lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(c1nc2c(C(=O)O)cccc2o1)[C@H](C)c1ccc(-c2cc(Cl)ccc2-c2nc(=O)o[nH]2)cc1
InChIKey: NIYWEEYTBKCJPU-MRXNPFEDSA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 532.98, ALogP 6.56, HBA 7, HBD 2, PSA 125.46, QED 0.22
Compound (SMILES): CC(C)NC(=O)CCn1c(=O)c2cc(Cl)ccc2n2c(=S)[nH]nc12
InChIKey: XCCDPANCNAOECG-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 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 365.85, ALogP 2.27, HBA 6, HBD 2, PSA 84.19, QED 0.69
Compound (SMILES): N#CC1=C(N)n2c(=O)c3ccccc3c(=O)n2C1c1ccc([N+](=O)[O-])cc1
InChIKey: RHIJDEHPTXACID-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 4.88 nM (pChEMBL 8.3100004196167)
Descriptors: MW 361.32, ALogP 1.33, HBA 8, HBD 1, PSA 136.95, QED 0.54
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c(OC)c1
InChIKey: BLVLYWOLAOAKQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 555.73, ALogP 5.57, HBA 9, HBD 2, PSA 109.59, QED 0.26
Compound (SMILES): Cn1cc(-c2ccnc(Nc3ccc(C(=O)NCCCCCCC(=O)NO)cc3)n2)c2ccccc21
InChIKey: QEKSSLKMNVDNAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) incubated for 40 mins by luminescence based assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 486.58, ALogP 4.56, HBA 7, HBD 4, PSA 121.17, QED 0.14
Compound (SMILES): Cn1c(Cc2ccc3c(c2)OCC3)nc2cc(O[C@H]3CC[C@@H](C(=O)O)CC3)ccc21
InChIKey: POCNCTWOZHORBI-HDICACEKSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P41216
Assay: Inhibition of recombinant mouse ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 406.48, ALogP 4.12, HBA 5, HBD 1, PSA 73.58, QED 0.69
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCN(c3nc(NCCN4CCOCC4)nc(N4CCOCC4)n3)CC2)c1
InChIKey: AUFKOTTWBBDHMY-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 = 24.56 nM (pChEMBL 7.610000133514404)
Descriptors: MW 548.67, ALogP -0.03, HBA 12, HBD 1, PSA 125.49, QED 0.45
Compound (SMILES): Cc1cccc(C(=O)n2cc(C#N)c3cnccc32)c1
InChIKey: TZVOWHPCVPGQMO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 261.28, ALogP 2.9, HBA 4, HBD 0, PSA 58.68, QED 0.68
Compound (SMILES): O=S(=O)(NCCCNc1cc(-c2[nH]c(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1cccc(Cl)c1
InChIKey: DVYBISACBYOBIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 560.08, ALogP 5.95, HBA 6, HBD 4, PSA 120, QED 0.16
Compound (SMILES): COc1nc(-c2csc(Nc3cc(C(C)(C)C)nn3C)n2)ccc1-n1cnc(C)c1
InChIKey: BYZVDDDATLKMDK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 423.55, ALogP 4.48, HBA 9, HBD 1, PSA 82.68, QED 0.51
Compound (SMILES): O=C(NC1CCN(C2CCCCC2)CC1)c1cn(-c2ccccc2)nn1
InChIKey: DKPXZFNFNRTDBX-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 2.79, HBA 5, HBD 1, PSA 63.05, QED 0.92
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)c2c1nnn2-c1ccc(F)c(Cl)c1
InChIKey: KUSQYZAWKVNEKI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 343.7, ALogP 2.54, HBA 6, HBD 1, PSA 85.08, QED 0.57
Compound (SMILES): COc1ccc(CNc2nc(N3CCO[C@H](CO)C3)ncc2C(=O)NCc2ccccn2)cc1Cl
InChIKey: FWDBTWXRJWPUQH-SFHVURJKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 498.97, ALogP 2.27, HBA 9, HBD 3, PSA 121.73, QED 0.41
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cccnc3n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: VPKMOGDHBGRPSL-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NMP-ALK (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 3172 nM (pChEMBL 5.5)
Descriptors: MW 574.75, ALogP 6.26, HBA 9, HBD 3, PSA 118.13, QED 0.21
Compound (SMILES): c1cncc(-c2cc3c(-c4nc5c(-c6cccnc6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: YFXAAEPSZGZEMT-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 390.41, ALogP 4.02, HBA 6, HBD 2, PSA 108.92, QED 0.47
Compound (SMILES): Cc1ccc2[nH]cc(CCNC(=O)c3ccccc3Nc3cccc(Cl)c3C)c2c1
InChIKey: AMCNIUKDQHXDEI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 417.94, ALogP 6.15, HBA 2, HBD 3, PSA 56.92, QED 0.35
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cccc(OCc3ccc4ccccc4c3)c2)COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: QGLLXAGJGXXAHJ-AHWWRMAYSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Binding affinity to TRFH domain of TRF2 (residues 42 to 245) (unknown origin) by FP based assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 814.98, ALogP 2.94, HBA 9, HBD 4, PSA 184.71, QED 0.27
Compound (SMILES): CC(C)N(CCNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)C(C)C
InChIKey: BAECRLSZIBIPCZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 = 2235.9 nM (pChEMBL 5.650000095367432)
Descriptors: MW 390.53, ALogP 4.39, HBA 4, HBD 1, PSA 50.16, QED 0.62
Compound (SMILES): CC(C)=CCC/C(C)=C\CC(=O)NCCC(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: FLVVAYYZESCPPL-ZYBMAYOESA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 383.32, ALogP 2.26, HBA 3, HBD 5, PSA 144.16, QED 0.29
Compound (SMILES): CCCCC1NC(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)=NC1=O
InChIKey: TUBKLVCANLXURD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity in CXCR2 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 387.89, ALogP 2.68, HBA 6, HBD 3, PSA 107.86, QED 0.65
Compound (SMILES): COc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)ccnc5[nH]4)c3n2)c1
InChIKey: KWCLSDJAFIFUBG-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 437.44, ALogP 4.77, HBA 6, HBD 2, PSA 105.26, QED 0.41
Compound (SMILES): Oc1c(C(c2ccc(F)cc2)N2CCCCC2)ccc2ccoc12
InChIKey: IJWRSZOFFZWGBP-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 325.38, ALogP 4.85, HBA 3, HBD 1, PSA 36.61, QED 0.75
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CCC(C)(CC(=O)NCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: JYPJKGLZUCPORL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6.99 nM (pChEMBL 8.15999984741211)
Descriptors: MW 670.29, ALogP 9.01, HBA 6, HBD 2, PSA 81.71, QED 0.12
Compound (SMILES): Cc1cccc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nn4cccc34)cc2)n1
InChIKey: GQURUJDVOWEJGX-OZXSUGGESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of recombinant human muscarinic M1 receptor co-expressing pCRE-Luc reporter gene in CHO cells assessed as stimulation of luciferase activity in presence of acetylcholine substrate measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 440.55, ALogP 4.33, HBA 5, HBD 2, PSA 79.52, QED 0.48
Compound (SMILES): NC(=O)c1[nH]c2ccc(Cl)c(F)c2c1-c1ccccc1
InChIKey: WKEJBGIHSDVOCJ-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.71, ALogP 3.73, HBA 1, HBD 2, PSA 58.88, QED 0.74
Compound (SMILES): O=c1c2cc(Cl)ccc2oc2ccc(OCCCCCCN3CCCCCC3)cc12
InChIKey: IGORWQONHHRXPZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cells by microbeta scintillation analysis
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 427.97, ALogP 6.41, HBA 4, HBD 0, PSA 42.68, QED 0.31
Compound (SMILES): Cn1cc(CNC(=O)C2(CC(=O)O)Cc3ccccc3C2)cn1
InChIKey: SRGDJBWTMPRURC-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 313.36, ALogP 1.3, HBA 4, HBD 2, PSA 84.22, QED 0.87
Compound (SMILES): COc1cncc(C(=O)Nc2c[nH]nc2C(=O)Nc2ccc(OCCN3CCCC3)nc2)c1
InChIKey: UHAWIVOWZMTGRI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 451.49, ALogP 2.19, HBA 8, HBD 3, PSA 134.36, QED 0.45
Compound (SMILES): CN1C(=O)c2ccccc2N(C)c2cc(N[C@H]3CC[C@@H](O)CC3)ncc21
InChIKey: XDCQYSVFUPULSL-OKILXGFUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 352.44, ALogP 3.15, HBA 5, HBD 2, PSA 68.7, QED 0.87
Compound (SMILES): COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2c(F)c1N1C[C@@H](C)N[C@@H](C)C1
InChIKey: YNADIKCPGVQLOJ-GASCZTMLSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 461.54, ALogP 4.42, HBA 6, HBD 2, PSA 86.08, QED 0.47
Compound (SMILES): N#Cc1ccc(NC(=O)CCn2cc(F)cn2)cc1C(F)(F)F
InChIKey: FKCFLBHEJXAVNN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 2124 nM (pChEMBL 5.670000076293945)
Descriptors: MW 326.25, ALogP 2.94, HBA 4, HBD 1, PSA 70.71, QED 0.88
Compound (SMILES): Cc1cc(CN2CCN(C(=O)/C=C/c3ccc(Cl)cc3Cn3nnc(C)n3)CC2=O)on1
InChIKey: NWQHGNZXGUKDCY-GQCTYLIASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by automated Qpatch clamp assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 455.91, ALogP 1.86, HBA 8, HBD 0, PSA 110.25, QED 0.52
Compound (SMILES): O=C(/C(=N/O)Nc1ccc(F)c(Br)c1)C1CCN(S(=O)(=O)Nc2ccccc2)CC1
InChIKey: PILGNNIWQIVIET-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells using L-tryptophan as substrate measured after 48 hrs
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 499.36, ALogP 3.43, HBA 5, HBD 3, PSA 111.1, QED 0.24
Compound (SMILES): CN(CC1CCN(CCCc2ccc(C(=O)NO)cc2)CC1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: UMIRULWTOGYHIG-RPBOFIJWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 421.59, ALogP 3.94, HBA 4, HBD 2, PSA 55.81, QED 0.48
Compound (SMILES): N[C@H](CO)C(=O)Nc1cccc(OC(F)(F)F)c1
InChIKey: QKKNXONMXNVCIX-MRVPVSSYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by LC-MS/MS analysis
Measurement: IC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 264.2, ALogP 0.84, HBA 4, HBD 3, PSA 84.58, QED 0.75
Compound (SMILES): O=C(O)CNc1nc(N2CC3(COC3)C2)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: FXJBUDRDWMHMFF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 424.48, ALogP 2.88, HBA 7, HBD 3, PSA 103.79, QED 0.56
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)Nc1ccccc1-c1nc2ncccc2[nH]1
InChIKey: GKWGARVWVUQDNK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 420.47, ALogP 5.31, HBA 4, HBD 2, PSA 79.9, QED 0.39
Compound (SMILES): O=C(c1ccccc1F)N1CCC(NCC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: HDRMIVDDHLLYHK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 500.59, ALogP 4.84, HBA 3, HBD 1, PSA 55.4, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: DHNPSEMRAFZNLH-DKEVERLPSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 4571.31
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccncc1)c1ccc2ccccc2c1
InChIKey: KRKMBTPLHFDXGY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H] Spiperone from rat striatum dopamine D2 receptor measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 371.48, ALogP 4.16, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(=O)N1CCC(c2ccnc3ccc(Cl)cc23)CC1
InChIKey: FACSCJMHASTSCM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 428.32, ALogP 4.89, HBA 3, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): O=C1NCc2c(-c3cnc4[nH]cc(Cc5ccccc5)c4c3)c[nH]c21
InChIKey: QHODOVGQIJJDRT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to folded P-loop conformation of wild type N-terminal NH-tagged and avi-tagged dephosphorylated human c-MET (956 to 1390 residues) expressed in Sf21 cells by SPR analysis
Measurement: Kd = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 328.38, ALogP 3.39, HBA 2, HBD 3, PSA 73.57, QED 0.54
Compound (SMILES): CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ncc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)c1
InChIKey: UIMLVOCSMYXZFD-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 619.68, ALogP 6, HBA 7, HBD 3, PSA 138.54, QED 0.18
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: HYGKWMZHAGPMDO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M/L858R double mutant using biotinylated TK peptide as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 12.08 nM (pChEMBL 7.920000076293945)
Descriptors: MW 593.65, ALogP 6.33, HBA 8, HBD 2, PSA 87.55, QED 0.2
Compound (SMILES): CCNC1=C/C(=N\c2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c2C1=O
InChIKey: WLNLBTCJOCZWHM-CIAFOILYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 361.76, ALogP 3.32, HBA 4, HBD 3, PSA 94.55, QED 0.78
Compound (SMILES): O=C(NO)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: BQFRQBBOUBONIP-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 653.63, ALogP 5.25, HBA 6, HBD 3, PSA 127.25, QED 0.1
Compound (SMILES): COc1ccc(OCCNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)cc1
InChIKey: RPMCBOIGGLBGEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 438.9, ALogP 4.1, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): CC(C)NC(=O)CN1CCN(c2cc(C(F)(F)F)c3scc(C(=O)N4CCC4)c3n2)CC1
InChIKey: XKUWHUUWSGWNGS-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in SFT accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 469.53, ALogP 2.81, HBA 6, HBD 1, PSA 68.78, QED 0.73
Compound (SMILES): Nc1cc([C@H](CCNCc2ccccc2C(F)(F)F)c2ccccc2)c2nn[nH]c2n1
InChIKey: MUZCZZKXXSGTOG-MRXNPFEDSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 120 mM NaCl by aminophenyl fluorescein based assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 426.45, ALogP 4.27, HBA 5, HBD 3, PSA 92.51, QED 0.38
Compound (SMILES): Cc1cc(Nc2cn(C)nc2C(F)F)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: DVCAXARRXCPWLC-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 377.4, ALogP 2.93, HBA 6, HBD 2, PSA 80.95, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)O)cc2-c2ccc(Cl)s2)cc1
InChIKey: MBYVVQGJJDBRKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 12130 nM (pChEMBL 4.920000076293945)
Descriptors: MW 383.84, ALogP 2.6, HBA 6, HBD 2, PSA 115.28, QED 0.72
Compound (SMILES): O=C(Nc1ccncn1)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: WWPPTDUJSIQFQS-KDURUIRLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 449.94, ALogP 4.52, HBA 5, HBD 1, PSA 70.59, QED 0.62
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2cccc(-c3ccccc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: CUSIGCMDCJYENH-PLGVYSAESA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 5a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.763 nM (pChEMBL 9.119999885559082)
Descriptors: MW 863.03, ALogP 7.63, HBA 8, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): CCCCOC(=O)c1cccc(-c2ccc(OCC)cc2)c1
InChIKey: ZGCUORAYGLYSNI-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL expressed in COS-7 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 298.38, ALogP 4.71, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)NCc1ccccc1Cl
InChIKey: JXVSPEVSPJHTDE-SVBPBHIXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 742.32, ALogP 2.91, HBA 8, HBD 6, PSA 203.62, QED 0.17
Compound (SMILES): COc1ncc(NC(=O)NC2COc3ccc(Br)cc3C2)cc1Cl
InChIKey: LLXUUKCOJZHPIK-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of MALT1 in human OCI-LY3 cells assessed as reduction in BCL10 cleavage measured after 24 hrs by ELISA
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 412.67, ALogP 3.63, HBA 4, HBD 2, PSA 72.48, QED 0.81
Compound (SMILES): N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5c(N)cccc5c(=O)[nH]4)CC3)CC2)cc1
InChIKey: UYSWVENMUWDLDZ-HXUWFJFHSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) and biotinylated NAD+ as substrate in presence of activated DNA incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 411.51, ALogP 3.35, HBA 5, HBD 2, PSA 89.15, QED 0.65
Compound (SMILES): COc1cccc(F)c1-c1cc2c(cn1)cnn2-c1cccc(N2CCCC2=O)n1
InChIKey: KXCKIJBDLAFGHB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 403.42, ALogP 3.76, HBA 6, HBD 0, PSA 73.14, QED 0.52
Compound (SMILES): Nc1nc(OCCOCP(=O)(O)O)ns1
InChIKey: LFTYJKLKFXHCLH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using GSK3 peptide as substrate preincubated for 15 mins followed by ATP addition and measured after 90 mins by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.19, ALogP -0.35, HBA 7, HBD 3, PSA 127.79, QED 0.46
Compound (SMILES): FC(F)(F)c1cc(-c2ccncc2)nc2cc(-c3cccs3)nn12
InChIKey: RLVXMWUEBATSHU-UHFFFAOYSA-N
Target: Far upstream element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AE4
Assay: Inhibition of 6xHis-tagged human FUBP1 expressed in HEK293T cells assessed as reduction in FUBP1 interaction with biotinylated NLC chip immobilized FUSE p21 oligonucleotide incubated for 21 hrs by SPR analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.34, ALogP 4.54, HBA 5, HBD 0, PSA 43.08, QED 0.54
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C
InChIKey: JPBVBBKKDPZRAS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of Focal adhesion kinase (unknown origin) using Tyr 07 peptide substrate incubated for 60 mins at room temperature followed by 60 mins development reaction measured fluorescence by Z-LYTE assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 508.61, ALogP 3.02, HBA 10, HBD 1, PSA 107.03, QED 0.57
Compound (SMILES): c1ccc([C@@H]2CCO2)cc1
InChIKey: CCHJOAVOTFFIMP-VIFPVBQESA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 134.18, ALogP 2.15, HBA 1, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): CC(Sc1nc2cccnc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)O
InChIKey: GNVYXBIMRDWERV-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [14C]uric acid uptake preincubated for 15 mins followed by [14C]uric acid addition by liquid scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.48, ALogP 5.02, HBA 5, HBD 1, PSA 68.01, QED 0.49
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccsc2)c(Cl)c1
InChIKey: WSCZZAJFIDKWCY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 353.27, ALogP 5.21, HBA 4, HBD 0, PSA 27.05, QED 0.61
Compound (SMILES): [N-]=[N+]=NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1
InChIKey: JOUBAVABKSFPHS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to His6-tagged GST-fused Bcl-xL (unknown origin) expressed in Escherichia coli BL21 preincubated for 10 mins followed by Bak BH3 peptide addition and measured after 30 mins by fluorescence polarization-based competitive binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.42, ALogP 3.8, HBA 6, HBD 1, PSA 138.07, QED 0.14
Compound (SMILES): CC(C)Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc12
InChIKey: SFYLADBQGNFSOV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 607.71, ALogP 5.31, HBA 7, HBD 5, PSA 151.47, QED 0.14
Compound (SMILES): CC(O)c1nccn1CCc1ccc(-c2ccccc2)cc1
InChIKey: FYBXNXFNMHPCDZ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by Fluorescence plate reader analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 292.38, ALogP 3.85, HBA 3, HBD 1, PSA 38.05, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccccn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: PFGCLVKFYHNLOX-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 324.38, ALogP 2.66, HBA 5, HBD 2, PSA 76.02, QED 0.89
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O)NC1=O)C3=O)C2=O
InChIKey: DPMWAJAJCQNMKD-DBLZCMPISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 0% HSA
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 4465.13
Compound (SMILES): CNC(=O)c1cccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)c1
InChIKey: ASYGSCJJBXCZCS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells co-transfected with BSEP plasmid assessed as receptor transactivation after 24 hrs by BSEP-luciferase reporter gene assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 558.56, ALogP 5.69, HBA 6, HBD 2, PSA 105.93, QED 0.37
Compound (SMILES): COc1ccc(-n2cc(-c3ccc4nonc4c3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1
InChIKey: SYUMVWCJXYHAKT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 10 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 462.47, ALogP 5.6, HBA 7, HBD 1, PSA 103.27, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)cc(C)cc3[nH]2)cc1
InChIKey: BDEBEZNXWXOBIN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 465.53, ALogP 4.36, HBA 6, HBD 3, PSA 109.52, QED 0.37
Compound (SMILES): Brc1cccc(-c2nnc(Nc3ncccn3)o2)c1
InChIKey: KSKNQTZZBVZTRJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 318.13, ALogP 3.03, HBA 6, HBD 1, PSA 76.73, QED 0.8
Compound (SMILES): COc1cc(OC)cc(OC(=O)CC(=O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC)[C@@H]2O)c1
InChIKey: MHQJQTBJARRSSK-RGQASFKMSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to N-terminal domain of human galectin-8 (8-154 residues) by ITC assay
Measurement: Kd = 11020 nM (pChEMBL 4.960000038146973)
Descriptors: MW 416.38, ALogP -1, HBA 11, HBD 3, PSA 150.21, QED 0.27
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccc(Cl)c(Cl)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: QISNLKFKSGXOTH-UHFFFAOYSA-M
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human Prolyl oligopeptidase expressed in Escherichia coli expression system using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by spectrophotometric analysis
Measurement: IC50 = 52700 nM (pChEMBL 4.28000020980835)
Descriptors: MW 481.36, ALogP 5.97, HBA 4, HBD 0, PSA 40.8, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1.Cl
InChIKey: ZRPZMLHRWYUDSA-KBLZJMLGSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of CD13 in human PLC-PRF-5 cell surface using L-leucine-p-nitroanilide as substrate and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 15780 nM (pChEMBL 4.800000190734863)
Descriptors: MW 553.56, ALogP -0.47, HBA 10, HBD 6, PSA 189.03, QED 0.21
Compound (SMILES): O=C1/C(=C/c2cn(Cc3ccc(F)cc3)c3ncccc23)N2CCC1CC2
InChIKey: FYTJLGUEGVOSLA-NDENLUEZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor (unknown origin) by competitive binding assay
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 361.42, ALogP 3.86, HBA 4, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): COc1ccc(-c2nnnn2CC(=O)O[C@@H]2C[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]3(C)CC[C@H]([C@@]4(C)CCCC(C)(C)O4)[C@@H]23)cc1
InChIKey: MPNKRNKNWBIKBO-KBWDBCOYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 674.93, ALogP 7.86, HBA 9, HBD 0, PSA 105.43, QED 0.29
Compound (SMILES): c1ccc([C@H]2CCC[C@@H](CCN3CCCC3)C2)cc1
InChIKey: VYOUEQHNTFGTEI-WMZOPIPTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 257.42, ALogP 4.45, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CON(C)C(=O)c1[nH]c(C)c(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)c1C.Cl
InChIKey: MIZGTANQENITJZ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of recombinant human HPGDS
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 402.45, ALogP 4.04, HBA 4, HBD 2, PSA 91.08, QED 0.39
Compound (SMILES): Nc1nnc(SCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: KEPDUSRLYJIRII-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human kidney glutaminase using [3H]-Glutamine as substrate in presence of inhibitor incubated for 45 mins by Perkin Elmer based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 378.51, ALogP 2.49, HBA 9, HBD 2, PSA 106.68, QED 0.61
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(OC)c(O)c1
InChIKey: HEIGZRMXMDQRNO-ZKWNWVNESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at TRPV1 in rat isolated mesenteric arteries assessed as vasorelaxation of phenylephrine-induced contraction
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 425.61, ALogP 7.49, HBA 3, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)c2ccco2)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc2ccccc2)cc1
InChIKey: YVZZUFXHYJLEEG-OPXMRZJTSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 716.5 nM (pChEMBL 6.139999866485596)
Descriptors: MW 576.65, ALogP 2.87, HBA 7, HBD 4, PSA 155.84, QED 0.22
Compound (SMILES): Nc1nn2cc(-c3ccc(Cl)cc3)[nH]c2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: KBRGTQDAHIIWBV-GHVJWSGMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 651.3 nM (pChEMBL 6.190000057220459)
Descriptors: MW 415.87, ALogP 3.63, HBA 7, HBD 3, PSA 143.99, QED 0.44
Compound (SMILES): Cn1cc(-c2cc(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c3ncnc(N)c3c2)cn1
InChIKey: WOWJTCSBNCGRMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown origin) expressed in Sf9 insect cells using mini-XBP-1 stem-loop RNA as substrate and measured every 2 mins for 50 mins by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 587.97, ALogP 4.74, HBA 8, HBD 3, PSA 144.89, QED 0.26
Compound (SMILES): N#Cc1ccc(OC[C@@H](N)CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1F
InChIKey: KRAUBJYBOJISJP-ZDUSSCGKSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 408.41, ALogP 1.68, HBA 7, HBD 2, PSA 148.35, QED 0.47
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](CC(=O)O)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: MNYBENXVWGLZEJ-YQSLKQGWSA-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 = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 432.47, ALogP 0.72, HBA 7, HBD 4, PSA 128.56, QED 0.51
Compound (SMILES): C=CCN1CCN(CC2Cc3cc(OC)ccc3O2)CC1
InChIKey: FWQBPKMHRPQDPJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 1.8, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): O=C(Cc1cccnc1)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: DOQXTXOFMUXBQO-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.45, ALogP 1.99, HBA 7, HBD 2, PSA 97.08, QED 0.37
Compound (SMILES): COc1ccc([C@@H]2CN(C)C3(C(=O)c4ccccc4C3=O)[C@]23CSc2ccccc2C3=O)cc1
InChIKey: LFLYZXNTRNWQPR-WXVAWEFUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 469.56, ALogP 4.52, HBA 6, HBD 0, PSA 63.68, QED 0.51
Compound (SMILES): COc1cccc(CNC2CCN(Cc3ccccc3)C2)c1OC
InChIKey: FUJGEURJBFJMHI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 4383 nM (pChEMBL 5.360000133514404)
Descriptors: MW 326.44, ALogP 3.07, HBA 4, HBD 1, PSA 33.73, QED 0.85
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2OC(F)F)nc2[nH]ccc12
InChIKey: HOJVIDJOKDJWHI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant His6-Tev-LRRK2 (1326 to 2527 residues) (unknown origin) using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 < 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 446.46, ALogP 3.09, HBA 7, HBD 2, PSA 95.61, QED 0.58
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCCCCCNCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: HGTGIKXPFPUHAE-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 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 1041.67
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2cccc(C)c2)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: WNWKPIHZKHGPEM-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 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 691.83, ALogP 4.82, HBA 8, HBD 2, PSA 150.39, QED 0.23
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc2c(c1)/C(=C\c1ccc(F)c(Cl)c1)C(=O)N2
InChIKey: YECCYSATHSCPCE-GZTJUZNOSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 429.88, ALogP 3.63, HBA 4, HBD 2, PSA 70.67, QED 0.71