lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CCCC(=O)NCc4cccc(c4)C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc4cccc(c4)CSCCNC(=O)[C@]4(C)CCCN4C2=O)C(=O)N[C@@H](Cc2c[nH]c4ccc(F)cc24)C(=O)N3)cc1
InChIKey: FFBUSSBLNWYQPB-HPVJMYBESA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinylated human PCSK9 measured after 2 hrs by Lance Streptavidin Europium based FRET assay
Measurement: Ki = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1304.58
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCc2ccccn2)cc1
InChIKey: GBFFWRFORABLCP-GYZHRQORSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 473.62, ALogP 5.17, HBA 4, HBD 2, PSA 80.32, QED 0.38
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccc(NC(=O)COCC(=O)NCCCCCCCCNC(=O)COc2ccc(-c3cccc(COc4cc5c(c(C)c4C)C(=O)C(C4CCCC4)C5)c3)cc2C(=O)[O-])cc1Cl.[Na+]
InChIKey: QPXFNSNFPVFVKG-UHFFFAOYSA-M
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGlu2 receptor expressed in HEK293 cells coexpressing GIRK assessed as thallium influx in presence of EC20 glutamate by CODA-RET assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1149.74
Compound (SMILES): O=C(NCCc1c[nH]cn1)C1CC(=O)N(c2n[nH]c3c(Cl)cccc23)C1
InChIKey: MCXQHNLGSHUYBL-UHFFFAOYSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Antagonist activity at PAC1 receptor (unknown origin) expressed in CHO cells assessed as inhibition of PACAP-induced inhibition of CREB phosphorylation preincubated for 30 mins followed by PACAP stimulation and measured after 30 mins by Western blot analysis
Measurement: IC50 < 0.01 nM (pChEMBL 11)
Descriptors: MW 372.82, ALogP 1.65, HBA 4, HBD 3, PSA 106.77, QED 0.63
Compound (SMILES): COc1cn(-c2ccc(OC3CCN(C(C)C)CC3)cc2)ccc1=O
InChIKey: IKINMQJNZYPRIC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells preincubated for 5 mins followed by forskolin-stimulation and measured after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 342.44, ALogP 3.1, HBA 5, HBD 0, PSA 43.7, QED 0.84
Compound (SMILES): C=CC(=O)N1CCC(c2c[nH]c3ncnc(-c4cc(F)cc(NC(=O)c5ccc(C6CC6)cc5)c4C)c23)C1
InChIKey: QLAGPFKIMLOXSX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in polyclonal anti-IgM antibody/human IL4-stimulated CD69 cell surface expression on B cells incubated for 16 hrs by FACS analysis
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 509.59, ALogP 5.7, HBA 4, HBD 2, PSA 90.98, QED 0.33
Compound (SMILES): CC(C)OP(=O)(CO[C@H](CO)Cn1sc(NC(=O)OCC2c3ccccc3-c3ccccc32)nc1=O)OC(C)C
InChIKey: JJYFEURMOQLLPV-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human Cathepsin K expressed in Pichia pastoris X-33 using Z-Gly-Pro-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 591.62, ALogP 5.04, HBA 11, HBD 2, PSA 138.21, QED 0.26
Compound (SMILES): O=C(O)CC(=O)Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)[nH]c2c1
InChIKey: ZHKJYOHLCMVRKW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 485.09, ALogP 3.08, HBA 4, HBD 5, PSA 139.97, QED 0.35
Compound (SMILES): COc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccccc43)C(c3ccccc3)C2)cc1
InChIKey: WTOFQRBQXZWANG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.46, ALogP 3.98, HBA 6, HBD 0, PSA 77.04, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: GLGYMZKUPGGWBZ-BWIAYAQTSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Competitive binding affinity to human RXFP4 receptor transfected in CHO-K1 cells in presence of europium-labeled Eu(A)-R3/I5 by fluorometric analysis
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 3813.5
Compound (SMILES): Cc1cc2nc(N[C@H]3CCOC3)c(N3CCN(Cc4ccc(OC(F)F)cc4F)CC3)nc2cn1
InChIKey: URKCHVVWCGQBEA-KRWDZBQOSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.51, ALogP 3.6, HBA 8, HBD 1, PSA 75.64, QED 0.54
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)Nc1ccc(O)c(C(=O)O)c1
InChIKey: BRISALGJKGCDGB-UHFFFAOYSA-N
Target: S-sulfocysteine synthase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: Q79FV4
Assay: Inhibition of hexahistidine-tagged recombinant Mycobacterium tuberculosis CysK2 expressed in Escherichia coli BL21(DE3) assessed as amount of S-sulfocysteine produced using O-acetyl-L-serine as substrate incubated for 30 mins by acid-ninhydrin based spectrophotometric assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 348.36, ALogP 4.4, HBA 3, HBD 4, PSA 98.66, QED 0.53
Compound (SMILES): CC(C)c1c(CC(N)=O)[nH]c2ccc(Br)cc12
InChIKey: VBWIUUXBNGYYGO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SIRT1 (193 to 741 residues) expressed in Escherichia coli expression system using RHKK(Ac)W-NH2 as substrate measured after 2 hrs by HPLC method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 295.18, ALogP 3.08, HBA 1, HBD 2, PSA 58.88, QED 0.9
Compound (SMILES): CC1(C)C(=O)N(c2ccc(F)c(C(F)(F)F)c2)C(=O)N1S(C)(=O)=O
InChIKey: HOPMEVZWYCSGKU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.31, ALogP 2.35, HBA 4, HBD 0, PSA 74.76, QED 0.59
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)c(CCc1ccc(F)cc1)cn2CCCCCC(=O)NO
InChIKey: YEDCLHGFPJLRAZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 463.55, ALogP 5.9, HBA 5, HBD 2, PSA 80.29, QED 0.17
Compound (SMILES): C/C=C1\[C@H]2C=C(C(=O)OC)C[C@]1(N)c1ccc(=O)[nH]c1C2
InChIKey: OKSMXIBUSPONRY-MACFCTNBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's methods
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 286.33, ALogP 1.15, HBA 4, HBD 2, PSA 85.18, QED 0.6
Compound (SMILES): Cc1c(CC(N)=O)[nH]c2ccc(Cl)cc12
InChIKey: JKMOGVGEQJMZOF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SIRT1 (193 to 741 residues) expressed in Escherichia coli expression system using RHKK(Ac)W-NH2 as substrate measured after 2 hrs by HPLC method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 222.67, ALogP 2.16, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): CCCCCCNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: BXHBEDYMTAULCE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 184.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 353.47, ALogP 3.43, HBA 3, HBD 3, PSA 70.23, QED 0.45
Compound (SMILES): O=C(O)Cn1c(=O)oc2cccc(/C=C/c3ccccc3)c21
InChIKey: ZBONGJXNHJMFQM-MDZDMXLPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 assessed as reduction in NADPH oxidation using D,L-glyceraldehyde and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 295.29, ALogP 2.85, HBA 4, HBD 1, PSA 72.44, QED 0.75
Compound (SMILES): CN(C)c1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1
InChIKey: XXJUXONXAPRRKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 300.38, ALogP 2.94, HBA 4, HBD 0, PSA 42.31, QED 0.75
Compound (SMILES): CNCC(=O)NC1=CC2C(=O)c3ccc(NC(=O)CNC)cc3C(=O)C2C=C1
InChIKey: YMWIJQUKVDHYIL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 382.42, ALogP 0.25, HBA 6, HBD 4, PSA 116.4, QED 0.56
Compound (SMILES): O=C(NCCCCC(C(=O)NO)c1ccccc1)c1ccccc1O
InChIKey: OCTNZCBFGCCRKX-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Ac-LGK(TFA)-AMC as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 342.39, ALogP 2.58, HBA 4, HBD 4, PSA 98.66, QED 0.34
Compound (SMILES): Cc1cc(NC2CCc3cc(F)ccc3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: CVWRIJKCARXPJK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His6-tagged human DHODH expressed in Escherichia coli BL21 using L-DHO as substrate and CoQ as co-substrate by DCIP dye based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.37, ALogP 3.65, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCOCCOCCOCCCNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: PQBREZGPWVFSIR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from recombinant human A2AAR expressed in HEK293 cell membranes
Measurement: Ki = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1025.07
Compound (SMILES): CNC(=O)c1sc(N2CC3CC2(CNC(=O)c2c[nH]c4ncccc24)C3)nc1C(F)(F)F
InChIKey: SJQFBBFEPIQMHG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 464.47, ALogP 2.8, HBA 6, HBD 3, PSA 103.01, QED 0.54
Compound (SMILES): Cc1cc(-c2ccnc3[nH]ncc23)cnc1OCC12CCC(O)(CC1)CC2
InChIKey: LOAJWCCLCQRBIH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Antagonist activity at TLR7 in mouse splenocytes assessed as inhibition of ssRNA40-induced IL6 production
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 364.45, ALogP 3.79, HBA 5, HBD 2, PSA 83.92, QED 0.74
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)C(=O)CC2
InChIKey: MANBAZVVWORDIN-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRL2
Assay: Binding affinity to recombinant human N-terminal His6-tagged BAZ1A (1446 to 1516 residues) expressed in Escherichia coli BL21 (DE3) cells by MST assay
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 311.3, ALogP 3.37, HBA 4, HBD 2, PSA 101.34, QED 0.67
Compound (SMILES): O=C(Nc1cncc(-c2cc3c(-c4cc5cccnc5[nH]4)n[nH]c3cn2)c1)C1CC1
InChIKey: NLEBZXVIMZTANW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 395.43, ALogP 3.91, HBA 5, HBD 3, PSA 112.24, QED 0.43
Compound (SMILES): Cc1cnc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)o1
InChIKey: SROUOEJFTREOCF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 617.68, ALogP 4.72, HBA 9, HBD 2, PSA 154.2, QED 0.24
Compound (SMILES): O=c1c(O)c(-c2ccncc2)oc2ccc(Cl)cc12
InChIKey: HQJVFVBKJRGPCB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged recombinant human full length MNK2 expressed in baculovirus expression system incubated for 1 hr by Kinase Tracer 236 based LanthaScreen Eu kinase binding assay relative to control
Measurement: IC50 = 6486 nM (pChEMBL 5.190000057220459)
Descriptors: MW 273.68, ALogP 3.21, HBA 4, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)c2cc[nH]c2)CC1
InChIKey: ZVNVTNQZTVZTHC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: FRET-displacement assay: FRET assays to determine Ki for the compounds of Table I were carried out as described previously (Lee et al. Analytical Biochemistry 434 (2013) 259-268). In order to prevent leaching of fluorescence impurities from the plastic tube and non-specific binding to sEH inhibitors, the inhibitor stock solution (10 mM, DMSO) was stored in glass vials. In addition, sEH was diluted to desired concentration (20 nM) with sodium phosphate buffer (PB) (100 mM sodium phosphate, pH 7.4, 0.01% gelatin) to avoid loss of protein from non-specific binding to the cuvette surface. All buffer used in this assay was filtered by sterilized filtration unit (Millipore Durapore PVDF Membrane, pore size: 0.22 um).Measurement in 96-Well PlatesAll the measurement for FRET-based displacement assay in 96-well plate format were done in TECAN Infinite M1000 Pro 96 well fluorescence plate reader.Pre-Treatment of 96-Well PlateIn order to prevent non-specific binding of sEH or inhibitor on the 96-well plate, the 96 well plates were pre-incubated with PB with 0.1% gelatin overnight at rt. The gelatin coats the plate and prevents non-specific binding of sEH and sEH inhibitors to the plate. The buffer was discarded and the plate was dried before use.Assay ProcedureThe sEH stock was diluted to the desired concentration (20 nM) by PB (100 mM sodium phosphate, 0.1% gelatin, pH 7.4). ACPU (one equivalent to sEH, 10 mM, Ethanol) was added to the sEH solution and was incubated for 2 h at rt. The sEH-ACPU mixture (20 nM, 100 mM sodium phosphate, 0.1% gelatin, pH 7.4, 150 uL) was added to each well.The baseline fluorescence (F0) (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured after the z-position and gain were optimized automatically by the fluorometers. The z and gain value was noted and will be used for the later fluorescent measurement. Because DMSO has been known to quench fluorescence. 1% DMSO in PB was served as a control (FDMSO). The desired concentration of inhibitors which is the concentration that 100% of sEH was bound to inhibitor, was added at the first well and was further diluted by 2-fold across the rest of the wells. Based on our study, 12 datum points which correspond to 12 different concentrations of the inhibitor, provide significant data to calculate the accurate Ki for the inhibitors. The samples were incubated at 30° C. for 1.5 h. Then, the fluorescence (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured using the z-position and gain values that previously obtained.
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 396.37, ALogP 3.34, HBA 3, HBD 3, PSA 86.46, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GSEMBIOOQOHPMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 4140.9 nM (pChEMBL 5.380000114440918)
Descriptors: MW 492.65, ALogP 2.75, HBA 5, HBD 2, PSA 95.74, QED 0.48
Compound (SMILES): Cl.Oc1ccc(/C(=C(\CCCF)c2ccccc2)c2ccc(C3CNC3)cc2)cc1
InChIKey: CGSSLFWUOMOCPC-BTKVJIOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 387.5, ALogP 5.79, HBA 2, HBD 2, PSA 32.26, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C/C=C\C[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
InChIKey: OIEVKRWAKSOSSP-FQNIVUSTSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 716.88, ALogP -0.58, HBA 10, HBD 10, PSA 281.09, QED 0.07
Compound (SMILES): CCN(CC)C(=O)c1nc2ccccc2n1Cc1ccc(OC)cc1
InChIKey: PKWLRNBJYNVMTJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.58, HBA 4, HBD 0, PSA 47.36, QED 0.69
Compound (SMILES): COc1ccc2nn(CC(=O)N[C@@H](C)c3ccc(Cl)cc3)c(=O)n2n1
InChIKey: KTFPOWZNINMQLA-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 361.79, ALogP 1.43, HBA 7, HBD 1, PSA 90.52, QED 0.74
Compound (SMILES): O=C(CCCCCN1CCCCC1)Nc1cccc2c1C(=O)c1cccc3ccnc-2c13
InChIKey: NAQBGAVLFMCLSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 427.55, ALogP 5.43, HBA 4, HBD 1, PSA 62.3, QED 0.4
Compound (SMILES): N#Cc1cc(C(=O)N2CS(=O)(=O)c3ccccc32)cc(C2CC2)c1O
InChIKey: HJNASESSRLKUIE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 in human RPTEC assessed as inhibition of [14C]uric acid uptake preincubated for 15 mins followed by [14C]uric acid addition and incubated under shaking condition for 2 hrs by scintillation counter method
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 354.39, ALogP 2.53, HBA 5, HBD 1, PSA 98.47, QED 0.89
Compound (SMILES): CC1(c2ccc(-c3coc4ccc(-c5cn[nH]c5)nc34)cc2)CC1
InChIKey: CJWBPPWAPHJBEQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 315.38, ALogP 4.94, HBA 3, HBD 1, PSA 54.71, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: FMOBKUHELCHCKY-KALAAKLTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation by FRET assay
Measurement: EC50 = 0.533 nM (pChEMBL 9.270000457763672)
Descriptors: MW 4925.58
Compound (SMILES): O=C(NCCCc1ccccc1)n1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIKey: YALNECJJEXUTJN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in HEK293 cells using AEA as substrate by HPLC-MS/MS analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 341.29, ALogP 1.75, HBA 4, HBD 2, PSA 83.96, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NC2CC2)c1=O
InChIKey: RURCXKPVZYNZNK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 324.38, ALogP 2.01, HBA 5, HBD 2, PSA 76.02, QED 0.88
Compound (SMILES): Cc1c(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: LSQMTUCEOWWDID-UYRXBGFRSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 stably transfected in CHO-K1 cells assessed as increase in cAMP stimulation after 1 hr by enzyme immunoassay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 512.59, ALogP 4.68, HBA 9, HBD 1, PSA 119.95, QED 0.57
Compound (SMILES): OCc1cc(-c2ccccc2)on1
InChIKey: BPAFLGGUEBMWRN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 175.19, ALogP 1.83, HBA 3, HBD 1, PSA 46.26, QED 0.76
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1OC(CO)c1c(Cl)ccc(F)c1Cl
InChIKey: AADFAKZRNCLPGT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 466.34, ALogP 4.01, HBA 7, HBD 3, PSA 98.22, QED 0.48
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCc2ccccc2Cl)cc1
InChIKey: SZVMDRCWLWPJOW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate incubated for 10 mins by by liquid scintillation spectroscopy
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 329.87, ALogP 4.96, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): N[C@@H](c1ccccc1)[C@@H](O)CN(C1COC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: DOGJGYGQVXVFTC-ROUUACIJSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in HEK293 cells cotransfected with Gal4 luciferase reporter plasmid and VP16-TNFalpha(1-76)-NTF incubated for 24 hrs by luciferase reporter gene assay based luminescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 431.34, ALogP 2.44, HBA 5, HBD 2, PSA 92.86, QED 0.7
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc2c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(N)nn2c1N
InChIKey: MMQUJAWFSZRIKT-CYYJNZCTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 2251 nM (pChEMBL 5.650000095367432)
Descriptors: MW 467.9, ALogP 3.15, HBA 10, HBD 3, PSA 190.9, QED 0.38
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CC[S+]([O-])CC3)cc2)n1
InChIKey: QZWRXBLAOPTWIV-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 473.6, ALogP 4.73, HBA 7, HBD 1, PSA 97.13, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncn(CC(C)C)c(=O)c23)c1
InChIKey: UBFCLBFICUWUFP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 510.64, ALogP 4.59, HBA 6, HBD 2, PSA 86.26, QED 0.36
Compound (SMILES): C[C@](O)(Cn1cc(F)cn1)C(=O)Nc1ccnc(Cl)c1
InChIKey: WHURBUHMCKVEQV-LBPRGKRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 298.71, ALogP 1.46, HBA 5, HBD 2, PSA 80.04, QED 0.84
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(-c3cccc(F)c3)cn2)cn1
InChIKey: ICHCXQHWTRNWIJ-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 405.44, ALogP 2.69, HBA 8, HBD 3, PSA 107.78, QED 0.57
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1
InChIKey: QFOYPGLCAPECCY-SUHOFRIBSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of recombinant human His6-tagged Galectin-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 549.53, ALogP 2.31, HBA 10, HBD 2, PSA 122.83, QED 0.35
Compound (SMILES): CC(=O)NCCNCc1ccc(C(=O)N2CCc3c(-c4ccccc4)cccc32)cc1OCc1cccc(C#N)c1
InChIKey: FKWATNSSXAQXMD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 1064 nM (pChEMBL 5.96999979019165)
Descriptors: MW 544.66, ALogP 5.23, HBA 5, HBD 2, PSA 94.46, QED 0.27
Compound (SMILES): COc1cccc(NC(=O)N2CCOc3ccc(-c4ccnc(OC)c4)cc3C2)c1
InChIKey: UQMQNSCNXGOFFT-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 405.45, ALogP 4.19, HBA 5, HBD 1, PSA 72.92, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IUTQVJVCTPMBCZ-ZKANNDIPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 3442.83
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5ccncc5[nH]4)c3n2)c1)C1CCCC1
InChIKey: VXHLWTDOQNXFPD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 423.48, ALogP 4.69, HBA 5, HBD 3, PSA 112.24, QED 0.39
Compound (SMILES): CC1CCN(CCCCCCOc2ccc3oc4cc(Cl)ccc4c(=O)c3c2)CC1
InChIKey: DONNAKRKYALRDB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cells by microbeta scintillation analysis
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 427.97, ALogP 6.27, HBA 4, HBD 0, PSA 42.68, QED 0.31
Compound (SMILES): CN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CC(N)C4)cc1n3n2
InChIKey: HYKCIGJJVKSBQW-FQEVSTJZSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of F protein in Respiratory syncytial virus A2 infected in HepG2 cells assessed as reduction in virus-induced cytopathic effect incubated for 4 days by XTT assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 522.59, ALogP 1.33, HBA 9, HBD 2, PSA 121.33, QED 0.49
Compound (SMILES): CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(CNCc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)=C[C@H](O)[C@@H]1O)C(N)=O
InChIKey: KERBDUQVLFTAJN-SSOKPICUSA-N
Target: UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3H5
Assay: Inhibition of human DPAGT1 expressed in HEK293 (Expi293) cells incubated for 2 hrs using UDP-GlcN-Cg-FITC and alpha-dihydroundecap-renyl phosphate by reversed-phase HPLC analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 793.75, ALogP 0.38, HBA 15, HBD 6, PSA 229.29, QED 0.13
Compound (SMILES): COc1ccc([C@H]2CCCN2C(=O)c2ccc(OCc3cn4ccccc4n3)cc2)c(OC)c1
InChIKey: FZAISNFIIYVWPY-XMMPIXPASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: Ki = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 457.53, ALogP 4.91, HBA 6, HBD 0, PSA 65.3, QED 0.39
Compound (SMILES): CN1CC(c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1=O
InChIKey: FJZVEOQSYSYUQK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4-BD1 (49 to 170 residues) (unknown origin) using Histone H4 peptide as substrate incubated for 1.5 hrs by FRET assay
Measurement: IC50 = 144000 nM (pChEMBL 3.8399999141693115)
Descriptors: MW 322.43, ALogP 1.81, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): [2H]C([2H])([2H])Oc1c2cc(-n3nc4ccc(OCC(F)F)nc4c(-c4ccc(OC(F)F)cc4)c3=O)ccc2nn1C
InChIKey: KNLBVCXCQXXYIW-BMSJAHLVSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins by S-adenosyl methionine assay kit method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 529.45, ALogP 4.59, HBA 9, HBD 0, PSA 93.29, QED 0.27
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N1CC2CN(c3ccccc3OC)CC2C1
InChIKey: INUOZKCRPNXJBR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 4, HBA 7, HBD 0, PSA 64.13, QED 0.53
Compound (SMILES): CNC(=O)C(C(C)C)N(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCC2)n1
InChIKey: HXHYLKWFNMMLJU-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.51, ALogP 2.66, HBA 5, HBD 2, PSA 107.63, QED 0.58
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCO)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: BIJIJDJQJHEOKP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 451.56, ALogP 3.52, HBA 10, HBD 2, PSA 102.91, QED 0.44
Compound (SMILES): Cc1cccc(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)c1
InChIKey: JPHBVMZIGZWADC-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 759.5 nM (pChEMBL 6.119999885559082)
Descriptors: MW 401.51, ALogP 4.78, HBA 5, HBD 1, PSA 61.36, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C
InChIKey: IUIVYOGEMRLUIY-CIFQRKFTSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1211.49
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)ccn2)C1
InChIKey: SFJPXLFAVIITJQ-DLBZAZTESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 395.51, ALogP 3.16, HBA 5, HBD 2, PSA 88.91, QED 0.83
Compound (SMILES): COc1ccc(-c2cccc(C#N)c2)n2nc(C3(COC(=O)C(C)C)CC3)nc12
InChIKey: XKFQCJWPSZBRAS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 390.44, ALogP 3.51, HBA 7, HBD 0, PSA 89.51, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: VYRQUFIJZVTINC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 354.35, ALogP 0.69, HBA 7, HBD 1, PSA 125.01, QED 0.56
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCc3ccccc3C2)ccc1OC(=O)N(C)OC
InChIKey: ZUJNWRAQDSOTQS-PKNBQFBNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.44, ALogP 3.29, HBA 5, HBD 0, PSA 68.31, QED 0.57
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CN(C(=O)/C=C/C(=O)c2ccccc2)CC3)nc1-c1cnn(C(C)C)c1
InChIKey: XYGKXJMVLXBHIE-VAWYXSNFSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 506.61, ALogP 5.3, HBA 7, HBD 1, PSA 93.01, QED 0.27
Compound (SMILES): Cn1nc2c(c1-c1noc(-c3ccccc3)c1C(F)(F)F)CCc1cc(CN3CC(C(=O)O)C3)ccc1-2
InChIKey: FQYNKXFGKCLGCP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 508.5, ALogP 5.04, HBA 6, HBD 1, PSA 84.39, QED 0.41
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)Nc1ccc(CO)cc1
InChIKey: CJQNRBPVIMMEGG-KXTWHKPSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 439.51, ALogP 3.02, HBA 6, HBD 3, PSA 111.99, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(CN=C=S)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PEDLBCRPVDJPRL-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Irreversible agonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of ERK1/2 phosphorylation incubated for 5 mins
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.45, ALogP 0.78, HBA 11, HBD 4, PSA 137.91, QED 0.34
Compound (SMILES): CC(=O)N1CCN(c2cc(Nc3cc(C)c4n(c3=O)C3(CCCCC3)NC4=O)ncn2)CC1
InChIKey: ZAYMIFRCEPHPHT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human N-terminal GST-tagged MNK2 (1 to 465 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 451.53, ALogP 1.72, HBA 8, HBD 2, PSA 112.46, QED 0.73
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIKey: FQSIZHDZZSZOAZ-QFIPXVFZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 6929 nM (pChEMBL 5.159999847412109)
Descriptors: MW 479.6, ALogP 4.66, HBA 5, HBD 2, PSA 101.88, QED 0.46
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N[C@H](CCCCN)C(=O)N1CCOCC1
InChIKey: WCNGSBQBKSOOGC-YXOGWZJSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 5 hrs by One-Glo luciferase assay
Measurement: EC50 > 1 nM (pChEMBL 9)
Descriptors: MW 634.82, ALogP 1.43, HBA 7, HBD 5, PSA 154.89, QED 0.19
Compound (SMILES): CN1CCc2ccc(OCCCN3CCC(c4nsc5ccccc45)CC3)cc2C1=O
InChIKey: WTAGZKRPXFDEPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 435.59, ALogP 4.57, HBA 5, HBD 0, PSA 45.67, QED 0.53
Compound (SMILES): CCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C)C
InChIKey: UAUJWWSLMLHKTH-SVBPBHIXSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant N-terminal GST-tagged SIRT1 (193 to 741 residues) expressed in Escherichia coli using Ac-Gln-Pro-Lys-Lys(Ac)-AMC (oxo-10) as substrate by fluorescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 579.77, ALogP 4.51, HBA 5, HBD 5, PSA 124.35, QED 0.13
Compound (SMILES): C/C(=C\COc1ccccc1Cc1c(-c2ccc(-c3ccco3)cc2)ncn1C)CCC(=O)O
InChIKey: MRAANPJMJVOBSF-HMMYKYKNSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Modulator activity at GAL4-fused human PPARdelta LBD (128 to residue at C-terminus) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 456.54, ALogP 6.13, HBA 5, HBD 1, PSA 77.49, QED 0.29
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc([N+](=O)[O-])cc1
InChIKey: MMSMMOXZBZCHLO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 320.26, ALogP 1.95, HBA 7, HBD 0, PSA 107.99, QED 0.41
Compound (SMILES): C#CCCCC(=O)Nc1nc(-c2ccc(O)cc2O)cs1
InChIKey: DWVWRNWATINLNB-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase assessed as reduction in L-dopaquinone-MBTH complex formation using L-DOPA as substrate measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 302.36, ALogP 2.96, HBA 5, HBD 3, PSA 82.45, QED 0.59
Compound (SMILES): Oc1ccc(SSc2nccs2)cc1
InChIKey: PEQSFPMARKNREB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 241.36, ALogP 3.65, HBA 5, HBD 1, PSA 33.12, QED 0.83
Compound (SMILES): COc1cn(-c2ccc(OCCCN3CCCC3)cc2)c(C)cc1=O
InChIKey: UYEXRCGCMJTGKR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells preincubated for 5 mins followed by forskolin-stimulation and measured after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: IC50 = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 342.44, ALogP 3.02, HBA 5, HBD 0, PSA 43.7, QED 0.73
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)n2nc(SCc3ccccc3Br)nc2n1
InChIKey: WKHCLEJIHYNXGG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 444.33, ALogP 5.37, HBA 6, HBD 1, PSA 55.11, QED 0.42
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)cc2cc(Cl)ccn2c1=O
InChIKey: ZUUCBWJDNLSDEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length His-tagged human BTK expressed in baculovirus expression system using fluoresceinated peptide as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 553.02, ALogP 5.04, HBA 6, HBD 3, PSA 122.59, QED 0.28
Compound (SMILES): CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3n2)c1
InChIKey: KXCYRGBKUKXINQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 463.52, ALogP 5.43, HBA 5, HBD 2, PSA 86.38, QED 0.36