lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@]1(C(=O)O)CNC[C@@H]1CCCB(O)O
InChIKey: NDZPRHZISXYFRQ-XPUUQOCRSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition Assay: Inhibition of arginase I (ARG I) and arginase II (ARG II) by Formula I or Formula II compounds is followed spectrophotometrically at 530 nm. The compound to be tested was dissolved in DMSO at an initial concentration 50-fold greater than its final concentration in the cuvette. 10 μl of the stock solution was diluted in 90 μl of the assay buffer that comprises 0.1M sodium phosphate buffer containing 130 mM NaCl, pH 7.4, to which is added ovalbumin (OVA) at a concentration of 1 mg/ml. Solutions of arginase I and II were prepared in 100 mM sodium phosphate buffer, pH 7.4 containing 1 mg/ml of OVA to give an arginase stock solution at a final concentration of 100 ng/ml.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 216.05
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(NCc4ccncc4)nc3)c(O)cc2Br)C1=O
InChIKey: RNVYPVHISPBALC-GXHLCREISA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 528.39, ALogP 4.2, HBA 9, HBD 2, PSA 117.54, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccccc2)cc1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VRLYQYUGMVXQLS-ZPPTVDNDSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 demyristoylase activity using p53(Myr)-AMC as substrate measured after 3 hrs in presence of NAD+ and trypsin by fluorescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 878.13, ALogP 2.82, HBA 11, HBD 9, PSA 294.45, QED 0.04
Compound (SMILES): O=C(NCc1ncccc1F)c1nc(CCNCc2nc3ccccc3[nH]2)sc1Cl
InChIKey: IMDKPUPZDIHGRY-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 444.92, ALogP 3.47, HBA 6, HBD 3, PSA 95.59, QED 0.36
Compound (SMILES): O=C(CSc1nc2n(-c3ccc(F)cc3)[nH]cc-2c(=O)n1)Nc1ccc(Br)cc1
InChIKey: NIKMWQYDUCMNGX-UHFFFAOYSA-N
Target: Uridine-cytidine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZX2
Assay: Inhibition of C-terminally His6-tagged human UCK2 expressed in Escherichia coli BL21(DE3) cells incubated for 15 mins before ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 474.32, ALogP 3.69, HBA 6, HBD 2, PSA 92.67, QED 0.34
Compound (SMILES): Cn1c(Oc2cccc(-c3cccc(C#N)c3)c2)cc(=O)n(O)c1=O
InChIKey: IBTREUBVKMVHEN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 335.32, ALogP 2.12, HBA 7, HBD 1, PSA 97.25, QED 0.74
Compound (SMILES): c1ccc(CNc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: WABQMWDZLHYQLR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 300.36, ALogP 5.11, HBA 3, HBD 1, PSA 38.06, QED 0.57
Compound (SMILES): Cc1cn(C)c2cc(C(=O)NS(=O)(=O)C3CC3)ccc12
InChIKey: LSQBAAMKFJZQMX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 at -50 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.36, ALogP 1.71, HBA 4, HBD 1, PSA 68.17, QED 0.94
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: OPNQHBIVZDHRID-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 467.51, ALogP 0.66, HBA 8, HBD 1, PSA 125.67, QED 0.47
Compound (SMILES): CC(C)c1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIKey: AJPPQRKAQFRNEF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human Gal4-DBD fused RXRalpha LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.33, ALogP 4.09, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): Cn1ccc2ccc(-c3cc(Nc4ccccc4S(=O)(=O)NCc4cncnc4)cc4nccnc34)cc21
InChIKey: FHKKLQIBTXYWGR-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glycolytic-flux induced fructose-2,6-bisphosphate formation using fructose-6-phosphate as substrate treated with cells prior to glucose stimulation followed by PFK1 and substrate addition and measured at 0.5 mins interval for 45 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.61, ALogP 4.8, HBA 8, HBD 2, PSA 114.69, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)CN(C/C=C/COc1ccc3c(C)c(C)c(=O)oc3c1)CC2
InChIKey: ANDDRXHQHKELJW-AATRIKPKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 435.52, ALogP 4.42, HBA 6, HBD 0, PSA 61.14, QED 0.4
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H]2C[C@H]2c2ccc(F)cc2)CC1
InChIKey: ITRMZYSEZBCBEC-OALUTQOASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity of Compounds in PSA Luciferase Assay: The biological activity of analogs 5-16, 18, 20, 26, JJ-450, and the resolved enantiomers JJ-450A and J-450B was determined and compared to HTS hit 1 (IC50 7.3 μM) and MDV3100 (IC50 1.1 μM) using the Dual-Glo luciferase system (Promega, WI, USA) in C4-2-PSA-rl cells, which were generated by transfection with PSA6.1-luc and pRL-TK followed by stable selection using G418 and puromycin. C4-2-PSA-rl stable cells were cultured in RPMI 1640 medium with 10% FBS, 1% penicillin-streptomycin, 1% L-glutamine, 10 mg/mL puromycin, and 50 mg/mL G418. C4-2-PSA-rl cells were seeded in 24-well plates such that they reached 75-80% cell monolayer density after 24 h. C4-2-PSA-rl cells were then treated for 24 h with 0, 0.2, 0.8, 3.2, 12.8, or 25 μM of each compound dissolved in DMSO (0.8% DMSO/well) in the presence of 1 nM synthetic androgen R1881, with each experimental condition in triplicate. The cells were also treated in parallel with 12.8 μM compound 1 and 12.8 μM MDV3100 as positive controls. Each compound was tested in at least two independent experiments. Luciferase activity was assayed using the Dual-Luciferase® Reporter Assay System (Promega) using LMax II Microplate Reader (Molecular Devices). The luciferase assay results were acquired using SoftMax Pro5.45 software (Molecular Devices) and analyzed using GraphPad Prism. PSA6.1-luc activity was normalized to the Renilla luciferase activity. Relative luciferase activity was calculated as the quotient of androgen-induced PSA-firefly/Renilla luciferase activity. Since PSA promoter activity correlates to AR transcriptional activity, inhibition of AR will result in decreased PSA-luciferase activity. IC50 values were calculated using GraphPad Prism and data represent the mean and SD of 2-6 independent experiments.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.87, ALogP 4.24, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COc1cc(/C=C2\Sc3ccccc3C2=O)c(Br)cc1O
InChIKey: NWFKSCJJBZDGNE-CHHVJCJISA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 <= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 363.23, ALogP 4.49, HBA 4, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): COc1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1.Cl
InChIKey: AVRHOZJIMGJSDK-PYDDSSFOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 504.59, ALogP 5.73, HBA 8, HBD 1, PSA 86.45, QED 0.21
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(OC)c2)c([C@H]2CCCOC2)cn1
InChIKey: APSOPISMEDAYTH-LBPRGKRZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ and 4% HSA by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 358.4, ALogP 2.92, HBA 6, HBD 2, PSA 94.6, QED 0.85
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)cc3C#N)sc2n1
InChIKey: NOIXEOPPDKDGTN-UHFFFAOYSA-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 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 446.58, ALogP 2.97, HBA 7, HBD 3, PSA 107.07, QED 0.56
Compound (SMILES): CN(C(=O)N1CCOC(c2ccccc2)C1)[C@@H]1CCN(C#N)C1
InChIKey: JUYNZYKPGFMBGM-AAFJCEBUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 314.39, ALogP 1.67, HBA 4, HBD 0, PSA 59.81, QED 0.78
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(C(O)CN4CCNC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIKey: WPAXHVDZIROVIQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 503.56, ALogP 3.4, HBA 9, HBD 3, PSA 137.75, QED 0.31
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2NCCCN)c1
InChIKey: ZRTWUBWXIGHVET-QGZVFWFLSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed in Spodoptera frugiperda insect cells using STK S2 peptide substrate and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 404.51, ALogP 4.01, HBA 5, HBD 3, PSA 89.27, QED 0.47
Compound (SMILES): S=c1cc(-c2cccc(Cl)c2)oc2c1ccc1ccccc12
InChIKey: HKZNACOYQJLQLO-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 15 mins by fluorometry
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 322.82, ALogP 6.64, HBA 2, HBD 0, PSA 13.14, QED 0.29
Compound (SMILES): C[C@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc4c(c3)OCO4)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIKey: UXCPBJBIENWPCS-ARMAUAIUSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 823.85, ALogP 1.58, HBA 10, HBD 4, PSA 205.02, QED 0.31
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(CN3CCc4ccccc4C3)cc21.O=C(O)C(F)(F)F
InChIKey: UBWVEHUYLMEIJC-LBYXUWKHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 552.72, ALogP 4.44, HBA 5, HBD 3, PSA 98.9, QED 0.4
Compound (SMILES): O=c1oc2ccc(Cl)cc2n1CCN1CCCCCC1
InChIKey: HTOCZAQZHVZMBE-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma2 receptor (unknown origin) incubated for 120 mins by scintillation counting method
Measurement: Ki = 651.6 nM (pChEMBL 6.190000057220459)
Descriptors: MW 294.78, ALogP 3.12, HBA 4, HBD 0, PSA 38.38, QED 0.87
Compound (SMILES): Cn1cc(-c2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)NS(C)(=O)=O)cc21
InChIKey: WOSBEAAHEOZUHX-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 after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 412.39, ALogP 3.43, HBA 5, HBD 1, PSA 77.4, QED 0.71
Compound (SMILES): Cc1cc2nccn2cc1Nc1ncc2c(n1)n([C@H]1CC[C@H](O)CC1)c(=O)n2C
InChIKey: WBQASYSJQIQHQU-HDJSIYSDSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 393.45, ALogP 2.31, HBA 9, HBD 2, PSA 102.27, QED 0.55
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: JHOKIQJYRKLVGP-OECBGXFDSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1681.96
Compound (SMILES): Cc1c(C(=O)N2CCC3(CCCCN3C(=O)OC(C)(C)C)C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: WPGSUXRZSVCCIZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 498.61, ALogP 3.48, HBA 8, HBD 1, PSA 113.42, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCSCC3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: KGDLHJBGMSPNDF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of Sprague-Dawley rat 5-LOX assessed as calcium ionophore A23187-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition and measured after 30 mins by ELISA
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 462.98, ALogP 3.03, HBA 6, HBD 1, PSA 98.29, QED 0.64
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1
InChIKey: SYMILEXMAHCATG-CQSZACIVSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 1 mM of ATP by TR-FRET assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 514.51, ALogP 4.22, HBA 8, HBD 2, PSA 116.07, QED 0.39
Compound (SMILES): O=C1NCCc2cc(-c3c[nH]c4ncc(-c5ccc(S(=O)(=O)NC6CC6)cc5)cc34)ccc21
InChIKey: HTSMDKPRBZATKR-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 < 10 nM (pChEMBL 8)
Descriptors: MW 458.54, ALogP 3.62, HBA 4, HBD 3, PSA 103.95, QED 0.42
Compound (SMILES): Cc1cccn2c(=O)cc(CSc3nnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)nc12
InChIKey: ZNOVPQNCMKYIIO-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 492.51, ALogP 4.81, HBA 8, HBD 2, PSA 101.28, QED 0.31
Compound (SMILES): CN(CCN(C)C(=O)n1cccn1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: JZCSJUKKBQNHDL-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of FP-rhodamine probe binding to ABHD6 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 378.48, ALogP 3.49, HBA 5, HBD 0, PSA 50.6, QED 0.6
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4CN(CC(C)(C)O)CCO4)c2)COC3)cnc1OC
InChIKey: ORYFQMZJJLEVHU-OAQYLSRUSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/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 551.66, ALogP 2.03, HBA 10, HBD 2, PSA 128.68, QED 0.4
Compound (SMILES): NC(=O)[C@H](CO)NC(=O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: DBJQFSGRMNBLCL-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 545.55, ALogP 0.16, HBA 11, HBD 3, PSA 164.62, QED 0.36
Compound (SMILES): CN1c2ccc(OC(=O)NCCCCCCN3CCCCC3)cc2CN2CCc3ccccc3C21
InChIKey: GHSNUWWKAOQNSM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 476.67, ALogP 5.33, HBA 5, HBD 1, PSA 48.05, QED 0.52
Compound (SMILES): Cc1cccc2c1C1=NCCCN1C(=S)S2
InChIKey: DTQBFVCDRLUECE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.38, ALogP 2.84, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3nncc3CN(C)C)ccc2Br)C1
InChIKey: YXBGJFLOHLGYIE-ZDUSSCGKSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 485.41, ALogP 1.77, HBA 7, HBD 1, PSA 100.43, QED 0.64
Compound (SMILES): Cc1c(C(=O)N2Cc3ccccc3C[C@H]2C(=O)NC(C)(C)C)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: DIXYLHWYXOMWHH-NRFANRHFSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 474.57, ALogP 2.23, HBA 6, HBD 2, PSA 112.98, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccnc(F)c3)n2)n(C2CCCCC2)n1
InChIKey: CIOBUWQLMLGJEN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 1337 nM (pChEMBL 5.869999885559082)
Descriptors: MW 384.42, ALogP 2.52, HBA 8, HBD 1, PSA 103.41, QED 0.68
Compound (SMILES): Oc1cccc(-c2nccc(C34CCOCC3C4)n2)c1
InChIKey: AEIPQWQRUBJPGJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.32, ALogP 2.53, HBA 4, HBD 1, PSA 55.24, QED 0.91
Compound (SMILES): CN1CCC(Oc2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)CC1
InChIKey: SFJDBLUTKNOEFD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 ARC5-SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 510.61, ALogP 2.28, HBA 7, HBD 1, PSA 85.01, QED 0.68
Compound (SMILES): COc1cc(C(CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc2nnn(C)c12
InChIKey: VVWDXVKKAYFKNL-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus infected Sf9 insect cells by isothermal titration calorimetry
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 508.6, ALogP 3.71, HBA 7, HBD 1, PSA 114.62, QED 0.37
Compound (SMILES): CC(=O)CC(c1ccc(I)cc1)c1c(O)c2ccccc2oc1=O
InChIKey: PFHMVMIFNQXMFI-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence-based assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 434.23, ALogP 4.21, HBA 4, HBD 1, PSA 67.51, QED 0.49
Compound (SMILES): CCCCCCCCCCCCNn1nnc2ccccc21
InChIKey: ZWNNGEGCWHDMRD-UHFFFAOYSA-N
Target: Cytochrome P450 4Z1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W10
Assay: Inhibition of CYP4Z1 (unknown origin) in human HepG2 cell membranes transduced with lentiviral vector using luciferin-benzyl ether as substrate preincubated with NADPH for 30 mins followed by substrate addition and measured after 10 mins by P450-glo luciferase based luminescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 302.47, ALogP 4.9, HBA 4, HBD 1, PSA 42.74, QED 0.57
Compound (SMILES): O=C(Cn1c2ccccc2c2ccccc21)NCc1ccccc1
InChIKey: JLQWGWFPMLKAGU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 4.11, HBA 2, HBD 1, PSA 34.03, QED 0.6
Compound (SMILES): COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)NCCN(C)C)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: MUBBPBZRFJGZEU-XSPPBVGUSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 30 mins in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 669.86, ALogP 2.54, HBA 9, HBD 6, PSA 160.82, QED 0.18
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCOc2cncc(Cl)c2)CC1
InChIKey: MQJQYLQPSMPNAA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 384.87, ALogP 3.05, HBA 4, HBD 1, PSA 61.46, QED 0.73
Compound (SMILES): Clc1ccc(C[C@@]2(COc3cccnc3)CCCNC2)cc1Cl
InChIKey: GDWGKXWHTRSAQZ-SFHVURJKSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condition by microbeta counting analysis
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 351.28, ALogP 4.38, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)c1
InChIKey: WHJLICHULFVCIM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membranes assessed as inhibitory constant using [14C]-AEA as substrate incubated for 15 mins by scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.54, ALogP 2.88, HBA 6, HBD 2, PSA 92.83, QED 0.52
Compound (SMILES): Nc1ncnc2c1c(SC1CCC1)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: UYTYFRMKRTZWAC-IVZWLZJFSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 416.49, ALogP -0.08, HBA 11, HBD 3, PSA 168.47, QED 0.58
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(Nc4nnc(C5CCC5)s4)cn3)cc2)CC1
InChIKey: FFNMUOAVIUIYJP-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as reduction in intracellular triglyceride production incubated for 2 hrs in presence of BSA-complexed oleate by LC/MS/MS analysis
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.59, ALogP 6.36, HBA 6, HBD 2, PSA 88, QED 0.44
Compound (SMILES): O=c1c(-c2ccc(OCCN3CCCCC3)cc2)coc2cc(OCCN3CCCCC3)ccc12
InChIKey: RVODBMMZZGFRMJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human H3R expressed in methylhistamine-induced human H3-bla U2OS cells incubated for 30 mins by beta-lactamase complementation technology
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 476.62, ALogP 5.19, HBA 6, HBD 0, PSA 55.15, QED 0.42
Compound (SMILES): CCc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XBDKIUOKXYYQMJ-WOUKDFQISA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 374.38, ALogP -2.19, HBA 11, HBD 4, PSA 188.7, QED 0.45
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCO[N+](=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc([N+](=O)[O-])cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: STBAMGQOJKDTGE-DRSVJKCWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGFR L858R/T790M double mutant (668 to 1210 residues) expressed in a Baculovirus infected Sf9 cell expression system using poly-EY as substrate incubated for 30 mins by ADP-Glo kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 722.92, ALogP 9.45, HBA 9, HBD 0, PSA 148.11, QED 0.08
Compound (SMILES): CN(C)C(=O)c1ccc(OCc2cn(C/C(F)=C/CN)nn2)cc1.Cl
InChIKey: NJROUZHHCFLWCX-QCCGTXRUSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P33072
Assay: Inhibition of LOX in bovine aorta using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 333.37, ALogP 1.37, HBA 6, HBD 1, PSA 86.27, QED 0.83
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1ccc(OC)c(C(F)(F)F)c1
InChIKey: KKSKNJIDYKRVBM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 511.5, ALogP 4.71, HBA 7, HBD 2, PSA 104.29, QED 0.39
Compound (SMILES): CC(=O)OCC(C)(OC(C)=O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@@H](O)[C@@H]2C1
InChIKey: NIGGKHQHUNJNPM-HDRRGKJHSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 in human HepG2 cells using cholesterol as substrate incubated for 9 hrs by fluorescence based cholesterol oxidase assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 529.54, ALogP 2.73, HBA 11, HBD 1, PSA 151.46, QED 0.43
Compound (SMILES): O=C1N(CCO)c2cc(F)cc(F)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIKey: PQGLPXUXVBAMGX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.46, ALogP 1.8, HBA 5, HBD 2, PSA 89.53, QED 0.78
Compound (SMILES): Cc1c(C(=O)N2CCC(c3noc(C4CC4)n3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SEXPQTBCTOVKPL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 434.46, ALogP 1.8, HBA 9, HBD 1, PSA 127.21, QED 0.52
Compound (SMILES): Cc1nn(C)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1F
InChIKey: CTRKOYLEBIFWAO-HZPDHXFCSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of [3H]MK0591 binding to human FLAP expressed in human COS7 cell membranes measured after 60 to 80 mins by scintillation counting method
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 409.47, ALogP 3.89, HBA 5, HBD 2, PSA 92.67, QED 0.63
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCCOCCO)cc3)n(C)c2c1
InChIKey: FGXJIQNZZXNLAT-QGZVFWFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 138.7 nM (pChEMBL 6.860000133514404)
Descriptors: MW 537.03, ALogP 2.96, HBA 8, HBD 2, PSA 123.93, QED 0.29
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4cccc(F)c4)CC3)sc2-c2ccc(C)cc2)cc1
InChIKey: PPTLIBORLIKETA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.66, ALogP 7.08, HBA 4, HBD 1, PSA 45.23, QED 0.31
Compound (SMILES): Cc1c(C(=O)N2CCC(n3cccc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JTSMZDUFLJVPMH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 391.44, ALogP 1.8, HBA 7, HBD 1, PSA 93.22, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2nc(C)nc3sc(-c4ccccc4)nc23)cc1
InChIKey: JVYMQQUYPRGHMF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.44, ALogP 4.32, HBA 6, HBD 1, PSA 77, QED 0.57
Compound (SMILES): CC(C)n1cc2c(n1)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIKey: ONWFSNLHAZAPLW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS1 by chemiluminescence assay
Measurement: IC50 = 133.3 nM (pChEMBL 6.880000114440918)
Descriptors: MW 431.47, ALogP 3.59, HBA 5, HBD 1, PSA 83.88, QED 0.54
Compound (SMILES): O=C(O)C1CCCCC1Nc1ccc(-c2ccc(-c3nc4cc(Cl)ccc4[nH]3)cn2)cn1
InChIKey: BWQHRJHBSDILPB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 447.93, ALogP 5.4, HBA 5, HBD 3, PSA 103.79, QED 0.38
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(OC)c(C(=O)O)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: DRHLNSZKPFJMIB-XMSQKQJNSA-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 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 514.58, ALogP 3.08, HBA 7, HBD 4, PSA 158.16, QED 0.09
Compound (SMILES): Cc1c(C(=O)N2CCc3nc(-c4cccc(Cl)c4)sc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: DRNMHNXHXKYCHK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.96, ALogP 3.49, HBA 8, HBD 1, PSA 101.18, QED 0.42
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(NC(C)(C)C)nc13)C(=O)N2C
InChIKey: UWXALIJYURYGEY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD2 (349 to 460 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 2085 nM (pChEMBL 5.679999828338623)
Descriptors: MW 440.53, ALogP 3.84, HBA 6, HBD 2, PSA 100.63, QED 0.63
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c([C@H]2CCC[C@H](O)C2)cn1
InChIKey: HYCSKZFLJZABFW-KBPBESRZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ and 4% HSA by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 356.43, ALogP 3.35, HBA 5, HBD 3, PSA 96.37, QED 0.78
Compound (SMILES): CC1=NC(c2cn(S(=O)(=O)c3ccccc3Br)c3ccc(C)cc23)CN1
InChIKey: UCMOFAROITYSHW-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Mus musculus
UniProt: Q91VE3
Assay: Inhibition of enterokinase activated recombinant mouse C-terminal His6-tagged KLK7 (Gln22 to Arg249 residues) using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.34, ALogP 4.01, HBA 5, HBD 1, PSA 63.46, QED 0.68
Compound (SMILES): CC(C)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: CDIBRSZOZOHBQK-HTVVRFAVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay relative to control
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 420.47, ALogP -1.25, HBA 12, HBD 4, PSA 188.7, QED 0.41
Compound (SMILES): O=C(CN1C(=O)NC2(C1=O)c1ccccc1-c1ccccc12)Nc1ccc(Br)cc1
InChIKey: GDKIXASOYKJUPO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of ALR2 (unknown origin) using sodium dl-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition by UV-spectrophotometry analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 462.3, ALogP 3.86, HBA 3, HBD 2, PSA 78.51, QED 0.58
Compound (SMILES): CC(=O)OC[C@@](C)(OC(C)=O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@@H](O)[C@@H]2C1
InChIKey: NIGGKHQHUNJNPM-XOOMGTBGSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of SOAT2 (unknown origin)
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 529.54, ALogP 2.73, HBA 11, HBD 1, PSA 151.46, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: SICSWTUQFLSFPM-ZCODEASRSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of biotin-labeled human recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4706.12
Compound (SMILES): Cc1n[nH]c(C)c1Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc12
InChIKey: JGEOHIVQVGBPIH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin-A2 using H1 histone as substrate after 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 462.51, ALogP 3.76, HBA 8, HBD 3, PSA 115.06, QED 0.42
Compound (SMILES): CCCOc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)Nc1ncc(C)s1)CC2
InChIKey: MMECFPFTPZOQEU-NVXWUHKLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in polymorphonuclear leucocytes (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.56, ALogP 5.24, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): Cc1nc(N[C@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: DRQHRPOTAKQHEV-LLVKDONJSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 338.8, ALogP 3.93, HBA 4, HBD 2, PSA 81.57, QED 0.76
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1ccc2ccccc2c1=O
InChIKey: UZMYTGZXTGZHMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human RamosB cells assessed as suppression of BCR/anti-IgM stimulated calcium flux pre-incubated for 1 hr followed by BCR/anti-IgM stimulation
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 501.59, ALogP 5.93, HBA 4, HBD 3, PSA 101.11, QED 0.28
Compound (SMILES): COc1ccccc1CCn1c(=O)c2ccccc2n(Cc2ccc(C(=O)NO)cc2)c1=O
InChIKey: TZMPRXBHGFILQT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full-length recombinant HDAC6 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.48, ALogP 2.58, HBA 7, HBD 2, PSA 102.56, QED 0.34
Compound (SMILES): Cc1cc(-c2ccn3c(C(=O)N(C)[C@@H]4CCN(C#N)C4)cnc3c2)cc(C)n1
InChIKey: QYCBTWHXIZGQLE-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 374.45, ALogP 2.64, HBA 6, HBD 0, PSA 77.53, QED 0.66
Compound (SMILES): Cc1c(C(=O)N2CCN(C)c3ccccc32)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SFKNBBWCWPOTOZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.42, ALogP 1.61, HBA 7, HBD 1, PSA 91.53, QED 0.56
Compound (SMILES): COc1ccc(Cn2cc(CCC(=O)Nc3ccc(CCCCc4nnc(NC(=O)Cc5ccccn5)s4)nn3)nn2)cc1
InChIKey: HODCLPKLNRPKCE-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS pre-incubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 612.72, ALogP 3.69, HBA 12, HBD 2, PSA 162.59, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: SFOKAYXCDPHYOQ-ZCNNSNEGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 556.63, ALogP -2.47, HBA 7, HBD 9, PSA 250.07, QED 0.06
Compound (SMILES): COc1cc(N2CCNCC2)ccc1CCNC(=O)c1sc2nc(C)ccc2c1N
InChIKey: WKFAWMKYOVOUSC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 425.56, ALogP 2.58, HBA 7, HBD 3, PSA 92.51, QED 0.56
Compound (SMILES): CCCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: QRXGHSLAMRXUGY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 583.78, ALogP 5.48, HBA 7, HBD 2, PSA 99.15, QED 0.26
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)s2)c1
InChIKey: SYHGBKPHPXFGNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in HEK293 cell membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 406.92, ALogP 5.12, HBA 4, HBD 2, PSA 75.27, QED 0.63
Compound (SMILES): CC(C)Oc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCCC1
InChIKey: DBEJHYMPTLNKLS-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of trimethylated biotinylated histone H3 peptide from recombinant human His-tagged SPIN1 (26 to 262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins followed by peptide addition and measured after 1 hr by Alphascreen method
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.53, ALogP 4.15, HBA 5, HBD 1, PSA 60.08, QED 0.73
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)ncnc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: KVDBXTJKVCKWRR-UZXPACTOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 417.94, ALogP 2.73, HBA 7, HBD 3, PSA 96.09, QED 0.63