lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2cccc3c2CCN3Cc2ccc(Cl)cc2)c(C)c1
InChIKey: KMAJXWLYBSVYGO-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.03, ALogP 5.11, HBA 4, HBD 1, PSA 77.92, QED 0.49
Compound (SMILES): O=c1c2cc(F)ccc2n2c(=S)[nH]nc2n1CCC1CCC(F)(F)CC1
InChIKey: SMSXXOCVHDEVRC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.41, ALogP 4.06, HBA 5, HBD 1, PSA 55.09, QED 0.7
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4cc(Cl)ccc4n3)C2)cc1
InChIKey: MLHCNCBAGXONLE-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 437.93, ALogP 4.35, HBA 5, HBD 2, PSA 87.22, QED 0.62
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC/C(=N\Nc5cccc([N+](=O)[O-])c5)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: PEHUIZXMYUOBEM-SSLOASEISA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 61200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 593.85, ALogP 8.76, HBA 6, HBD 2, PSA 96.99, QED 0.27
Compound (SMILES): CN1CCCn2cc(nn2)-c2nccc3[nH]c(nc23)-c2n[nH]c3ccc(cc23)-c2cncc(c2)C1
InChIKey: FKDIRJDOTOCJHL-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.52, ALogP 3.66, HBA 8, HBD 2, PSA 117.09, QED 0.35
Compound (SMILES): O=C(/N=c1\s[nH]c(=O)n1C[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: LNVDOUYDQSSEGZ-MOWOTRKXSA-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 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 537.64, ALogP 4.35, HBA 6, HBD 2, PSA 96.68, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ncccc12)C(N)=O
InChIKey: MMUGHKVLFPFIJG-VABKMULXSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human N-terminal His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL using GPKRIA peptide and SAM as substrate pre-incubated for 10 mins in presence of SAM followed by substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 567.7, ALogP -0.38, HBA 7, HBD 7, PSA 222.41, QED 0.09
Compound (SMILES): COc1cccc2c(N(C)c3nc(C)nc4c3CCC4)cccc12
InChIKey: KDBCEMKQVRYTRG-UHFFFAOYSA-N
Target: Tubulin beta-3 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q13509
Assay: Inhibition of beta3 Tubulin (unknown origin) expressed in human HeLa cell line assessed as inhibition of cell proliferation measured after 48 hrs by SRB method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 319.41, ALogP 4.2, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CC(C)(O)C(C)(C)NC(=O)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: BZKZSZQTDPWXFL-LIXHSBQKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 641.62, ALogP 6.42, HBA 4, HBD 2, PSA 83.47, QED 0.28
Compound (SMILES): CCn1cc(/C(=N/Nc2nc(-c3ccc(OC)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCCC4)cs3)ccc21
InChIKey: BSLWATNMBMZJME-AWYAZMPSSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 635.74, ALogP 7.76, HBA 10, HBD 1, PSA 91.36, QED 0.13
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F)c1cnc2[nH]ccc2n1
InChIKey: VLGTVRUUTFWJMF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 404.76, ALogP 3.86, HBA 5, HBD 3, PSA 108.58, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCC[C@H](CSC[C@H](N)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](CN[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)CC(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIKey: YKNLJWFKZTVZND-HQOCORJMSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 (unknown origin)
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 2358.26
Compound (SMILES): C=CC(=O)N1CCC=C(c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: XRMFYNTXRQPSMN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 377.45, ALogP 2.67, HBA 4, HBD 2, PSA 90.98, QED 0.76
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@@H]21)c1cc2ccccc2[nH]1
InChIKey: XUAGVHSWKPRGFP-JTHBVZDNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human D2L receptor expressed in HEK293 cells after 90 mins by microbeta counting based assay
Measurement: Ki = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 421.5, ALogP 3.22, HBA 5, HBD 3, PSA 86.82, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(-c3c(C(N)=O)[nH]c4ccc(Cl)cc34)cc2)CC1
InChIKey: KHIMTRSDQCUUCZ-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 368.87, ALogP 3.34, HBA 3, HBD 2, PSA 65.36, QED 0.74
Compound (SMILES): Cc1ccnc(NC(c2ccccc2C)c2ccc3cccnc3c2O)c1
InChIKey: PZMILTQIKJUYDG-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 355.44, ALogP 5.15, HBA 4, HBD 2, PSA 58.04, QED 0.53
Compound (SMILES): CC1CN(C(=O)CCCc2cccc3ncccc23)CCN1c1ccc(F)cn1
InChIKey: ZOGVIISMJBWYEC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 392.48, ALogP 3.83, HBA 4, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): O=C(Cc1ccc(Nc2ncnc3[nH]ccc23)cc1)NC1CC1
InChIKey: CDPCXJXLRKCOBQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 307.36, ALogP 2.52, HBA 4, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): COc1ccc(-c2cccc(C#N)c2)n2nc(C3(CO)CC3)nc12
InChIKey: ISQATORZDJOLJP-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 320.35, ALogP 2.3, HBA 6, HBD 1, PSA 83.44, QED 0.8
Compound (SMILES): CCCCN(c1nc2c(C(=O)N(C)CCO)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: CARJCBIUHZDZKU-HXUWFJFHSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 539.64, ALogP 5.11, HBA 8, HBD 2, PSA 124.27, QED 0.24
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2c(c1)/C(=C\c1ccc3[nH]ncc3c1)C(=O)N2
InChIKey: WJUOZHCGWAYBNR-DEDYPNTBSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 11560 nM (pChEMBL 4.940000057220459)
Descriptors: MW 415.5, ALogP 3.87, HBA 4, HBD 3, PSA 90.12, QED 0.55
Compound (SMILES): CCCCN[C@@H](Cc1ccccc1)C(=O)NCCC1CCCCCC1
InChIKey: VMJNVGGLSQMZAO-NRFANRHFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate measured for 5 mins by Ellman's method
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 344.54, ALogP 4.46, HBA 2, HBD 2, PSA 41.13, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)c1
InChIKey: BWUDFDISHJZZSP-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 688.21, ALogP 8.28, HBA 7, HBD 3, PSA 98.41, QED 0.12
Compound (SMILES): C=CCNC(=O)/C=C/c1c[nH]c2ccc(OC)cc12
InChIKey: HDLFQFAQPOYSJW-QPJJXVBHSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 256.31, ALogP 2.49, HBA 2, HBD 2, PSA 54.12, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCCc2ccc(-c3ccncc3)cc21
InChIKey: FKIACWSTAULOAR-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.29, ALogP 6.04, HBA 2, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl
InChIKey: SRMSUPBGLUBVJZ-KLXOBSBYSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 459.59, ALogP 4.39, HBA 5, HBD 1, PSA 77.68, QED 0.49
Compound (SMILES): O=C(NCc1cccnc1)c1cnc2[nH]cc(-c3cc(F)c4nccc(-c5cccnc5)c4c3)c2c1
InChIKey: XLCGSUWTGKAGTE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 474.5, ALogP 5.3, HBA 5, HBD 2, PSA 96.45, QED 0.35
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC(F)(COCc4c(-c5ccccc5F)noc4C4CC4)CC3)sc2c1
InChIKey: ZYIHHLGFESWKCF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 543.57, ALogP 6.33, HBA 7, HBD 1, PSA 88.69, QED 0.28
Compound (SMILES): N#Cc1cccc(NC(=O)COc2ccc(C(=O)c3cc(Cl)ccc3Br)cc2)c1F
InChIKey: AMVFKADOQURGGI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG stably expressed in HEK293 cell membranes assessed as unlabelled dofetilide IC50 at 3 uM measured after 60 mins by microbeta liquid scintillation counting method (Rvb = 9.1 to 11.7 nM)
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 487.71, ALogP 5.36, HBA 4, HBD 1, PSA 79.19, QED 0.47
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)Cc2ccccc2)CC1
InChIKey: WOYKSNSHSPBHMR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled co-activator SRC1 recruitment incubated for 1 hr by FRET assay
Measurement: IC50 = 2048 nM (pChEMBL 5.690000057220459)
Descriptors: MW 413.54, ALogP 2.64, HBA 4, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): Cc1cc(Nc2cc(N)ccn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: XUHICZYFZVWVSY-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 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 339.4, ALogP 2.24, HBA 6, HBD 3, PSA 102.04, QED 0.78
Compound (SMILES): CCCCCC/C=C/CCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YHYILWVEULQOQU-DXZWLVDASA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 526.62, ALogP 1.1, HBA 12, HBD 4, PSA 191.78, QED 0.2
Compound (SMILES): C=CC(=O)NC(Cc1ccccc1)C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: GLRFVOOMFBLXQE-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.54, ALogP 2.84, HBA 6, HBD 3, PSA 117.07, QED 0.28
Compound (SMILES): Cc1ccc(CN(CCO)Cc2nn(-c3ccccc3F)c3c2CCS(=O)(=O)O3)cc1
InChIKey: KJYHYIOLTGJNSN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 445.52, ALogP 2.58, HBA 7, HBD 1, PSA 84.66, QED 0.56
Compound (SMILES): COc1cccc(C(=O)CSc2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)c1
InChIKey: FOZDSNVHRHBPTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 469.6 nM (pChEMBL 6.329999923706055)
Descriptors: MW 405.46, ALogP 2.37, HBA 8, HBD 1, PSA 125.38, QED 0.47
Compound (SMILES): Cc1cc(Nc2ccc3c(C)cc(=O)oc3c2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: WABBRQRQLDZQOT-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 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 469.53, ALogP 4.76, HBA 9, HBD 2, PSA 114, QED 0.27
Compound (SMILES): Cn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)ccc1=O
InChIKey: KJJMNWWMDYYZSU-INIZCTEOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 468.48, ALogP 4.17, HBA 6, HBD 3, PSA 87.63, QED 0.42
Compound (SMILES): c1cc(NCc2ccc3nc(NC4CCCCC4)sc3c2)ccn1
InChIKey: HRTXVTJXLRNOBY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 27712 nM (pChEMBL 4.559999942779541)
Descriptors: MW 338.48, ALogP 5.05, HBA 5, HBD 2, PSA 49.84, QED 0.68
Compound (SMILES): NC(=O)c1c(NC(=S)NC(=O)c2ccc(Cl)cc2)sc2c1CCC2
InChIKey: OZBIYLGREOSUQC-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human ANO1 channel expressed in HEK293 cells incubated for 10 mins by FLIPR assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 379.89, ALogP 3.12, HBA 4, HBD 3, PSA 84.22, QED 0.72
Compound (SMILES): O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NCc4ccccn4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: DRPRHELCKDVINK-XNIJJKJLSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 486.81, ALogP 0.26, HBA 11, HBD 5, PSA 184.97, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#Cc4cccs4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: WGFNHVCWSDXXPH-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 636.73, ALogP 5.62, HBA 8, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): CCCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N3CCOCC3)c2c(=O)[nH]1
InChIKey: KQTHMJQYAVGWLX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of FITC-GDA binding to human HSP90-beta incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 448.57, ALogP 3.97, HBA 6, HBD 1, PSA 80.22, QED 0.65
Compound (SMILES): NC(=O)C(SCc1cccc(C(F)(F)F)c1)C1CCCC1
InChIKey: VJIRRQNRJLWXLL-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 317.38, ALogP 3.98, HBA 2, HBD 1, PSA 43.09, QED 0.89
Compound (SMILES): NC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1OC(F)(F)F
InChIKey: ANDVXYDJSSGKLI-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 354.72, ALogP 4.49, HBA 2, HBD 2, PSA 68.11, QED 0.73
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3ccc(F)cc3C(F)F)nc2c1
InChIKey: JGKUQHWBZKYFRA-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K-mdx utrnA-luc cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 369.28, ALogP 5.14, HBA 4, HBD 0, PSA 52.33, QED 0.58
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: WTWFKTBGRXTKGS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 cells using kinase substrate22 by mobility shift assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 956.57, ALogP 6.87, HBA 14, HBD 5, PSA 221.13, QED 0.05
Compound (SMILES): Cc1ccnc(NC(=O)COc2ccc3ccccc3c2)c1
InChIKey: RLHGEJCYQLDZJL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Displacement of tracer K5 from N-terminal nanoluciferase-tagged RIOK2 (unknown origin) expressed in HEK293 cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.34, ALogP 3.56, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): C=CC(=O)NCCCNc1nc(N2CCCC2)nc2cc(OC)c(OC)cc12
InChIKey: QTHRXIUTSUVNPH-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of recombinant SETD8 catalytic domain (unknown origin) (232 to 393 residues) expressed in Escherichia coli assessed as reduction in incorporation of [3H]-labeled methyl group into biotinylated H4 (1 to 24) peptide measured after 5 hrs using [3H-SAM] by scintillation proximity assay
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 385.47, ALogP 2.35, HBA 7, HBD 2, PSA 88.61, QED 0.51
Compound (SMILES): CN1CCN(Cc2ccc(Nc3nc(Oc4ccc5ccc(=O)[nH]c5c4)c4sccc4n3)cc2)CC1
InChIKey: VFRNIENYVBLLKL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate incubated for 20 mins by Mobility shift assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 498.61, ALogP 4.82, HBA 8, HBD 2, PSA 86.38, QED 0.35
Compound (SMILES): COCCNc1ncc2c(n1)N(C)CCN(c1cccc(-c3nnc(C)o3)c1)C2=O
InChIKey: UITIZVOWNYPKSR-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.45, ALogP 1.99, HBA 9, HBD 1, PSA 109.51, QED 0.61
Compound (SMILES): OC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CC(F)(F)C4)ccn3)ccn2)COC1
InChIKey: WGFSFOGIHGZNEX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) measured after 120 mins of incubation by ADP-Glo kinase assay
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 455.47, ALogP 4.27, HBA 8, HBD 2, PSA 94.32, QED 0.55
Compound (SMILES): Fc1ccccc1-n1cc(-c2ccnc(NCC(F)F)n2)cn1
InChIKey: NVHVHGKQSJDQFN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-tagged DYRK1B (unknown origin) incubated for 30 mins using DYRKtide by ADP-Glo assay
Measurement: IC50 = 6982 nM (pChEMBL 5.159999847412109)
Descriptors: MW 319.29, ALogP 3.15, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CN1CCCCC1CCN1c2ccc(Br)cc2Sc2cc(Br)ccc21.Cl
InChIKey: XZKCKZLJVQITEO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human D2 receptor (unknown origin) expressed in HEK293 cell membranes
Measurement: Ki = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 482.29, ALogP 6.69, HBA 3, HBD 0, PSA 6.48, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(Nc3ncnc4[nH]c(-c5ccc(S(C)(=O)=O)cc5)cc34)cc2)no1
InChIKey: ZBZATSVLKXDTMV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 544.64, ALogP 5.24, HBA 8, HBD 3, PSA 142.87, QED 0.25
Compound (SMILES): COc1ncc(-c2cc3c(N4CCOC[C@H]4C)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: NHXSXYJRGCSCSS-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length His-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate by ADP-Glo reagent based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 533.58, ALogP 4.07, HBA 9, HBD 1, PSA 106.54, QED 0.4
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCNC(=O)CCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccccc1
InChIKey: IBGWLSYPVQSCKO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 122.5 nM (pChEMBL 6.909999847412109)
Descriptors: MW 992.53, ALogP 7.14, HBA 11, HBD 4, PSA 216.34, QED 0.05
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCN3S(=O)(=O)Cc2ccccc2)CC1
InChIKey: OXPBHCJFKFTZRJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled co-activator SRC1 recruitment incubated for 1 hr by FRET assay
Measurement: IC50 = 46440 nM (pChEMBL 4.329999923706055)
Descriptors: MW 399.52, ALogP 2.25, HBA 4, HBD 0, PSA 60.93, QED 0.79
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)NCCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: FGLJRTCRTWNNIT-NRFANRHFSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 443.51, ALogP 2.5, HBA 6, HBD 2, PSA 108.28, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: ZJAJTDFDSZMRDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 411.46, ALogP 2.59, HBA 6, HBD 2, PSA 84.19, QED 0.38
Compound (SMILES): Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2Br)cccc1-c1cccc(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2Br)c1C
InChIKey: SDCCYXRWWJGRKC-UWXQCODUSA-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 (unknown origin) by ELISA
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 834.65, ALogP 9.53, HBA 6, HBD 2, PSA 99.54, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@@H]1NC[C@H](Cc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@H](CC3CCCCC3)NC(=O)c3ccno3)C3CCCCC3)nn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.O=C(O)C(F)(F)F
InChIKey: XYRPEFQPZGZOTL-KLGORFNCSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human EA.hy926 cells assessed as stimulation of calcium mobilization by Fluo-4-AM dye-based FLIPR assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1470.73
Compound (SMILES): Cc1ncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccc(F)c6)nccc5[nH]4)c3c2)n1C
InChIKey: OAUCZZGUADADTK-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.44, ALogP 4.41, HBA 6, HBD 2, PSA 100.96, QED 0.44
Compound (SMILES): O=C(NC1CCC(O)CC1)c1csc(-c2ccc(OC(F)F)c3oc4ccccc4c23)n1
InChIKey: MWEYPUJMQDCRGE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B using [3H]cAMP as substrate incubated for 5 mins followed by substrate addition and measured after 10 mins by scintillation proximity assay
Measurement: IC50 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 458.49, ALogP 5.34, HBA 6, HBD 2, PSA 84.59, QED 0.42
Compound (SMILES): CCP(=O)(OC)c1ccc2nc(-c3cccc(OC(F)F)c3)oc2c1
InChIKey: UGAHEHWDWCWEAW-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K-mdx utrnA-luc cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.29, ALogP 4.67, HBA 5, HBD 0, PSA 61.56, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc3scc(-c4ccccc4OC)c3n2)cc1
InChIKey: YPPUDNFZYQCHLP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.47, ALogP 4.47, HBA 6, HBD 2, PSA 76.14, QED 0.53
Compound (SMILES): CN1CCC[C@H]1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl
InChIKey: OCAIWVBOBFRZBY-CJGRHYNCSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 443.59, ALogP 5.6, HBA 4, HBD 2, PSA 52.93, QED 0.42
Compound (SMILES): Cc1c(Cc2cccc(F)c2)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
InChIKey: KWFKYSLATLMRHB-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 468.53, ALogP 2.77, HBA 6, HBD 2, PSA 106, QED 0.49
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccncc4)nc4ccccc34)CC1)O2
InChIKey: MPKJVXQCQXJXMN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human C-terminal His-tagged ACC1 (1 to 2383 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: IC50 = 11.31 nM (pChEMBL 7.949999809265137)
Descriptors: MW 495.58, ALogP 4.89, HBA 7, HBD 0, PSA 90.21, QED 0.39
Compound (SMILES): O=C(CCCCOc1ccccc1C(=O)Nc1cccc2[nH]cnc12)NO
InChIKey: GTCSBZSXTODQCG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 368.39, ALogP 2.87, HBA 5, HBD 4, PSA 116.34, QED 0.28
Compound (SMILES): CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(O)c6)cc45)cc23)c1
InChIKey: OUHTZPRTFJVBLJ-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 507.57, ALogP 5.65, HBA 6, HBD 4, PSA 105.75, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)c1
InChIKey: ZSRJHKPSYBRKTN-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 451.49, ALogP 3.37, HBA 6, HBD 3, PSA 117.07, QED 0.33
Compound (SMILES): Cl.O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIKey: YRBWCJJMWLQUOQ-WCFRLSLOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 expressed in baculovirus expression system using peptide substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 407.45, ALogP 2.24, HBA 6, HBD 3, PSA 77.99, QED 0.41
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3cccc(C(F)F)c3)nc2c1
InChIKey: CVTIBCMNXPQIRG-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K-mdx utrnA-luc cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 351.29, ALogP 5, HBA 4, HBD 0, PSA 52.33, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2CCCCOc1ccc(-c2nnn[nH]2)cc1
InChIKey: DVAGQYKBKMUHFF-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A expressed in Sf9 cells using cAMP as substrate after 3 hrs by IMAP TR-FRET assay
Measurement: IC50 = 3.91 nM (pChEMBL 8.40999984741211)
Descriptors: MW 351.37, ALogP 1.45, HBA 9, HBD 2, PSA 133.31, QED 0.48
Compound (SMILES): CCN(C(=O)c1ccc(C(C)(C)C)cc1)c1ccc(C(=O)NO)cc1
InChIKey: XEXFBFZWKSNYMQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.42, ALogP 3.77, HBA 3, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIKey: DTWWXEQMVCWVMQ-BONVTDFDSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 396.78, ALogP 2.43, HBA 4, HBD 3, PSA 92.35, QED 0.74
Compound (SMILES): C#Cc1ccc(-c2cc(=O)c3cc(OC)c4c(OC)ccc(OC)c4c3o2)cc1
InChIKey: KCLCSXYBIVCBKA-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in baculovirus infected insect cells using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition and measured after 15 mins by EROD assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 386.4, ALogP 4.62, HBA 5, HBD 0, PSA 57.9, QED 0.38
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1cc(=O)n2cc(F)ccc2c1-c1cccc(F)c1
InChIKey: QZBSYEROCKEAIL-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.41, ALogP 3.66, HBA 7, HBD 2, PSA 109.1, QED 0.52
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1)CC/C=C(\C)C(=O)NCc1cccnc1
InChIKey: VVMOFVVQGMQKDZ-ZSAHREGPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21(DE3) assessed as reduction in LTB4 and 5-H(P)ETE formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 530.75, ALogP 7.98, HBA 4, HBD 2, PSA 71.45, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(N)=O)C1=O
InChIKey: TVFRELBLSZIXKF-MMAGAWAJSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 1749.17
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)C(C)C)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: QLMICPWFXLJOEI-HKENPCLDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 579.69, ALogP 2.33, HBA 8, HBD 5, PSA 140.59, QED 0.3
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OC(=O)N(C)C
InChIKey: DGIUFKOTVNGVKP-ZRDIBKRKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 422.53, ALogP 4.25, HBA 4, HBD 0, PSA 59.08, QED 0.65
Compound (SMILES): COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1[N+](=O)[O-]
InChIKey: JHNUQPPKLNYDNL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 < 0.508 nM (pChEMBL 9.293999671936035)
Descriptors: MW 527.61, ALogP 4.26, HBA 12, HBD 2, PSA 134.99, QED 0.23
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3ccc4ncccc4c3)c2c1
InChIKey: UYKPAASBLHVCBO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 302.34, ALogP 3.14, HBA 3, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): COc1ccccc1NC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12
InChIKey: QVXYIMVIRWTMCH-NDTPWURASA-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 = 50760 nM (pChEMBL 4.289999961853027)
Descriptors: MW 479.48, ALogP -0.75, HBA 10, HBD 6, PSA 167.17, QED 0.27
Compound (SMILES): CCCCCCCCC[C@@H](C)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YHJBQVKMEHMNSJ-JBDHLQPBSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 528.63, ALogP 1.18, HBA 12, HBD 4, PSA 191.78, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2cc(=O)oc3cc(N(C)C)ccc23)cc1
InChIKey: TVWGATKOQLXGAB-IOWSJCHKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 211.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 635.78, ALogP 3.85, HBA 8, HBD 2, PSA 129.39, QED 0.2
Compound (SMILES): O=C(CCCCCCC(=O)Nc1n[nH]c2cc(-c3ccncc3)ccc12)NO
InChIKey: XJRZGSQLQPWVJK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 381.44, ALogP 3.41, HBA 5, HBD 4, PSA 120, QED 0.26
Compound (SMILES): CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1
InChIKey: FHRWHNJJQGSCQC-GDLZYMKVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed in human HEK293 cell membrane incubated for 2 hrs by solid scintillation counting method
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 491.63, ALogP 6.41, HBA 3, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C)C(=O)C3)cc2n1
InChIKey: MNYPULXTSIJACL-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)
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 491.62, ALogP 2.7, HBA 9, HBD 0, PSA 79.62, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1C[C@H](F)CN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(C)C)C(C)C)[C@@H](C)O)C(N)=O
InChIKey: DQCFVJGRYDCVAX-HRXOMLOVSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1830.11
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc(NCCN4CCOCC4)nc(N4CCOCC4)n3)CC2)cc1
InChIKey: DKDFDSOORMDRIU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 6.03 nM (pChEMBL 8.220000267028809)
Descriptors: MW 532.67, ALogP 0.27, HBA 11, HBD 1, PSA 116.26, QED 0.51
Compound (SMILES): Br.CC1N=C(N)N=C(N)N1OCCCOc1ccc(F)cc1Cl
InChIKey: WLZRXNAMTBXIBK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 using DHF as substrate by spectrophotometric analysis
Measurement: Ki = 91500 nM (pChEMBL 4.039999961853027)
Descriptors: MW 329.76, ALogP 1.47, HBA 7, HBD 2, PSA 98.46, QED 0.77