WBHSACVCNRSSRK-AEVYOOLXSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 548.58, ALogP -1.74, HBA 15, HBD 4, PSA 219.47, QED 0.17
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2nc3ccccc3o2)c(Cl)c1
InChIKey: ZGBLFPALCPDVLF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 388.25, ALogP 5.29, HBA 5, HBD 0, PSA 53.08, QED 0.45
Compound (SMILES): CCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OBZUJPUJZTVJCO-WGQQHEPDSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD32 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: O53580
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL32 expressed in Escherichia coli BL21(DE3) cells incubated for 2 hrs in presence of [C14] fatty acid by SDS-PAGE analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 515.55, ALogP 3.08, HBA 11, HBD 4, PSA 175.07, QED 0.19
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)c(N5CCCC5)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: YCVJAMVHRLOSLV-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 520.63, ALogP 6.26, HBA 4, HBD 2, PSA 89.53, QED 0.31
Compound (SMILES): CCOC(=O)CNC(=O)Nc1c2c(nc3c1CCC3)CCC2
InChIKey: ZCPWCAOKNIJLLX-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 303.36, ALogP 1.74, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): C#CCN(C)CCCCCCCCOc1ccc2c(c1)OCCC2=O
InChIKey: GYDMBQVTFUHJLX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 343.47, ALogP 3.94, HBA 4, HBD 0, PSA 38.77, QED 0.45
Compound (SMILES): CCN(CCCCOc1ccc(-c2cc(=O)c3c(O)cc(OCCCCN(CC)Cc4ccccc4)cc3o2)cc1)Cc1ccccc1
InChIKey: ZLKRKOVDOXDQDL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 648.84, ALogP 8.53, HBA 7, HBD 1, PSA 75.38, QED 0.09
Compound (SMILES): Fc1cc(Br)c(F)c(Nc2ncnc3cc4c(cc23)OCCO4)c1
InChIKey: XGZNHPPBJUBKHU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu, Tyr) 4:1 peptide as substrate incubated for 40 mins in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 6.16 nM (pChEMBL 8.210000038146973)
Descriptors: MW 394.18, ALogP 4.19, HBA 5, HBD 1, PSA 56.27, QED 0.66
Compound (SMILES): FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc2cc(-c3cccs3)nn12
InChIKey: MBNYHEXNESETFK-UHFFFAOYSA-N
Target: Far upstream element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AE4
Assay: Inhibition of 6xHis-tagged human FUBP1 expressed in HEK293T cells assessed as reduction in FUBP1 interaction with biotinylated NLC chip immobilized FUSE p21 oligonucleotide incubated for 21 hrs by SPR analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.79, ALogP 5.8, HBA 4, HBD 0, PSA 30.19, QED 0.44
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIKey: LGOJLDBGDGYRCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 15750 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.38, ALogP 3.48, HBA 5, HBD 3, PSA 98.83, QED 0.62
Compound (SMILES): CCCCCn1cc(-c2ccccc2)nc1N.Cl
InChIKey: QGPOWRIQTDNOBU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 229.33, ALogP 3.32, HBA 3, HBD 1, PSA 43.84, QED 0.8
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccccc1
InChIKey: RXVUTUVAGZTMMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 2622 nM (pChEMBL 5.579999923706055)
Descriptors: MW 296.8, ALogP 4.25, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): Cc1c(OCc2ccccc2)c(=O)ccn1CCCCCCNc1ccccn1
InChIKey: QQUBQWRVRFCKMT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE assessed as inhibition constant using acetylthiocholine as substrate measured for 0.5 to 1.5 mins by Ellman's method
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 391.51, ALogP 4.8, HBA 5, HBD 1, PSA 56.15, QED 0.48
Compound (SMILES): CCCCCn1cc(-c2c(C)noc2C)nc1N.Cl
InChIKey: XDRILNZELRIXFI-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 248.33, ALogP 2.93, HBA 5, HBD 1, PSA 69.87, QED 0.83
Compound (SMILES): CC(C)c1ncncc1NC(=O)Nc1cnc(-n2nccn2)c(Cl)c1
InChIKey: GOWKQESOXAJXIS-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 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 358.79, ALogP 2.87, HBA 7, HBD 2, PSA 110.51, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCCC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)c2ccco2)cc1
InChIKey: QHNKYUQDWVFZBK-XWGVYQGASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta5 subunit using Suc-LLVY-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 590.74, ALogP 2.71, HBA 7, HBD 4, PSA 163.68, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(C(F)(F)F)cc3O)nc2-c2ccccc2O)cc1
InChIKey: YBJSLMXSIPTSNC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 86520 nM (pChEMBL 4.059999942779541)
Descriptors: MW 476.44, ALogP 3.68, HBA 7, HBD 3, PSA 131.33, QED 0.41
Compound (SMILES): C#CCn1nc(/C=C/c2c[nH]c3ccc(OC)cc23)oc1=O
InChIKey: FMLVPVUAWFQXKW-QPJJXVBHSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 295.3, ALogP 2.13, HBA 5, HBD 1, PSA 73.05, QED 0.75
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: QCPQCHDYVMUQOG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 cells using kinase substrate22 by mobility shift assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1042.66
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: JVDWTHPBJDWEHM-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 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 135.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 951.48, ALogP 7.49, HBA 12, HBD 3, PSA 188.63, QED 0.07
Compound (SMILES): COc1ccc2c(c1)C1(CCOCC1)c1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: CDIFJUCKYVSPSQ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 477.58, ALogP 4.71, HBA 7, HBD 0, PSA 61.14, QED 0.54
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3cn[nH]c3)ccc12
InChIKey: DHEWVDNFHCVYGN-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 427.43, ALogP 4.2, HBA 5, HBD 4, PSA 94.31, QED 0.39
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2oc(=O)ccc2c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: DFDCAGSGKCUJIL-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 593.66, ALogP 3.75, HBA 8, HBD 2, PSA 160.06, QED 0.14
Compound (SMILES): CC#CC(=O)Nc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c1C
InChIKey: UHRDGYYDBHKNKB-JVDNRXPZSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.54, ALogP 4.58, HBA 3, HBD 4, PSA 103.09, QED 0.33
Compound (SMILES): Cl.N[C@@H]1CCCN(c2ccnc3c(F)cc(-c4c[nH]c5ncc(C(=O)NCc6cccnc6)cc45)cc23)C1
InChIKey: ZPGZLXRLMOJWRQ-VEIFNGETSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 495.56, ALogP 4.17, HBA 6, HBD 3, PSA 112.82, QED 0.34
Compound (SMILES): CCc1cc(C(=O)N[C@@H](C)c2nc(-c3cccc(C)c3)no2)n(C)n1
InChIKey: RXVPXPTYBYDJKE-LBPRGKRZSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 339.4, ALogP 2.83, HBA 6, HBD 1, PSA 85.84, QED 0.77
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cc1cc(=O)oc2cc(N(C)C)ccc12)S(=O)(=O)c1ccc(N)cc1
InChIKey: UDOCQJDXPWUMBL-XZWHSSHBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 620.77, ALogP 3.42, HBA 8, HBD 3, PSA 146.18, QED 0.15
Compound (SMILES): Cn1ccc2c(-c3nc4c(OCC5CCNCC5)c(Cl)cnc4[nH]3)cccc21
InChIKey: OAFKTTQYZUXGPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 3.51 nM (pChEMBL 8.460000038146973)
Descriptors: MW 395.89, ALogP 4.15, HBA 5, HBD 2, PSA 67.76, QED 0.54
Compound (SMILES): O=C(Nc1c[nH]nc1C(=O)Nc1cccnc1)c1cccnc1
InChIKey: JGQWWSFDAAEOAA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 308.3, ALogP 1.7, HBA 5, HBD 3, PSA 112.66, QED 0.68
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CN(C(=O)c1cc[nH]n1)CC3
InChIKey: RRQNMJCZINDASB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 296.33, ALogP 2.1, HBA 3, HBD 2, PSA 74.01, QED 0.76
Compound (SMILES): CNCCCc1c(C(=O)Nc2ccc(C(=O)O)cc2)c(=O)[nH]c2c(NC)cc(F)cc12.O=C(O)C(F)(F)F
InChIKey: KWWCVIYXWVWFML-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 131.11 nM (pChEMBL 6.880000114440918)
Descriptors: MW 426.45, ALogP 2.81, HBA 5, HBD 5, PSA 123.32, QED 0.35
Compound (SMILES): CCn1cc(/C(=N/Nc2nc3ccccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCC[C@H]4C(=O)O)cs3)ccc21
InChIKey: BLEWCDXQEBLXPG-LNECNUOFSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 598.68, ALogP 6.82, HBA 9, HBD 2, PSA 95.64, QED 0.15
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)(C)C)cc1
InChIKey: GAUPKVQHAPDXDP-ONBPZOJHSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Fluorescence Polarization Assay (0.25% DMSO): Ability of VHL ligands to compete for the HIF 1 a binding site on VCB was determined through a fluorescence polarization competition assay as described in Buckley et al. JACS, 2012, 134, 4465-4468, WO 2013/106643, and US 2014-0356322, which are incorporated herein by reference in their entirety for all purposes (0.25% DMSO).
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 548.71, ALogP 3.47, HBA 6, HBD 3, PSA 111.63, QED 0.4
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)COc2c(C)occc2=O)CC1
InChIKey: NOILHVGMSPTCBJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) in presence of NADH and sodium pyruvate measured after 10 mins by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 1.98, HBA 5, HBD 0, PSA 62.99, QED 0.85
Compound (SMILES): CN1CCN(c2nc3ncc(Br)cc3n3nnnc23)CC1
InChIKey: YPOGNINXKRNIAQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 349.2, ALogP 0.58, HBA 8, HBD 0, PSA 75.34, QED 0.64
Compound (SMILES): Cc1cc(-c2ccnc(N)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIKey: WMYGUNXGWVUJSR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using fluorescein-labeled polyGAT peptide substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 381.51, ALogP 3.72, HBA 6, HBD 2, PSA 93.79, QED 0.72
Compound (SMILES): CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1ccc(Cl)cc1F
InChIKey: MXBCVSLLTIRSIL-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Binding affinity to MTH1 in human K562 cells assessed as thermal stabilization preincubated for 30 mins followed by heating at 52 degree C for 3 mins by CETSA-based Western blot analysis
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 389.81, ALogP 4.15, HBA 5, HBD 2, PSA 72.48, QED 0.69
Compound (SMILES): CSc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(C#N)ccc12
InChIKey: MBUFHYIDRFQNFX-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 364.48, ALogP 3.38, HBA 6, HBD 3, PSA 89.42, QED 0.62
Compound (SMILES): COCCCNc1ccnc2c1nc(-c1ccco1)n2C1CCCC1
InChIKey: BMGBYNFHXQAOCE-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 90490 nM (pChEMBL 4.039999961853027)
Descriptors: MW 340.43, ALogP 4.25, HBA 6, HBD 1, PSA 65.11, QED 0.65
Compound (SMILES): O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIKey: PZGSYNNVPNLHQG-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 buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2432 nM (pChEMBL 5.610000133514404)
Descriptors: MW 672.12, ALogP 5.26, HBA 6, HBD 1, PSA 113.51, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(-c3c[nH]c4ncccc34)ncn2)c1
InChIKey: ATYJOJCDZHANCF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 422.47, ALogP 2.57, HBA 6, HBD 3, PSA 129.73, QED 0.44
Compound (SMILES): CCCCNCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1)c1ccc(Cl)cc1
InChIKey: XEMHJRJCGCHWLJ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of full length human Akt3 S472D mutant using GRPRTSSFAEGKK as substrate incubated for 40 mins by scintillation counting method
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 498.1, ALogP 4.66, HBA 6, HBD 1, PSA 61.36, QED 0.46
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cncc(O)c3)oc12
InChIKey: JFOHJNGPAABXQF-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 = 80.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 379.37, ALogP 3.74, HBA 7, HBD 1, PSA 91.02, QED 0.54
Compound (SMILES): CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3-c3ccc(C(N)=O)cc3)ccn2)ccn1
InChIKey: LDHSZULGWGTUOU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of TGF-beta type 1 receptor in mouse NIH3T3 cells expressing Luc-Smad 2/3 measured after 24 hrs incubation by cell based Bright-Glo Luciferase assay
Measurement: IC50 = 2036 nM (pChEMBL 5.690000057220459)
Descriptors: MW 470.53, ALogP 4.54, HBA 8, HBD 3, PSA 128.18, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(C2C(c3ccccc3)=NOC23Cc2ccccc2C3=O)cc1
InChIKey: LXPJJFLQNSDWPH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovine COX-2 by chemiluminescent enzyme method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 417.49, ALogP 3.79, HBA 5, HBD 0, PSA 72.8, QED 0.65
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCOc3ccc(-c4ccnc(N)c4)cc3C2)c1
InChIKey: PWFUQVAPDVWAQX-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 385.43, ALogP 3.63, HBA 5, HBD 2, PSA 104.27, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1F)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: SWCCJWZJURVVSG-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 363.39, ALogP 4.31, HBA 3, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): COc1cc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)cc23)ccc1C(=O)O
InChIKey: BKLMTKOKYKCRDZ-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 481.55, ALogP 5.67, HBA 4, HBD 2, PSA 95.52, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C(N)=O)cc4n3)C2)cc1
InChIKey: BLKUOTRWYXGTQI-GOSISDBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 430.47, ALogP 2.18, HBA 6, HBD 3, PSA 130.31, QED 0.51
Compound (SMILES): CNc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OC
InChIKey: DVWBDPNOOAMAKK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant incubated for 1 hr by isothermal titration calorimetry
Measurement: Kd = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 426.29, ALogP 3.75, HBA 6, HBD 2, PSA 93.46, QED 0.65
Compound (SMILES): C#CCCCCN(CCC)C1Cc2ccccc2C1
InChIKey: LSSXKYXGUAMNCD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R isoform 2 stably expressed in HEK293 cells assessed as inhibition of forskolin-induced increase of cAMP accumulation preincubated for 10 mins followed by forskolin addition by Glosensor cAMP reagent based luminescence assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 255.4, ALogP 3.67, HBA 1, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): CNC1CN(c2nc3ncc(Cl)cc3n3nnnc23)C1
InChIKey: GDZLFSXESWAMER-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 290.72, ALogP 0.13, HBA 8, HBD 1, PSA 84.13, QED 0.72
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3cnc4c(c3)[C@](C)(NC3CCC3)C(=O)N4)ncnc21
InChIKey: BNJFRNUHOJJDBO-DEOSSOPVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-induced AKT phosphorylation at Ser473 residue preincubated for 20 mins followed by anti-IgM stimulation for 30 mins
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 455.53, ALogP 2.98, HBA 9, HBD 2, PSA 123.4, QED 0.47
Compound (SMILES): CNc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1
InChIKey: YRRNUSWUBFQPED-LRDDRELGSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 378.35, ALogP 2.55, HBA 3, HBD 4, PSA 82.26, QED 0.66
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIKey: OTLGXGPWFGYDIA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate by Fluorescence analysis
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 393.84, ALogP 2.94, HBA 7, HBD 3, PSA 124.74, QED 0.36
Compound (SMILES): Cc1[nH]ncc1-c1cccc2c(-c3nc(N[C@@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: LAABYGDZDAENTA-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.46, ALogP 4.51, HBA 5, HBD 4, PSA 94.31, QED 0.37
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Oc4ccc5ccc(=O)[nH]c5c4)c4sccc4n3)cc2)CC1
InChIKey: MQVUPVZQUGOYBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human wild type EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate incubated for 20 mins by Mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.59, ALogP 4.82, HBA 8, HBD 2, PSA 86.38, QED 0.37
Compound (SMILES): CCCCCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: ZMJXCXWSJXRUAN-DTQAZKPQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of HDAC3 in HEK293 cell lysates pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1718 nM (pChEMBL 5.760000228881836)
Descriptors: MW 379.5, ALogP 3.83, HBA 3, HBD 3, PSA 70.23, QED 0.32
Compound (SMILES): O=c1cc(OCCCCCCn2cc(Cn3nnc4ccccc43)nn2)c2ccccc2o1
InChIKey: RGFDSZBGSOOODZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 444.5, ALogP 3.82, HBA 9, HBD 0, PSA 100.86, QED 0.24
Compound (SMILES): CCNC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1
InChIKey: VIYPPSOVHIRKCV-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P27986
Assay: Inhibition on PI3K Kinase Activity: The activity of purified kinase was detected with Kinase-Glo® Plus kinase luminescent assay by measuring the amount of the remaining Kinase in the solution after the kinase reaction was completed. Kinase reaction was performed in a 384-well white plate (Greiner), 1 μL of tested compound or control DMSO was added into each well containing 5 μL reaction buffer [10 mM Tris-HCl pH 7.5, 50 mM NaCl, 3 mM MgCl2.1 mM DTT (dithiothreitol), 0.05% CHAPS (3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfonate, 3-(3-cholaminopropyl)-dimethylamino-1-propanesulfonic acid), and the reaction buffer was supplemented with 12 μM of substrate, D-myo-Phosphatidylinositol-4,5-bisphosphate (4,5-phosphatidyl inositol diphosphate) and 2 μM ATP (adenosine triphosphate). And then 4 μL reaction buffer containing 62.5 nM PI3Kα or non-PI3Kα control was added to initiate the kinase reaction. After reaction was performed for 1 hour at room temperature, 10 μL of Kinase Glo-Plus mixture was added and incubated for 1 hour to quench the reaction. The chemiluminescence value was detected with EnVision 2104 multifunctional microplate reader (Perkinelmer).
Measurement: IC50 = 8.19 nM (pChEMBL 8.09000015258789)
Descriptors: MW 611.65, ALogP 1.87, HBA 10, HBD 2, PSA 137.3, QED 0.41
Compound (SMILES): COc1cc(NC(=O)c2cccc(C(F)(F)F)n2)cc2cn(CCN(C)C)nc12
InChIKey: HWTACRZTNLUBMX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP-1 cells by cell based anti-inflammatory assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 407.4, ALogP 3.27, HBA 6, HBD 1, PSA 72.28, QED 0.68
Compound (SMILES): O=C(O)Cc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1Cl
InChIKey: MGNCLZKGQOQCSQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 433.8 nM (pChEMBL 6.360000133514404)
Descriptors: MW 547.74, ALogP 7.16, HBA 3, HBD 3, PSA 87.66, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(c3ccccn3)CC2)cc1
InChIKey: QJCIEVPMVOLTEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 88.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 403.51, ALogP 0.56, HBA 6, HBD 2, PSA 108.63, QED 0.7
Compound (SMILES): CS/C(=N/C#N)SCc1ccccc1
InChIKey: BMYNUOMHBWFKAH-BENRWUELSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 measured after 60 mins by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 222.34, ALogP 3.12, HBA 4, HBD 0, PSA 36.15, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: COGUZYALRYMQTD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 525.7, ALogP 5.56, HBA 8, HBD 2, PSA 100.36, QED 0.29
Compound (SMILES): O=C(CCCCC(=O)NC(COCc1cn(CCCc2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)nn1)(COCc1cn(CCCc2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)nn1)COCc1cn(CCCc2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)nn1)NC(COCc1cn(CCCc2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)nn1)(COCc1cn(CCCc2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)nn1)COCc1cn(CCCc2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)nn1
InChIKey: HKHNHXVPPORJPS-OBLOVVSZSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Non-competitive inhibition of human recombinant lysosomal alpha-GalA using 4-methylumbelliferyl-alpha-D-glucopyranoside as substrate preincubated for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometry based Lineweaver-Burk plot analysis
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 2184.44
Compound (SMILES): O=C(O)Cc1ccccc1NC(=O)c1cccc(-c2ccc(Cl)cc2)c1
InChIKey: TUOJXDACZUGPFU-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of succinate response by cAMP assay
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 365.82, ALogP 4.89, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): Cc1cccn(-c2ccc(-c3ccc4c(C(=O)NCC5CC5)n[nH]c4c3)c(Cl)c2)c1=O
InChIKey: SHZDYBRYBGENMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length recombinant human N-terminal GST/His6-tagged PAK4 expressed in baculovirus infected sf9 insect cells using tetra LRRWSLG as substrate preincubated for 20 min followed by [gamma33P]ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.91, ALogP 4.48, HBA 4, HBD 2, PSA 79.78, QED 0.49
Compound (SMILES): CC(C)Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1
InChIKey: NLHLTJBMDYFGJM-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.51, ALogP 5.58, HBA 6, HBD 3, PSA 108.06, QED 0.31
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: GZDDCTJSUHGUJR-XFTHAQBFSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6R6I6
Assay: Agonist activity at rat RXFP1 expressed in human HEK296 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 2768.22
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(-c2ncccn2)n1
InChIKey: VZCAYXUOSHCDKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 317.39, ALogP 1.46, HBA 6, HBD 2, PSA 92.93, QED 0.89