lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCCN1CCN(c2nccc3ccccc23)CC1)c1cc(=O)oc2ccccc12
InChIKey: ZLGQQPDCDMXOMS-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 428.54, ALogP 3.99, HBA 6, HBD 0, PSA 52.82, QED 0.43
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(CNC(=O)[C@@H](C)O)cc21
InChIKey: NAZSSWJTWYUHSW-GOSISDBHSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.52, ALogP 3.34, HBA 5, HBD 3, PSA 87.38, QED 0.42
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCCC1
InChIKey: QYFZGNQKVGYCKF-QHCPKHFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 461.65, ALogP 1.42, HBA 6, HBD 6, PSA 128.51, QED 0.19
Compound (SMILES): O=C(O)CNC(=O)CC1CC(=O)N1
InChIKey: IBUSTURNKQXROD-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alpha5beta1 integrin receptor in human K562 cells assessed as reduction in fibronectin-induced cell adhesion pre-incubated for 30 mins
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 186.17, ALogP -1.53, HBA 3, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): Cc1c(-c2cnc3ccccc3c2)ccc2c1CCNC2=O
InChIKey: XZSLEAXPZQWQSC-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 288.35, ALogP 3.5, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): [2H]C1([2H])NC(=O)N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C(F)(F)F)cc4)cn3)n2)[C@H]1C(C)C
InChIKey: LVRDYDOHWFEBQG-RDMILJEOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) using alpha-KG as substrate after 60 mins by resazurin based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 459.48, ALogP 4.41, HBA 6, HBD 2, PSA 87.97, QED 0.57
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2cccc(C)c2)nc1NCCN(C)C
InChIKey: VXDOHSJPPSBACW-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells using peptide substrate and ATP incubated for 1 hr by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.45, ALogP 2.16, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): OCc1noc(-c2ccccc2)n1
InChIKey: BOEQMFXGWDOSMJ-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 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 176.18, ALogP 1.23, HBA 4, HBD 1, PSA 59.15, QED 0.75
Compound (SMILES): COc1ccc(-n2c(CO[C@H]3CCOC3)nnc2N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)cn1
InChIKey: PQVZXGGQYNPGOA-RGUAHJAXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2R receptor expressed in HEK293 cells assessed as decrease in vasopressin-stimulated cAMP level treated with compound for 30 mins followed by vasopressin stinulation for 30 mins by microplate reader assay
Measurement: IC50 = 23047 nM (pChEMBL 4.639999866485596)
Descriptors: MW 485.95, ALogP 3.55, HBA 8, HBD 0, PSA 74.53, QED 0.51
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1C(=O)c1ccc(OCCC2CCOCC2)cc1
InChIKey: ZGBAPSHWPBXEKN-OPHFCASCSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Biochemical assay (MMP12)
Measurement: IC50 = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 505.57, ALogP 3.6, HBA 8, HBD 1, PSA 120.61, QED 0.44
Compound (SMILES): O=C(CC1CCCCC1)n1nc(Br)c(=O)[nH]c1=O
InChIKey: OSQBDYLIMZFUIZ-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of SQOR (unknown origin) using sodium sulfide, sodium sulfite and coenzyme Q1 by UV absorbance method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 316.16, ALogP 1.3, HBA 5, HBD 1, PSA 84.82, QED 0.89
Compound (SMILES): COc1ccc(OC(C)CN2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: RBHDUKXJDDGJKI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 384.48, ALogP 2.93, HBA 5, HBD 0, PSA 51.24, QED 0.73
Compound (SMILES): O=C(NCc1ccc(CN2CCOCC2)cc1)c1csc2nc[nH]c(=O)c12
InChIKey: KIPHUBKEJMESQU-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells assessed as reduction in S-adenosyl-L-homocysteine production preincubated for 15 mins followed by 1.5 uM of tRNALeu(CAG) substrate and SAM addition and measured after 45 mins by MTase-Glo assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 384.46, ALogP 1.75, HBA 6, HBD 2, PSA 87.32, QED 0.7
Compound (SMILES): CC(=O)Nc1cccc(Nc2cc3c(cn2)ncn3CC2CC2)c1
InChIKey: CSJZLVSSPDLCTJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 321.38, ALogP 3.54, HBA 5, HBD 2, PSA 71.84, QED 0.75
Compound (SMILES): O=C(c1c(O)cc(Cl)cc1Cl)N1CCC(Cc2cccnc2)C1
InChIKey: ZNDRAIKJKVXLHD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 351.23, ALogP 3.8, HBA 3, HBD 1, PSA 53.43, QED 0.92
Compound (SMILES): COCCN(C)C(=O)[C@H]1CC[C@@H](c2ccc3nc(C)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3c2)CC1
InChIKey: ILEAWXKITCTYRN-RLLQIKCJSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 543.63, ALogP 6.09, HBA 6, HBD 2, PSA 93.37, QED 0.33
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2ccc(OC)cc2O)c(OC)cc1O
InChIKey: UYJZNTJECWKAST-RMKNXTFCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 340.38, ALogP 3.74, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccncc3)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: YZFXVGADGLZCIJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 416.45, ALogP 1.95, HBA 9, HBD 3, PSA 118.24, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC[C@@H](CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: RFJKXMYYSBQHTF-CLRPQBSASA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells co-expressing NF-kappaB-SEAP reporter gene measured after 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 2400.25
Compound (SMILES): O=C(NCc1ncccc1F)c1cnc(C2CN(CCc3nc4cc(F)ccc4[nH]3)C2)o1
InChIKey: FFTGCUMQTXCDIH-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 438.44, ALogP 2.8, HBA 6, HBD 2, PSA 99.94, QED 0.46
Compound (SMILES): CN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(F)ccc1OCCF.Cl
InChIKey: YGLJFTGMBJXSPI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2435.9 nM (pChEMBL 5.610000133514404)
Descriptors: MW 472.61, ALogP 5.19, HBA 6, HBD 0, PSA 43.18, QED 0.27
Compound (SMILES): N#Cc1cnc(NS(=O)(=O)Cc2cc(Cl)cc(Cl)c2)c(O)n1
InChIKey: AEEULDQWUAJYBZ-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 359.19, ALogP 2.3, HBA 6, HBD 2, PSA 115.97, QED 0.87
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(OC2CNC2)c(-c2ccc(F)cc2)c1)c1ccc(OC2CNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XRQMNVDTXYYKLT-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 17030 nM (pChEMBL 4.769999980926514)
Descriptors: MW 545.56, ALogP 5.39, HBA 5, HBD 3, PSA 71.62, QED 0.28
Compound (SMILES): Cn1c(C(=O)NC2(c3ccc([C@@H](O)c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIKey: YBVGWRRPMBSVHG-HSZRJFAPSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) using 140 nM of PHGDH and 3-PG as substrate incubated for 20 mins in presence of NAD+, PSAT1, PSPH by diaphorase and resazurin dye based fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 482.37, ALogP 4.62, HBA 5, HBD 2, PSA 76.38, QED 0.44
Compound (SMILES): CC1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C2CC2)CC1
InChIKey: LHEFLIJAVBWAKU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.43, ALogP 1.96, HBA 6, HBD 1, PSA 88.29, QED 0.77
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccc(Cl)c(Cl)c3)c(-c3ccccc3)nn12
InChIKey: WIDKPQXTCLRTDY-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 477.31, ALogP 6.24, HBA 5, HBD 1, PSA 93.3, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)C1(NC(=O)OCc2ccccc2)CCCC1)C(=O)CF
InChIKey: AENCVERYXDTKDW-PMACEKPBSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Biological Assay: For exemplary compounds of the disclosure, Ki for inhibition of MALT1 was measured (Table E11). A concentration of 100 nM MALT1 was used for the assay.
Measurement: Ki = 1185 nM (pChEMBL 5.929999828338623)
Descriptors: MW 532.62, ALogP 1.5, HBA 6, HBD 5, PSA 166.71, QED 0.15
Compound (SMILES): Cc1cccc2c(Cc3cc4ccccc4[nH]3)c[nH]c12
InChIKey: WUPZJXFEGDXASR-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 in HepG2 cells incubated for 48 hrs by AlphaLISA assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 260.34, ALogP 4.55, HBA 0, HBD 2, PSA 31.58, QED 0.53
Compound (SMILES): CCOc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: FUGFBXZXIJOVKN-JTFADIMSSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 390.38, ALogP -2.35, HBA 12, HBD 4, PSA 197.93, QED 0.41
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccc(Cl)cc3)ccc12
InChIKey: BUVOJEVXYKYSCW-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.8, ALogP 4.27, HBA 4, HBD 1, PSA 76.74, QED 0.68
Compound (SMILES): C/C=C(\C)CNC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: DHAHKRZBHCUBKF-WVOVYOKDSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: Inhibition of [3H]Rev response element binding to HIV1 biotinylated-Rev protein expressed in Escherichia coli after 15 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.48, ALogP -3.52, HBA 10, HBD 8, PSA 189.47, QED 0.21
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: BMZYXLWLLWZVBA-PPAHWLEZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.04266 nM (pChEMBL 10.369999885559082)
Descriptors: MW 1901.21
Compound (SMILES): COc1ccc(-c2c(Nc3ccc(O)cn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: GOQWDZAFGVRMEH-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 501.55, ALogP 5.88, HBA 7, HBD 3, PSA 104.54, QED 0.26
Compound (SMILES): COc1ccc(CCN(C(=O)OC2CN3CCC2CC3)c2ccccc2)cc1
InChIKey: KHJKTXKHUACAIJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 380.49, ALogP 3.98, HBA 4, HBD 0, PSA 42.01, QED 0.76
Compound (SMILES): Cc1c(C(=O)N2CC(C)(C)OC(C)(C)C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: ASGWYPDMNAQCEA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.49, ALogP 2.51, HBA 7, HBD 1, PSA 93.11, QED 0.71
Compound (SMILES): Cn1cc(-c2coc(C(=O)N[C@@H]3CNCC[C@H]3c3ccc(Cl)cc3)c2)cn1
InChIKey: WCXIHKLVWXQBHJ-ZWKOTPCHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.87, ALogP 3.21, HBA 5, HBD 2, PSA 72.09, QED 0.72
Compound (SMILES): CN(C)C1CCN(c2ncc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: QIJSIGAQYIYSAU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6his-tagged SHP2 (2 to 593 residues) expressed in Escherichia coli BL21 Star (DE3) cells preincubated with IRS1_pY1172(dPEG8)pY1222 for 30 to 60 mins followed by addition of DiFMUP measured after 30 mins by fluorescence analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 366.3, ALogP 3.56, HBA 5, HBD 1, PSA 58.28, QED 0.9
Compound (SMILES): CCOC(=O)c1ccc(N/N=C(\C(=O)O)C(=O)C(F)(F)F)cc1
InChIKey: YHQRSLFYWKOZQQ-NVMNQCDNSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 332.23, ALogP 1.85, HBA 6, HBD 2, PSA 105.06, QED 0.36
Compound (SMILES): COC(=O)CNC(=O)C1Cc2cc(OC3CCCC3)c(OC)cc2C(c2ccccc2)=N1
InChIKey: YFZOTNMKCKNHIX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human U937 cells using [3H] cAMP as substrate incubated for 30 mins
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 436.51, ALogP 3.07, HBA 6, HBD 1, PSA 86.22, QED 0.67
Compound (SMILES): CN[C@@H]1CN(c2cc(F)c(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2F)C[C@@H]1F
InChIKey: SQZSNZZALOBTRY-DLBZAZTESA-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 6.699999809265137)
Descriptors: MW 463.53, ALogP 3.18, HBA 6, HBD 3, PSA 83.28, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3cc(OC)ccc3nc2Nc2ccc(NC(=O)CN3CCCC3)cc2)cc1
InChIKey: FBBMNNZTIFPCJF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system measured after 1 hr by HTRF assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 482.58, ALogP 5.7, HBA 6, HBD 2, PSA 75.72, QED 0.34
Compound (SMILES): COc1cc(OC)c(-c2cn3cc(N4CCNCC4)ccc3n2)cc1Cl.Cl
InChIKey: STTBCWCXEJPYNH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 372.86, ALogP 3.08, HBA 6, HBD 1, PSA 51.03, QED 0.76
Compound (SMILES): O=C(CCCNC(=O)N1CCCC1=O)NCCc1ccccc1
InChIKey: DCXFGCXTJMRUIH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.39, ALogP 1.46, HBA 3, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): c1ccc(-c2ccc3ncc(-c4nnco4)c(NCCCn4ccnc4)c3c2)cc1
InChIKey: AGTHZBSCWLGYCE-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Poison activity at recombinant human TOP1 expressed in baculovirus infected Sf9 insect cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA mobility measured after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 4.65, HBA 7, HBD 1, PSA 81.66, QED 0.4
Compound (SMILES): COc1ccc2cc(C#N)cnc2c1
InChIKey: BEVFOGIUYIGEEB-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 184.2, ALogP 2.12, HBA 3, HBD 0, PSA 45.91, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccccc2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1
InChIKey: XTLKSWGMTSLSLO-ICBNADEASA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.46, ALogP -0.1, HBA 8, HBD 5, PSA 145.55, QED 0.43
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(N6CCC(N)CC6)n5)CC4)cc3n2)cc1Cl
InChIKey: CEIIBIMDSDMFIF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 549.08, ALogP 3.72, HBA 10, HBD 1, PSA 97.28, QED 0.39
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2cc(C#N)cc(C#N)c2)s1
InChIKey: PHBHPSWENIIJLO-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 326.38, ALogP 2.99, HBA 6, HBD 1, PSA 98.8, QED 0.82
Compound (SMILES): COc1ccc(N(Cc2cccc(F)c2)NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: LJZKZXJPHHZDQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 521.64, ALogP 4.28, HBA 6, HBD 2, PSA 69.31, QED 0.29
Compound (SMILES): Cn1ccc2c1c1c(-c3ccoc3)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PGNXUGRHMLWNMG-NFBAFIMDSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human ADK using [3H]-adenosine as substrate after 20 mins by TLC scanner-based analysis relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.37, ALogP 0.79, HBA 9, HBD 3, PSA 118.7, QED 0.49
Compound (SMILES): COC1CN=C2c3ccn([C@@H]4O[C@H]([C@H](O)c5ccc(Cl)cc5)[C@@H](O)[C@H]4O)c3N=CN21
InChIKey: JNTYAYKBSNBARW-MDSNGIMYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human recombinant PRMT5/MEP50 expressed in baculovirus infected High-five cells using histone 4 peptide as substrate in presence of [3H]SAM preincubated for 20 mins followed by [3H]SAM addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 432.86, ALogP 1.2, HBA 9, HBD 3, PSA 112.04, QED 0.67
Compound (SMILES): Cc1nc(N)sc1-c1csc(Nc2cccc(Cl)c2)n1
InChIKey: INVOYWWEOUZFHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 322.85, ALogP 4.55, HBA 6, HBD 2, PSA 63.83, QED 0.74
Compound (SMILES): Oc1cccc2c1-c1cncn1C2
InChIKey: FQJHIXJNTJLXIQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 172.19, ALogP 1.62, HBA 3, HBD 1, PSA 38.05, QED 0.56
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccnc(N3CCc4ccccc4C3)c2)C1
InChIKey: GPFFVTDRKDVTRS-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 347.42, ALogP 1.93, HBA 5, HBD 1, PSA 72.26, QED 0.86
Compound (SMILES): CCN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc(Cl)ccc21
InChIKey: AWODLBDOTQJIQR-HKWRFOASSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3408.1 nM (pChEMBL 5.46999979019165)
Descriptors: MW 378.84, ALogP 2.17, HBA 5, HBD 2, PSA 104.86, QED 0.8
Compound (SMILES): CC(C)(COc1ccc(-c2ccc(-c3nc4cc(Cl)ccc4[nH]3)cn2)cn1)C(=O)O
InChIKey: VIESBBSLVITZSP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 422.87, ALogP 4.83, HBA 5, HBD 2, PSA 100.99, QED 0.46
Compound (SMILES): CC.Cc1c(C(=O)N2CCN(C(=O)C3CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FYJZUWRVQUIOQA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 425.49
Compound (SMILES): COc1ccc(-c2cnc3ccc(NCc4cccc(Cl)c4)nn23)cc1
InChIKey: GZGVNTDSQDEWOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 10746 nM (pChEMBL 4.96999979019165)
Descriptors: MW 364.84, ALogP 4.67, HBA 5, HBD 1, PSA 51.45, QED 0.56
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: MVNZNRPLXGNATD-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.49, ALogP 3.07, HBA 7, HBD 1, PSA 94.38, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: GBIDMXBUEMYTCB-HXZHMABRSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1581.8
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)NC)c2)o1
InChIKey: RXFXUTDMWSSFCJ-GOSISDBHSA-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-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 458.52, ALogP 2.15, HBA 6, HBD 4, PSA 140.98, QED 0.12
Compound (SMILES): Cl.Cl.OCCC/C(=C(\c1ccc(Br)cc1)c1ccc(N2CCNCC2)cc1)c1ccccc1
InChIKey: KSOHJXHZMVIUAY-ZNKLZGLFSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 477.45, ALogP 5.59, HBA 3, HBD 2, PSA 35.5, QED 0.44
Compound (SMILES): COc1cc2nnc3c(c(C)nn3C)c2cc1OC
InChIKey: YMXMFBOYVFQPMB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal His-tagged PDE10A2 expressed in HEK293 cells using cAMP as substrate measured after 60 mins
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 258.28, ALogP 1.84, HBA 6, HBD 0, PSA 62.06, QED 0.7
Compound (SMILES): O=C(Nc1ccc(OCc2nc3ccccc3s2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: VDKAYSWRDYDINC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils preincubated for 10 mins followed by Ca2+ ionophore A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 444.34, ALogP 6.83, HBA 4, HBD 2, PSA 63.25, QED 0.35
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)Nc1ccn2cc(-c3cc(Cl)c(OC)cc3OC)nc2c1
InChIKey: UIYUZBKTTZUVEM-ODXCJYRJSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 416.91, ALogP 3.98, HBA 6, HBD 2, PSA 90.88, QED 0.61
Compound (SMILES): COc1cncc(-c2n[nH]c3ccc(NCc4ccccc4NS(C)(=O)=O)cc23)c1
InChIKey: KLRHVYIKUMOTHW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human GST-tagged TRKA (436 to 790) expressed in baculovirus expression system using TK-biotin peptide as substrate incubated for 45 min by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 423.5, ALogP 3.62, HBA 6, HBD 3, PSA 109, QED 0.42
Compound (SMILES): COCC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: RCYSKZYQEULPIS-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 biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 520.66, ALogP 3.4, HBA 8, HBD 2, PSA 95.61, QED 0.39
Compound (SMILES): Cc1cc(C(=O)NC2CCCC2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: BZPQRNGQRDSMSS-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 372.54, ALogP 3.96, HBA 5, HBD 1, PSA 50.16, QED 0.86
Compound (SMILES): Cc1cc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C)c2)ccc1F
InChIKey: LEOZOVLOEOWBAL-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive inhibition of human N-terminal His6-SUMO tagged WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold(DE3) cells using 10-mer-Thr-FAM peptide as substrate after 1 hr by TR-FRET assay
Measurement: Kd = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 460.53, ALogP 4.85, HBA 4, HBD 2, PSA 62.81, QED 0.42
Compound (SMILES): COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3cccc(C#N)c3)NC(=O)c3ccc(Cl)cn3)C2)cc1
InChIKey: NRTVVHHPXZSWNX-SPQIZYAFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.308 nM (pChEMBL 8.880000114440918)
Descriptors: MW 869.27, ALogP 3.56, HBA 10, HBD 3, PSA 204.73, QED 0.14
Compound (SMILES): CNCC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc([C@]34CCOC[C@H]3C4)n2)cc1
InChIKey: XCKLKDNLLOOUEB-VFNWGFHPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 430.53, ALogP 1.52, HBA 7, HBD 2, PSA 110.28, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(C(F)(F)F)Nc2nc3ccccc3n2[C@@H]1c1ccoc1
InChIKey: MDRQWSHSHLNIKV-CQSZACIVSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant A2B receptor expressed in human HEK293 cell membranes incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 13.75 nM (pChEMBL 7.860000133514404)
Descriptors: MW 377.32, ALogP 4.02, HBA 6, HBD 1, PSA 69.29, QED 0.7
Compound (SMILES): CCOC(=O)Oc1c(Cl)cc2oc(=O)sc2c1Cl
InChIKey: OAYQQSYWHCMOSP-UHFFFAOYSA-N
Target: Cullin-4A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13619
Assay: Inhibition of GST-tagged CUL4A/Rbxl ubiquitin ligase activity (unknown origin) assessed as reduction in reconstituted DDB1 ubiquitination in presence of ubiquitin, El, E2 and DDB1 incubated for 1 hr by Western blotting analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 309.13, ALogP 3.7, HBA 6, HBD 0, PSA 65.74, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)C2CCC[C@@H]2C(=O)NO)cc1
InChIKey: ANANJHAIYQIZQE-PXYINDEMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) pre-incubated for 5 mins before Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate addition and measured over 30 mins by fluorometric assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 299.35, ALogP 1.14, HBA 5, HBD 2, PSA 92.7, QED 0.64
Compound (SMILES): Cc1nc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)ccc1F
InChIKey: ZWDIDKUSTKOXBW-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by ATP addition and measured after 30 mins by microfluidic mobility shift assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 464.55, ALogP 5.46, HBA 7, HBD 2, PSA 75.62, QED 0.41
Compound (SMILES): COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(C(=O)c3ccccc3)sc21
InChIKey: PZZDIFKUMCOSHT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 448.54, ALogP 3.65, HBA 7, HBD 0, PSA 70.3, QED 0.39
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncn3)cc2NCCCCN)c1
InChIKey: PUWMKOYQLBAFNL-QGZVFWFLSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 419.53, ALogP 3.79, HBA 6, HBD 3, PSA 102.16, QED 0.43
Compound (SMILES): Cc1ccc(-n2cnnc2-c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)cc1
InChIKey: WSJAPPMZVLWPFU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3) )-codon plus-RIL cells incubated for 4 hrs in dark condition by fluorescence anisotropy binding assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 373.46, ALogP 3.58, HBA 5, HBD 0, PSA 54.26, QED 0.7
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3cncnc3)cc12
InChIKey: LQACHSKOFRRQDO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 349.44, ALogP 3.64, HBA 5, HBD 2, PSA 93.79, QED 0.68
Compound (SMILES): CC(=O)c1cccc(-c2cnc3ccc(-c4cccc(N)c4)nn23)c1
InChIKey: UYXPPVRPPHJGQA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 328.38, ALogP 3.85, HBA 5, HBD 1, PSA 73.28, QED 0.46
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(N4CCOCC4)ccc3s1)CCNC2
InChIKey: WUXSRNBPIDBGQA-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 485.68, ALogP 3.83, HBA 8, HBD 3, PSA 78.52, QED 0.47
Compound (SMILES): COc1ccc(N2CCN(c3ccn4cc(-c5cc(Cl)c(OC)cc5OC)nc4c3)CC2)nc1
InChIKey: XSCWIDJSNLGBKW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 87.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 479.97, ALogP 4.4, HBA 8, HBD 0, PSA 64.36, QED 0.41
Compound (SMILES): FC(F)(F)Oc1ccc(Oc2ccnc(N3CCC[C@@H](NC(=S)Nc4cccnc4)C3)c2Cl)c(Cl)c1
InChIKey: QSIQKTWTIMWDNS-OAHLLOKOSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of JJH350 binding to ABHD12 in mouse brain membrane proteome incubated for 20 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 558.41, ALogP 6.43, HBA 6, HBD 2, PSA 71.54, QED 0.34
Compound (SMILES): CCOc1cc(OC)cc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: LMTBKXLCGOPLTE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.39, ALogP 1.86, HBA 5, HBD 2, PSA 93.73, QED 0.73
Compound (SMILES): NC(=S)c1cncc(-c2ccc(O)cc2)c1
InChIKey: ZCFCGXJKXSNFAZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.29, ALogP 2.09, HBA 3, HBD 2, PSA 59.14, QED 0.78
Compound (SMILES): CC(C)CNc1ncc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)cn1
InChIKey: ZRQSBXDRVGUCPR-ZWSORDCHSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 493.38, ALogP 4.26, HBA 8, HBD 2, PSA 104.65, QED 0.55
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(CNS(=O)(=O)c3c(C)c(C)cc(C)c3C)cc2)c1C
InChIKey: POCCLYOYBWBDJD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase expressed in baculovirus infected insect cells using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH generating system by fluorescence based analysis
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 528.74, ALogP 5.11, HBA 4, HBD 2, PSA 92.34, QED 0.42
Compound (SMILES): CNc1nc(Nc2ccc(OC)cc2)c2cnn(C)c2n1
InChIKey: DKJSGILERRTDSF-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 284.32, ALogP 2.16, HBA 7, HBD 2, PSA 76.89, QED 0.76
Compound (SMILES): COc1cccc(OCC(=O)Nc2cccc(NC(=O)c3ccc(N(C)C)cc3)c2)c1
InChIKey: HHYPQFXFVPPSRQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.48, ALogP 4.03, HBA 5, HBD 2, PSA 79.9, QED 0.58