lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CONC(=O)c1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)ccc1O
InChIKey: FVUBRDNKYNQEOY-UHFFFAOYSA-N
Target: Tryptase beta-2 (SINGLE PROTEIN), Mus musculus
UniProt: P21845
Assay: Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mins by spectrometry
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 383.45, ALogP 2.16, HBA 5, HBD 3, PSA 104.89, QED 0.69
Compound (SMILES): NCC(O)c1cc2ccccc2s1
InChIKey: DBAUVLAWSVALIA-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 193.27, ALogP 1.89, HBA 3, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C)(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O
InChIKey: AGYVUFCSZBFSCZ-COLILSENSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 37500 nM (pChEMBL 4.426000118255615)
Descriptors: MW 1587.83
Compound (SMILES): Nc1ncnc2c1c(SCc1cccnn1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: KJJMYUKNTQNTBJ-AFCLKFOHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 472.48, ALogP -0.69, HBA 13, HBD 3, PSA 194.25, QED 0.37
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccccc23)c1
InChIKey: XRJYQYFHGFNAII-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.29, ALogP 3.35, HBA 3, HBD 1, PSA 37.81, QED 0.7
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(Oc2cc(Cl)cnc2OC)c(Cl)c1
InChIKey: XGHTXKCYYYQBKG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 498.34, ALogP 3.95, HBA 8, HBD 1, PSA 116.71, QED 0.52
Compound (SMILES): N#Cc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccsc3)cc2)CC1
InChIKey: HCQPBJDAJVESML-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D3 receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 444.6, ALogP 4.62, HBA 5, HBD 1, PSA 59.37, QED 0.52
Compound (SMILES): C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CC3CCOCC3)c2c1
InChIKey: MKHOHZXADWZZSW-OAQYLSRUSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 499.61, ALogP 3.86, HBA 6, HBD 3, PSA 96.61, QED 0.34
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc(F)c(F)c1
InChIKey: NQCNEVUKFGBOBT-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 320.32, ALogP 3.31, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): CC(O)Cn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](C)O)cc21
InChIKey: OPCGHXRMUVXXFU-MRTLOADZSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.55, ALogP 2.81, HBA 6, HBD 4, PSA 107.61, QED 0.32
Compound (SMILES): CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1
InChIKey: ZSDNLFAQBBJCBR-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 434.33, ALogP 4.06, HBA 5, HBD 4, PSA 102.93, QED 0.45
Compound (SMILES): CN1CCC(c2cn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)ccc23)CC1
InChIKey: VCWBXUVWZOTQHS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.49, ALogP 2.21, HBA 5, HBD 1, PSA 71.41, QED 0.89
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(C(F)(F)F)cc5)C4)cc3n2)cc1Cl
InChIKey: CJBLRIUWEILRTC-IBGZPJMESA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 530.98, ALogP 6.06, HBA 6, HBD 1, PSA 51.03, QED 0.31
Compound (SMILES): C(=N/Nc1nnc(-c2ccncc2)o1)\c1ccccc1
InChIKey: GEGCOWWPAASWFP-MHWRWJLKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 10590 nM (pChEMBL 4.96999979019165)
Descriptors: MW 265.28, ALogP 2.58, HBA 6, HBD 1, PSA 76.2, QED 0.58
Compound (SMILES): COCCN1CCN(C(=O)[C@H]2CC[C@@H](c3ccc4nc(C)nc(N[C@H](C)c5cc(N)cc(C(F)(F)F)c5)c4c3)CC2)CC1
InChIKey: IADIOFBJGUSKAQ-MZYLBHOOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 598.71, ALogP 5.78, HBA 7, HBD 2, PSA 96.61, QED 0.32
Compound (SMILES): COc1cc(CCn2cnc3sc4c(c3c2=O)CCS(=O)(=O)C4)cc(OC)c1
InChIKey: SELGQMNEAIRGJD-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 420.51, ALogP 2.19, HBA 8, HBD 0, PSA 87.49, QED 0.63
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc5ccccc5s4)n[nH]3)cc2)CC1
InChIKey: VZUFUBXNQMEQQR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 10.51 nM (pChEMBL 7.980000019073486)
Descriptors: MW 431.57, ALogP 5.05, HBA 5, HBD 3, PSA 73.05, QED 0.41
Compound (SMILES): CC(C)(c1cc([C@@]23CCOC[C@@H]2C3)nc(-c2ccc(NC(=S)NCCO)cc2)n1)S(C)(=O)=O
InChIKey: JBSBDFMWCBMKAU-QMHKHESXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.65, ALogP 2.38, HBA 7, HBD 3, PSA 113.44, QED 0.5
Compound (SMILES): COc1cc2c(Nc3ccccc3Cl)c([N+](=O)[O-])cnc2cc1OCCCN(C)Cc1ccccc1
InChIKey: XTCLJHQOYFEPIY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 506.99, ALogP 6.45, HBA 7, HBD 1, PSA 89.76, QED 0.14
Compound (SMILES): COc1ncc(-c2cc(OCCN3CCC(C(C)(C)O)CC3)c3c(c2Cl)COC3)cc1NS(C)(=O)=O
InChIKey: UENFJWKMJCYMOB-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 540.08, ALogP 3.67, HBA 8, HBD 2, PSA 110.22, QED 0.5
Compound (SMILES): O=C(CCNCC1CCCC1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: JYSSZXHZXOHWCO-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 441.63, ALogP 4.17, HBA 7, HBD 3, PSA 78.94, QED 0.48
Compound (SMILES): COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3cccc(C#N)c3)NC(=O)c3ccccn3)C2)cc1
InChIKey: GCXKEZQVMCVYAP-SPQIZYAFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.333 nM (pChEMBL 8.880000114440918)
Descriptors: MW 834.82, ALogP 2.91, HBA 10, HBD 3, PSA 204.73, QED 0.14
Compound (SMILES): CC(C)[C@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: NOVCCZLKNWAHGH-MUUNZHRXSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human full length recombinant His-tagged ABL1 expressed in baculovirus infected Sf9 insect cells using tyrosine 2 peptide as substrate preincubated for 1 hr measured after 2 hrs in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.65, ALogP 5.25, HBA 6, HBD 1, PSA 64.6, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: HTMNTTOOUQZULE-CGVLQJEZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 11.92 nM (pChEMBL 7.920000076293945)
Descriptors: MW 2400.86
Compound (SMILES): CO[C@H]1CCN(c2cc(NC(=O)N3CCCc4cc(CN5CCOCC5=O)c(C=O)nc43)ncc2C#N)C1
InChIKey: YLKSNLRSSLYYOT-FQEVSTJZSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 519.56, ALogP 1.73, HBA 9, HBD 1, PSA 140.99, QED 0.56
Compound (SMILES): COc1c(N2CCN(CNc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: KXCIONFMKNNVNA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-32P-labeled N14Y DNA substrate incubated for 15 mins by PAGE analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 665.75, ALogP 3.97, HBA 11, HBD 3, PSA 158.99, QED 0.23
Compound (SMILES): COc1ccccc1Cc1cc(C)nn(CC(=O)Nc2c(F)cc(Cl)cc2F)c1=O
InChIKey: BEEJCABMLRUKCE-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.84, ALogP 3.72, HBA 5, HBD 1, PSA 73.22, QED 0.64
Compound (SMILES): Clc1ccc(Cc2cc3c(nn2)CCNCC3)cc1
InChIKey: YKNGCWMRKPURKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from recombinant human 5-HT2C receptor transfected in Swiss mouse 3T3 cells after 150 mins by scintillation proximity assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 273.77, ALogP 2.41, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccccc2F)C1=O
InChIKey: LMTZVDNNYVIENW-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.41, ALogP 1.12, HBA 5, HBD 2, PSA 126.64, QED 0.57
Compound (SMILES): [N-]=[N+]=NCC1CCC(c2cc(=O)c3ccc4ccccc4c3o2)CC1
InChIKey: FHODCYLVKAZBMJ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 333.39, ALogP 5.53, HBA 3, HBD 0, PSA 78.97, QED 0.27
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZLKYSNYIRNGQMJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 427.47, ALogP 1.21, HBA 8, HBD 1, PSA 117.83, QED 0.66
Compound (SMILES): CCC(=O)N[C@@H](C)c1ccc(NC(=O)N2CC(c3ccc(N)nc3)C2)cc1
InChIKey: NYJIIHGYENKZTB-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using midazolam as substrate incubated for 40 to 130 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 367.45, ALogP 2.88, HBA 4, HBD 3, PSA 100.35, QED 0.76
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: YVHOGKDIFJVWAW-GGXLMCOZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2303.72
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(/N=N\c4ccccc4C)c3F)cc12
InChIKey: TUUAUXVQULWJPR-RQZHXJHFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as substrate measured after 1 hr using light irradiated compound at 365 nm for 45 mins by Western blot analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 422.4, ALogP 5.22, HBA 6, HBD 2, PSA 104.62, QED 0.43
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccc4c3)cc2N1c1ccccc1
InChIKey: NUHWYFGPJVVHHL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.39, ALogP 4.96, HBA 3, HBD 0, PSA 42.43, QED 0.51
Compound (SMILES): O=C(NCc1cccc(F)c1)Nc1ncc([N+](=O)[O-])s1
InChIKey: DKPAATTVQUQUQM-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) incubated up to 1 hr in presence of fluorescent protein substrate by FRET-based-LC3 cleavage assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.28, ALogP 2.51, HBA 5, HBD 2, PSA 97.16, QED 0.67
Compound (SMILES): CCCNC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCc1ccccc1OC
InChIKey: ALYLTNBFOGSROK-ZHACJKMWSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 425.92, ALogP 4.3, HBA 3, HBD 3, PSA 83.22, QED 0.47
Compound (SMILES): CC(O)(CCc1ccc(N)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: YPJUNXJGTPZPSW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 397.35, ALogP 3.52, HBA 5, HBD 3, PSA 118.49, QED 0.39
Compound (SMILES): Cn1ccc2ccc(-c3cc(Nc4ccccc4S(=O)(=O)Nc4cncnc4)cc4nccnc34)cc21
InChIKey: VCLCDSGCZYTQBM-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 1692 nM (pChEMBL 5.769999980926514)
Descriptors: MW 507.58, ALogP 5.12, HBA 8, HBD 2, PSA 114.69, QED 0.32
Compound (SMILES): C[C@@H](CNC(=O)c1sc2ncc(F)cc2c1N)c1cc(F)c(N2CC3CCC(C2)N3)cc1F
InChIKey: VJOCGQNHTIPWPR-XGNXJENSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 475.54, ALogP 3.77, HBA 6, HBD 3, PSA 83.28, QED 0.52
Compound (SMILES): COc1ccc(CN2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CCN(C)C)C2)c2ccccc12
InChIKey: GVYGMVYIWYRUNW-UHFFFAOYSA-N
Target: Peroxisomal membrane protein PEX14 (SINGLE PROTEIN), Homo sapiens
UniProt: O75381
Assay: Inhibition of biotinylated PEX5-derived ALSENWAQEFLA binding to human N-terminal His-tagged PEX14 (21 to 84 residues) expressed in Escherichia coli BL21 by Alphascreen assay
Measurement: EC50 = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 547.7, ALogP 5.25, HBA 6, HBD 1, PSA 62.63, QED 0.27
Compound (SMILES): CC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1ccc(C)c(F)c1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: TZMRIHASUCILER-VLRJHWBUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged N-terminal GST-tagged human EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells after 30 mins in presence of gamma-[32p-ATP] binding assay
Measurement: IC50 = 107.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 478.47, ALogP 4.56, HBA 7, HBD 2, PSA 117.97, QED 0.2
Compound (SMILES): O=C1COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1
InChIKey: YBIHJNHOIHMJJN-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 433.85, ALogP 3.67, HBA 5, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2F)C(=O)c2ccccc21
InChIKey: WGUSDKWAFHLNSM-JOCHJYFZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.44, ALogP 3.93, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CO)NC(=O)c2ccccc2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: MZVZDZPAFCGSHR-ACRUOGEOSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 630.57, ALogP 1.67, HBA 7, HBD 5, PSA 162.93, QED 0.16
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: XDWWBAXVDRKVQA-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 6.82 nM (pChEMBL 8.170000076293945)
Descriptors: MW 373.38, ALogP 4.6, HBA 2, HBD 1, PSA 48.99, QED 0.71
Compound (SMILES): CC(=O)NC1C/C=C\CCC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: IGSHNEHWEHWPPH-FXBCZZMNSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1878.18
Compound (SMILES): COc1cc(O)c2c(c1)C1=C(c3c(O)c(O)cc(C)c3-c3cc(OC)cc(O)c3C(=O)O)C(=O)C(O)=CC1(C)OC2=O
InChIKey: XINOBOADKPHPEM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 576.51, ALogP 4.06, HBA 11, HBD 6, PSA 200.28, QED 0.19
Compound (SMILES): COc1ccc(Oc2ccc(C(C(C)C)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)cc1
InChIKey: HSNIKRVHDBOQQG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: T1VXA1
Assay: Inhibition of recombinant Schistosoma mansoni sirtuin 2 (21 to 322 residues) expressed in Escherichia coli BL21(DE3) cells using ZMAL as substrate after 1 hr in presence of NAD+ by homogeneous fluorescence based analysis
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 445.53, ALogP 4.22, HBA 9, HBD 2, PSA 125.3, QED 0.43
Compound (SMILES): Nc1nc2[nH]c(C3CC3)c(Cc3cccc(I)c3)c(=O)n2n1
InChIKey: BZABVFPPOIWHIE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 407.21, ALogP 2.07, HBA 5, HBD 2, PSA 89.07, QED 0.65
Compound (SMILES): C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)cc2)CC1
InChIKey: NZIKKCSMHNBNPK-WAOWUJCRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using nickel affinity chromatography by methods commonly used and well known to those skilled in the art. The enzyme assays are carried out in V-bottom 96 well polypropylene plates containing 100 mM Tris-HCl buffer, 1 mM DTT, 0.005% TRITON X-100, 120 mM NaCl. For IDH1 R132H, α-ketoglutarate, NADPH and MnCl2 are included at final concentrations of 300 μM, 2.5 μM and 300 μM respectively. For IDH1 R132C, α-ketoglutarate, NADPH and MnCl2 are included at final concentrations of 100 μM, 10 μM and 100 μM respectively. For IDH2 R172K, α-ketoglutarate, NADPH, and MnCl2 are included at final concentrations of 150 μM, 10 μM and 150 μM respectively. For IDH2 R140Q, α-ketoglutarate, NADPH, and MnCl2 are included at final concentrations of 300 μM, 10 μM, and 100 μM respectively. Final pH=7.0. Test compound, dissolved in DMSO stock, is diluted in the reaction mixture at a final DMSO concentration of 4%. Compounds are tested in dose-response format. The assay is started by addition of enzyme. Enzymes are used at the following final concentrations: IDH1 R132H, 2 nM; IDH1 R132C, 0.5 nM; IDH2 R172K, 1.2 nM; IDH2 R140Q, 1.2 nM and the assay is allowed to continue for the following times: 40 minutes for IDH-1R132C, 60 minutes for IDH-1HR132H and 50 minutes for the IDH-2172K and IDH-2R140Q enzymes. The reaction is quenched by adding ACN (50:50) containing d5-3HG as an internal standard for mass spectrometry analysis and quantitation of reaction product.
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 480.57, ALogP 2.19, HBA 8, HBD 2, PSA 111.13, QED 0.55
Compound (SMILES): CCCC(=O)C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: YQSSRYKRZCNHEC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 396.45, ALogP 1.74, HBA 7, HBD 1, PSA 105.36, QED 0.71
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCCO)CCCC5)n3)cc2F)cn1
InChIKey: FGOJSZMRJXSOEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 452.56, ALogP 4.64, HBA 8, HBD 2, PSA 80.79, QED 0.43
Compound (SMILES): CC(C)c1ccc(COc2cccc(C(=O)C3=C(O)CCCC3=O)c2[N+](=O)[O-])cc1
InChIKey: FROQYABGSNELPQ-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 409.44, ALogP 5.05, HBA 6, HBD 1, PSA 106.74, QED 0.3
Compound (SMILES): CC1(C)[C@@H]2CC[C@@H](CNCc3ccc(C(=O)NO)cc3)[C@H]1C2
InChIKey: JDQKGQWEIJPQSI-ARFHVFGLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 CD2 domain (unknown origin)
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 302.42, ALogP 2.97, HBA 3, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): Cc1ncc(COc2cc(/C=C3\SC(=O)C(C)C3=O)c(Br)c(F)c2O)c(N)n1
InChIKey: VRGUFWUYONWIGG-QCDXTXTGSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 468.3, ALogP 3.37, HBA 8, HBD 2, PSA 115.4, QED 0.52
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1cccc(N2CCCC2)c1.N.N
InChIKey: JDYCCLVVQIKMAV-ZAMYOOMVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 726.76, ALogP 4.76, HBA 9, HBD 4, PSA 187.95, QED 0.04
Compound (SMILES): CCN(c1ccccc1)c1ccc2nc(N)nc(N)c2n1
InChIKey: YFYHIAAYGIAXRD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in consumption of NADPH using 9 uM DHFA as substrate
Measurement: IC50 = 1571 nM (pChEMBL 5.800000190734863)
Descriptors: MW 280.34, ALogP 2.35, HBA 6, HBD 2, PSA 93.95, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NC(CO)C5CC5)c4)cnn3c2)cn1
InChIKey: RLQJYAQKKCLKPP-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full-length recombinant human GST-tagged MARK3 expressed in baculovirus expression system using biotinylated-Cdc25C peptide substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 408.49, ALogP 2.36, HBA 8, HBD 2, PSA 97.34, QED 0.51
Compound (SMILES): CC1OC2(CCN(CCc3cccnc3)CC2)CN(c2ccccc2)C1=O
InChIKey: VHICOZJIGXAXOC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 365.48, ALogP 2.91, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): COc1ccc(-c2nc(NC(=O)C3CCN(Cc4cccc(F)c4)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: GYNHZAHQEFAGJK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 531.65, ALogP 6.48, HBA 6, HBD 1, PSA 63.69, QED 0.28
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cc(Cl)cs4)n[nH]3)cc2)CC1
InChIKey: KGCRHUPPZBGMKB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 0.7991 nM (pChEMBL 9.100000381469727)
Descriptors: MW 373.91, ALogP 4.29, HBA 5, HBD 2, PSA 47.19, QED 0.72
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(N3CCS(=O)(=O)CC3)ccc21
InChIKey: GXAFOFRHJZIMDQ-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 443.53, ALogP 2.41, HBA 7, HBD 1, PSA 101.62, QED 0.59
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/NC(=O)CCc1ccccc1
InChIKey: ZWGYQYQFHZRGQK-YDZHTSKRSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 8 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.86, ALogP 4.08, HBA 4, HBD 2, PSA 83.55, QED 0.36
Compound (SMILES): CCOC(=O)NCCCC(=O)NCCNC(=O)OC(C)(C)C
InChIKey: UQNAGIWVXJZSNK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.39, ALogP 1.15, HBA 5, HBD 3, PSA 105.76, QED 0.58
Compound (SMILES): CCCCc1cn(-c2cccc(S(=O)(=O)Nc3ccccc3C(F)(F)F)c2)nn1
InChIKey: FNALABCQNYPDNM-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of recombinant full length human His-tagged DDX3X expressed in Escherichia coli using dsRNA as substrate measured after 40 mins in presence of ATP by FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.45, ALogP 4.43, HBA 5, HBD 1, PSA 76.88, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: MGONGWWPXOTWKE-FNAHDJPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 694.53, ALogP -0.98, HBA 7, HBD 6, PSA 222.47, QED 0.14
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: WZVWNQYFACUUTQ-ILZSVGFRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Activation of glucagon receptor (unknown origin) transfected in HEK293 cells coinfected with luciferase reporter gene linked CRE element assessed as cAMP accumulation after 5 hrs in presence of luclite substrate by liquid scintillation counting
Measurement: EC50 = 0.0339 nM (pChEMBL 10.470000267028809)
Descriptors: MW 3465.82
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(Cc4ccccc4)C3)cc2oc1=O
InChIKey: HKIDXMKKZYHFEM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in supersomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by spectrofluorimetric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.48, ALogP 4.7, HBA 4, HBD 0, PSA 42.68, QED 0.6
Compound (SMILES): O.O=C1Nc2[nH]nc(C3CCN(c4cnc(C(F)(F)F)cn4)CC3)c2C(O)(C(F)(F)F)C1O
InChIKey: GPSXFPWDANYGPA-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.34, ALogP 1.67, HBA 7, HBD 4, PSA 127.26, QED 0.5
Compound (SMILES): COC(=O)c1ccc2nc(-c3nc[nH]c3C)c(NC3CCCCC3)n2c1
InChIKey: BEWYZTFHZFTSKH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 18130 nM (pChEMBL 4.739999771118164)
Descriptors: MW 353.43, ALogP 3.56, HBA 6, HBD 2, PSA 84.31, QED 0.7
Compound (SMILES): COc1ccc(-c2cnc3cnc(-c4ccc(N5CCN(C)CC5)cc4)cn23)cc1
InChIKey: YKRGWRLZEXMYFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 5251 nM (pChEMBL 5.28000020980835)
Descriptors: MW 399.5, ALogP 3.82, HBA 6, HBD 0, PSA 45.9, QED 0.52
Compound (SMILES): CNC(=O)c1cccc(S(=O)(=O)Oc2ccc(-c3cncn3C3CCN(C(=O)c4ccc(S(C)(=O)=O)cc4)CC3)cc2)c1
InChIKey: UQPBSEALMOAAHW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 622.73, ALogP 3.56, HBA 9, HBD 1, PSA 144.74, QED 0.29
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(-c3ccc(=O)n(C)c3)c(C)cc2n1
InChIKey: UWUWFTJEGAUUKY-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 452.48, ALogP 5.8, HBA 5, HBD 1, PSA 59.81, QED 0.42
Compound (SMILES): O=C1CCCC2=C1C(c1cccs1)N(S(=O)(=O)c1ccc(F)cc1)c1ccccc1N2
InChIKey: TUUZZOZYCWQRHS-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 454.55, ALogP 5.26, HBA 5, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)O)c(F)c2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: KWBBARAYJLLIGX-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 442.52, ALogP 4.38, HBA 6, HBD 2, PSA 87.46, QED 0.59
Compound (SMILES): NCc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(O)cc1
InChIKey: WLVXMVISILIZAR-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 408.46, ALogP 4.19, HBA 5, HBD 3, PSA 96.41, QED 0.42
Compound (SMILES): CCOC1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2)CC1
InChIKey: OWBWVNKOUGLCFO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 357.41, ALogP 1.09, HBA 6, HBD 1, PSA 93.11, QED 0.88
Compound (SMILES): COCc1cc2c(-c3cccc(C(N)=S)c3)cccc2n1C
InChIKey: FGXJPARJKSFJGT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.42, ALogP 3.63, HBA 3, HBD 1, PSA 40.18, QED 0.75
Compound (SMILES): NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3COC(=O)Nc3ccc(F)cc3)c2)s1
InChIKey: ONIDIKXTLZQRNS-SFHVURJKSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 553.66, ALogP 3.58, HBA 8, HBD 2, PSA 135.87, QED 0.44
Compound (SMILES): CC(C)c1noc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)n1
InChIKey: YRBYTDBUEXXBDG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 417.47, ALogP 3.18, HBA 8, HBD 2, PSA 124.75, QED 0.51
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccc(-n4ccnc4)cc3)cnc2N)cc1
InChIKey: STQYODSQNKZRHJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 355.4, ALogP 3.28, HBA 5, HBD 2, PSA 99.82, QED 0.59
Compound (SMILES): CCN(C)C(=O)Oc1cc(C(C)N(C)C)cc2cccnc12
InChIKey: GLDGMAVWKKOQGY-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09660
Assay: Inhibition of rat brain cortex AChE using acetylthiocholine iodide as substrate incubated for 15 mins by spectrophotometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 301.39, ALogP 3.31, HBA 4, HBD 0, PSA 45.67, QED 0.87
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3c(c1)OCO3)cn2[C@H]1CCN(C[C@H]2CO2)C1
InChIKey: TZGYCNCYUBAJMD-KBPBESRZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) in the presence of ATP by caliper mobility shift assay
Measurement: IC50 = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 379.42, ALogP 2.05, HBA 8, HBD 1, PSA 90.96, QED 0.69
Compound (SMILES): O=C(OCCc1ccccc1)N(c1ccccc1)C1CN2CCC1CC2
InChIKey: GUYHTHYSWVZNOT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.46, ALogP 3.97, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2c[nH]cn2)ccc1C(=O)O
InChIKey: RGBWSHOAZSTEHT-ZVBGSRNCSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 351.37, ALogP 2.28, HBA 5, HBD 3, PSA 112.37, QED 0.48
Compound (SMILES): Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1C1CC1
InChIKey: JVSHTWYQKXJQDS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 348.45, ALogP 3.87, HBA 4, HBD 1, PSA 53.4, QED 0.78
Compound (SMILES): Cc1nnc2n1CCN(C(=O)c1ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc1)C2
InChIKey: GTZILCFFHHBZOR-WQRHYEAKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 429.44, ALogP 1.96, HBA 7, HBD 1, PSA 120.41, QED 0.64