lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: RZTONEAWEFUHTL-WNHJNPCNSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AVPIAQKSEK-biotin from cIAP1 BIR3 (unknown origin) after 1 hr by DELFIA
Measurement: IC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 445.56, ALogP -0.06, HBA 5, HBD 4, PSA 133.63, QED 0.4
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(CN3CCOCC3)cc2)ncc1Cl
InChIKey: KVJLISUNVFUYME-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST tagged human recombinant EGFR (695 to end amino acids) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) Peptide substrate by ADP-Glo assay
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 464.96, ALogP 4.57, HBA 7, HBD 3, PSA 91.41, QED 0.42
Compound (SMILES): C=CC(=O)N1CCOc2ccc(-c3ncnc4[nH]cc(CCOC)c34)cc21
InChIKey: WBTMFYFSCHKNDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 2.73, HBA 5, HBD 1, PSA 80.34, QED 0.7
Compound (SMILES): COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@H]1C(=O)OCC1c2ccccc2-c2ccccc21
InChIKey: HQXNSTCPBAPWHN-YDPTYEFTSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 534.61, ALogP 6.26, HBA 5, HBD 1, PSA 82.06, QED 0.27
Compound (SMILES): C#CCn1ccc2ccc(NC(=O)N(CC)CC)cc21
InChIKey: KEWFBDRPBLDDKX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate preincubated for 10 mins followed by substrate addition at 10 secs intervals measured after 20 mins by fluorescence assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 269.35, ALogP 3.15, HBA 2, HBD 1, PSA 37.27, QED 0.85
Compound (SMILES): c1ccc(CCCNC2CCc3cccnc3CC2)cc1
InChIKey: NQFSFWAXPXDHSQ-UHFFFAOYSA-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 cortex membrane after 120 mins by scintillation counting method
Measurement: Ki = 992 nM (pChEMBL 6)
Descriptors: MW 280.42, ALogP 3.55, HBA 2, HBD 1, PSA 24.92, QED 0.67
Compound (SMILES): CC1(C)CC=C(c2cc(CN3CCNCC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: DJUWNQLXDYOLJS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 418.55, ALogP 3.53, HBA 5, HBD 3, PSA 96.84, QED 0.69
Compound (SMILES): O=C1C(=O)N(CCCCCCN2C(=O)C(=O)c3ccccc32)c2ccccc21
InChIKey: JFFIHEGMOWVDHV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.41, ALogP 3.01, HBA 4, HBD 0, PSA 74.76, QED 0.55
Compound (SMILES): c1ccc(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)nc1
InChIKey: JXERTVQADZUEFZ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Biological Assay: To optimize p97 inhibitors, the C-5 trifluoromethylated trifluoromethylated indole 12 was generated as a promising lead structure. In the ADP-Glo assay, it was determined that this compound exhibits a 5.96±1.66 μM IC50 value (Table 1), after which the effect of replacing the CF3 with an SF5-group at the C-5 position as shown for compound 13 was explored. The ADP-Glo assay can be conducted as described in Chou, T.-F.; Bulfer, S. L.; Weihl, C. C.; Li, K.; Lis, L. G.; Walters, M. A.; Schoenen, F. J.; Lin, H. J.; Deshaies, R. J.; Arkin, M. R., Specific inhibition of p97/VCP atpase and kinetic analysis demonstrate interaction between D1 and D2 ATPase domains. J. Mol. Biol. 2014, 426, 2886-2899.
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 396.54, ALogP 5.03, HBA 3, HBD 2, PSA 43.95, QED 0.48
Compound (SMILES): C(=C/c1ccc(OCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)\c1ccccc1.[I-]
InChIKey: YSFZVBYOLOCFOX-BXGDTPBJSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of (+/-)-[3H]-epibatidine from human alpha4beta2 nAChR expressed in HEK293 cell membranes after 30 mins by beta counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 597.8, ALogP 10.35, HBA 1, HBD 0, PSA 9.23, QED 0.06
Compound (SMILES): CC(C)(C)c1cccc(OCCCOc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: NXDWZEXODJBHGM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4 fused PPARgamma-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 384.47, ALogP 4.78, HBA 4, HBD 1, PSA 64.99, QED 0.66
Compound (SMILES): CC(Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: AFJDSJYOWKPURG-VEDVMXKPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 420.36, ALogP 4.53, HBA 6, HBD 2, PSA 75.62, QED 0.67
Compound (SMILES): CCN(CC)Cc1cc(N)ccc1O.Cl.Cl
InChIKey: PLISWDVQSUTGTR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Competitive inhibition of AChE in human erythrocytes using varying levels of acetylthiocholine as substrate measured for 1 min by Lineweaver-burk plot analysis
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 194.28, ALogP 1.82, HBA 3, HBD 2, PSA 49.49, QED 0.57
Compound (SMILES): Cc1cc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@@H](C)N(C)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1C(=O)O
InChIKey: XYINRANQEXOIEN-GOSISDBHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 638.66, ALogP 6.68, HBA 4, HBD 1, PSA 94.99, QED 0.16
Compound (SMILES): O=c1ccc2c(C(CO)NCCc3ccccc3O)ccc(O)c2[nH]1
InChIKey: DNXVWLLZOBVJCK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 1.8, HBA 5, HBD 5, PSA 105.58, QED 0.47
Compound (SMILES): FC1(F)CC[C@@H](Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cncc(C(F)(F)F)n3)n2)C1
InChIKey: ONCVYPCVWHYEJW-SNVBAGLBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 506.36, ALogP 5.1, HBA 8, HBD 2, PSA 101.4, QED 0.46
Compound (SMILES): Brc1cccc(-c2cc3ccccc3o2)c1
InChIKey: UXDUUIXWNPPZHD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 15 mins followed by substrate addition and measured over 15 mins by Amplex red reagent based fluorimetric assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 273.13, ALogP 4.86, HBA 1, HBD 0, PSA 13.14, QED 0.62
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCC1)c1ccc(Cl)cc1Cl
InChIKey: XMSJPERDQJYCPZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding Assay: Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. Ford-Rice, 1992, Characterization of the binding of [3H]-(+)-pentazocine to 6 recognition sites in guinea pig brain, Eur. J. Pharmacol. 227, 371-378) with some modifications. Guinea pig brains were homogenized in 10 vols. (w/v) of Tris-HCl 50 mM 0.32 M sucrose, pH 7.4, with a Kinematica Polytron PT 3000 at 15000 r.p.m. for 30 s. The homogenate was centrifuged at 1000 g for 10 min at 4° C. and the supernatants collected and centrifuged again at 48000 g for 15 min at 4° C. The pellet was resuspended in 10 volumes of Tris-HCl buffer (50 mM, pH 7.4), incubated at 37° C. for 30 min, and centrifuged at 48000 g for 20 min at 4° C. Following this, the pellet was resuspended in fresh Tris-HCl buffer (50 mM, pH 7.4) and stored on ice until use.The radioligand used was [3H]-(+)-pentazocine at 5.0 nM and the final volume was 200 μl. The incubation was initiated with the addition of 100 μA of membrane at a final tissue concentration of approximately 5 mg tissue net weight/mL and the incubation time was 150 m. at 37° C. After incubation, the membranes were collected onto pretreated glass fiber filterplate (MultiScreen-FC, Millipore), with polyethylenimine 0.1%. The filters were washed two times with 200 μA of washing buffer (50 mM Tris CI, pH=7.4) and then 25 μl of Ecoscint H liquid scintillation cocktail were added. Microplates were allowed to set for several hours and then quantified by liquid scintillation spectrophotometry (1450 Microbeta, Wallac).
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 419.32, ALogP 3.87, HBA 6, HBD 1, PSA 75.94, QED 0.68
Compound (SMILES): Fc1ccc2c(C3CCN(CCN4CCCC4)CC3)noc2c1
InChIKey: VEWFPIVRMZCDAK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 317.41, ALogP 3.24, HBA 4, HBD 0, PSA 32.51, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(O)c([N+](=O)[O-])c1
InChIKey: HCPYHOLWPIUIBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 442.28, ALogP 2.29, HBA 6, HBD 4, PSA 164.66, QED 0.14
Compound (SMILES): CN(c1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)c4ccnnc4)CC3)n2c1)S(C)(=O)=O
InChIKey: LLNYDHFPFUVZQK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 574.49, ALogP 3.45, HBA 8, HBD 0, PSA 104.01, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: VSQVTKBFLLVHMU-FRBREJNYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 4064.54
Compound (SMILES): CC(F)(F)c1cc(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1
InChIKey: RSCDXFNMGRWMJK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 515.44, ALogP 6.19, HBA 7, HBD 2, PSA 88.51, QED 0.38
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3Cc4ccc(Cl)cc4C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: XWCYRXFAEIUJMO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 510.9, ALogP 5.78, HBA 6, HBD 2, PSA 75.62, QED 0.42
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1/C(=N/O)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey: ZKFOPNLIHMQTMV-ZVWUODORSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of human membrane bound C-terminal His4-tagged CYP21A2 delta19H mutant assessed as reduction in progesterone hydroxylation measured after 10 mins in presence of NADPH/NADPH-cytochrome p450 reductase by GC/MS method
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 380.53, ALogP 4.92, HBA 4, HBD 2, PSA 65.71, QED 0.54
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCn3cc(CCCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12
InChIKey: BNOPLGZBEMRHAD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 669.73, ALogP 7.32, HBA 10, HBD 0, PSA 118.82, QED 0.1
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(CO[C@H]3CO[C@@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1
InChIKey: XCTNHFBMYIPRDU-VJXHGUGDSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11 (unknown origin) expressed in human AD293 cells assessed as reduction in cortisol level preincubated for 60 mins followed by 11-deoxy cortisol substrate addition and measured after 12 hrs by LC-MS method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 547.08, ALogP 3.1, HBA 8, HBD 0, PSA 86.13, QED 0.43
Compound (SMILES): CC1(C)O[C@H]2O[C@H](CNCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)[C@H](O)[C@H]2O1
InChIKey: BHLHCOHMQNAMGW-RRFVUZEHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in Swiss Webster mouse cerebral homogenate using acetylthiocholine iodide as substrate preincubated for 10 mins followed substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 525.73, ALogP 5.47, HBA 7, HBD 3, PSA 84.87, QED 0.28
Compound (SMILES): CCC(CC)OC1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NENPYTRHICXVCS-IAMFDIQRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase H275Y mutant pre-incubated for 10 mins before 4-MUNANA substrate addition by fluorometry
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): NC(=O)c1cc(Cl)cc2[nH]c(-c3cc4c(s3)CNCC4)nc12
InChIKey: QFKIZAYSXMBONY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 332.82, ALogP 2.69, HBA 4, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): O=c1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cn12
InChIKey: PIJWJUDLEGVDMY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MCF7 cells assessed as reduction in AKT phosphorylation after 4 hrs by ADP-Glo assay
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 448.84, ALogP 3.49, HBA 6, HBD 1, PSA 93.43, QED 0.48
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cccc(Cl)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O
InChIKey: CAGCKSBMCARSML-KKSFZXQISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 456.93, ALogP 3.33, HBA 6, HBD 2, PSA 85.21, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)n2nc(C)c(Cl)c2C)cc1
InChIKey: ULZAONCGOGTMJN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.71, ALogP 3.15, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): CCN(CCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1)c1ccccc1
InChIKey: KTCOPQMALXFHDD-BSYVCWPDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 10850 nM (pChEMBL 4.960000038146973)
Descriptors: MW 427.54, ALogP 6.03, HBA 4, HBD 0, PSA 38.77, QED 0.31
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2cccc(Cl)c2)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: ZYDVUURTRBWPIW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 596.11, ALogP 6.04, HBA 7, HBD 2, PSA 115.73, QED 0.26
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NN=C3CCCCCC3)ccc2c1
InChIKey: QNNACOLQONIBRB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by colorimetric based ELISA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 338.45, ALogP 4.78, HBA 3, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): Fc1ccc(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)cc1
InChIKey: JIJUDABPAABLQY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 402.36, ALogP 4.13, HBA 5, HBD 1, PSA 72.28, QED 0.51
Compound (SMILES): C/C(=C/c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)CN(C)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3ccc(Oc4c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc4F)cc3)cc2)c(F)c1)C(=O)N=C(N)N
InChIKey: FIXIQTGLJCQVQX-QVVXZFGHSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 1282.36
Compound (SMILES): CN(C#N)C1CCc2ccc(-c3ncnc4[nH]ccc34)cc21
InChIKey: UOTFZVILXPGQOP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 289.34, ALogP 3.03, HBA 4, HBD 1, PSA 68.6, QED 0.58
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)NC2CCCCC2)CC12CC2
InChIKey: ZBOAMZJNYRMYAY-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 368.49, ALogP 2.9, HBA 4, HBD 2, PSA 77.15, QED 0.87
Compound (SMILES): CC(C)COc1ncc(-c2nn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cc1Cl
InChIKey: LAGKKGKWRZUUSJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]-labelled radioligand from human Nav1.7 expressed in HEK293 cells measured after 24 hrs by liquid scintillation counting method
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 436.92, ALogP 3.01, HBA 7, HBD 1, PSA 103.18, QED 0.64
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2/C=N/OCCCCCC(=O)NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N\O
InChIKey: PDRHOJIVDMXSPA-UWOJMYESSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using RHKK(Ac)AMC as substrate after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 911.85, ALogP 4.85, HBA 16, HBD 6, PSA 234.26, QED 0.02
Compound (SMILES): Nc1cc(-c2ccnc3ccccc23)c[nH]c1=O
InChIKey: LCLRACQFTGWEPR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of full length N-terminal His-tagged Aurora A (unknown origin) using fluorescence-labeled FL-Peptide 21 as substrate after 60 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 76300 nM (pChEMBL 4.119999885559082)
Descriptors: MW 237.26, ALogP 2.17, HBA 3, HBD 2, PSA 71.77, QED 0.68
Compound (SMILES): O=C(O)c1ccc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)nc1
InChIKey: SXIFQFIIJFVVIJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) by FRET assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 586.86, ALogP 6.56, HBA 7, HBD 2, PSA 108.92, QED 0.24
Compound (SMILES): CC(C)(O)CNc1nc(Nc2ccnc(C#N)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: VHJMSJJKVRIIBP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.39, ALogP 3.15, HBA 9, HBD 3, PSA 132.53, QED 0.54
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c2)C1
InChIKey: IAQWSGZBPYWGLX-YFQBHWBUSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1810.71
Compound (SMILES): Cc1cc(=O)n(C(=O)c2ccc(N)cc2)[nH]1
InChIKey: LKCGDUPROIAFBC-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.23, ALogP 0.76, HBA 4, HBD 2, PSA 80.88, QED 0.69
Compound (SMILES): C[C@H](NC(=O)Cc1cccc(Oc2ccccc2)c1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: OZHHPGUIBLNCOB-LJWWSQQRSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 606.68, ALogP 3.56, HBA 6, HBD 5, PSA 145.86, QED 0.17
Compound (SMILES): COc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: HYMXBMWDWOYMQW-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant human PDE7A using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 19750 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.51, ALogP 2.16, HBA 8, HBD 1, PSA 100.15, QED 0.65
Compound (SMILES): C[C@@H](Nc1nc(NCc2ccccc2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: IUYXTIDKXVUWDD-CYBMUJFWSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132C mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 414.44, ALogP 4.77, HBA 6, HBD 2, PSA 75.62, QED 0.58
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)c(F)c2)c1
InChIKey: FISNSBBQGXNIJS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 347.73, ALogP 3.34, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): Cc1cc(-c2nccc3c(Nc4ccccc4Cl)c(N)oc23)ccn1
InChIKey: MPFLMYUYSTYXND-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 350.81, ALogP 5.18, HBA 5, HBD 2, PSA 76.97, QED 0.53
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccncc2)c1
InChIKey: ONEZLZXKPNGPFV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 296.29, ALogP 1.94, HBA 6, HBD 1, PSA 90.13, QED 0.77
Compound (SMILES): O=C(O)c1ccnc(-c2cn(Cc3ccccn3)cn2)c1
InChIKey: UTPBRCSMWYKMEF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 280.29, ALogP 2.09, HBA 5, HBD 1, PSA 80.9, QED 0.79
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](SC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: XJCJPNYCJVFSFG-FXADBDOVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Mus musculus
UniProt: P26883
Assay: Inhibition of FKBP12 in mouse T cells assessed as reduction in cell proliferation
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 930.25, ALogP 6.9, HBA 13, HBD 3, PSA 186.2, QED 0.14
Compound (SMILES): CCCC(=O)n1nc(C)c(-c2ccc(Cl)c(Cl)c2)c1N
InChIKey: BGEUJMUVYREEGC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.2, ALogP 4.19, HBA 4, HBD 1, PSA 60.91, QED 0.92
Compound (SMILES): O=S(=O)(N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1)C(F)(F)F
InChIKey: AEAYBHHFDIQTDD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 493.53, ALogP 4.64, HBA 4, HBD 0, PSA 53.51, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(F)ccc2OCc2ccccn2)cc1
InChIKey: ZPTOEUQFWOYVMB-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.34, ALogP 4.48, HBA 3, HBD 0, PSA 31.35, QED 0.7
Compound (SMILES): COCCNC(=O)c1ccc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)cc1
InChIKey: LZUYIENMPAYDFE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 454.89, ALogP 4.99, HBA 6, HBD 3, PSA 102.41, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: YAAHWOVCENZSRE-GONAQTSYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 4064.54
Compound (SMILES): COc1ccc(OC)c(Nc2cc(Nc3ccc(F)cc3)ncn2)c1
InChIKey: LFSVOMOBKPCKHF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR del 747-750 mutant cytoplasmic domain expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 340.36, ALogP 4.12, HBA 6, HBD 2, PSA 68.3, QED 0.7
Compound (SMILES): COc1c(Br)cccc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)cc1
InChIKey: FYMBUHPEJWCUOT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.4, ALogP 6.47, HBA 5, HBD 1, PSA 51.22, QED 0.36
Compound (SMILES): CC(C)C(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
InChIKey: FWXSIDOZNKTNTP-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 313.41, ALogP 2.04, HBA 4, HBD 1, PSA 65.12, QED 0.94
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OCc3cccc([N+](=O)[O-])c3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: TTYJRLAFJKGWNB-LYKUQKHPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Mus musculus
UniProt: P26883
Assay: Inhibition of FKBP12 in mouse T cells assessed as reduction in cell proliferation
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1035.28
Compound (SMILES): COc1ccc(C(=O)CCN2CCC(Cc3ccccc3)CC2)cc1.Cl
InChIKey: BXQBLOWFRCUADP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from S2R in rat liver membranes after 120 mins by scintillation counting assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 337.46, ALogP 4.22, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CCC1(C)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc21
InChIKey: IDNJKMAZNUUVIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 463.54, ALogP 4.74, HBA 7, HBD 2, PSA 78.33, QED 0.57
Compound (SMILES): Cc1cc(-c2ccc(F)c(F)c2F)c(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)cc1C(F)(F)F
InChIKey: HSXIPZDTFGIFKD-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition measured after 1 hr by LANCE assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 576.54, ALogP 6.82, HBA 3, HBD 1, PSA 60.85, QED 0.27
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1c(F)cccc1OCC1CC1
InChIKey: ZBFLZYQTWARVNO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected sf9 cells using H3K36me2-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 367.38, ALogP 3.78, HBA 5, HBD 1, PSA 77.24, QED 0.72
Compound (SMILES): CC[N+](CC)(CC)CCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1.[I-]
InChIKey: KTDBKCRZBFSZBP-CALJPSDSSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh-induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 412.59, ALogP 5.91, HBA 3, HBD 0, PSA 27.69, QED 0.23
Compound (SMILES): Cc1ccc(-c2c(N)n[nH]c2C)cc1C
InChIKey: SVJCVCZFFFVWHD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.27, ALogP 2.58, HBA 2, HBD 2, PSA 54.7, QED 0.74
Compound (SMILES): FC1(F)CCC(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3nc(C(F)(F)F)cs3)n2)C1
InChIKey: AQQOIBQYLSHDSV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 511.4, ALogP 5.77, HBA 8, HBD 2, PSA 88.51, QED 0.42
Compound (SMILES): CC(c1nc2cnc(N3CCC[C@@H](C(=O)N4CCCC4)C3)nc2[nH]1)n1cc(Cl)cn1
InChIKey: VKZMFONLOPNWIE-ARLHGKGLSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of MGAT3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.93, ALogP 2.65, HBA 7, HBD 1, PSA 95.83, QED 0.69
Compound (SMILES): CC(C)CNc1nc(NC2CCOCC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: HMYVTKZZQWQDGE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) expressed in human U87MG cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 396.42, ALogP 3.61, HBA 7, HBD 2, PSA 84.85, QED 0.77
Compound (SMILES): FC1(F)CCC(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cncc(C(F)(F)F)n3)n2)CC1
InChIKey: DZAOGXHFTBFLFH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 520.39, ALogP 5.49, HBA 8, HBD 2, PSA 101.4, QED 0.43
Compound (SMILES): Cn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1-c1ccc(F)cc1OCC1CC1
InChIKey: VAPWXZBGJQGXNZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 390.42, ALogP 3.86, HBA 6, HBD 1, PSA 81.51, QED 0.54
Compound (SMILES): Cc1cc(-c2nccc3c(Nc4ccccc4N4CCCCC4)c(N)oc23)ccn1
InChIKey: VFVDZDRDFKDIBQ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 399.5, ALogP 5.51, HBA 6, HBD 2, PSA 80.21, QED 0.47
Compound (SMILES): O=C1CN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ncon4)cn23)CCN1
InChIKey: KAHXGCOCWQUXID-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.85, ALogP 2.64, HBA 7, HBD 1, PSA 88.56, QED 0.56
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2CN(C(=O)CCP(=O)(O)O)C[C@@H]2OCCP(=O)(O)O)c(=O)[nH]1
InChIKey: UXUBOXDZEZSEOB-BDAKNGLRSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WHQ9
Assay: Inhibition of Mycobacterium tuberculosis recombinant N-terminal 6His-tagged HGPRT expressed in Escherichia coli BL21 (DE3) using fixed concentration of guanine and variable concentrations of PRib-PP as substrate by spectrophotometric analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 480.31, ALogP -1.78, HBA 9, HBD 6, PSA 234.19, QED 0.23
Compound (SMILES): Cc1cc(C)cc(Nc2c(N)oc3cnccc23)c1
InChIKey: ABEDIHUYAXFDHR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 253.31, ALogP 3.77, HBA 4, HBD 2, PSA 64.08, QED 0.73
Compound (SMILES): Fc1ccc([C@H]2C[C@@H](Nc3nc(NC4CCC(F)(F)C4)nc(-c4cccc(C(F)(F)F)n4)n3)C2)cc1
InChIKey: MVZVTAYGMMCXIJ-FHQBBSRKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 508.47, ALogP 6.05, HBA 6, HBD 2, PSA 75.62, QED 0.4
Compound (SMILES): CCCCCNC(=O)c1cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: YJKAZHMXJRYHCV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.93, ALogP 5.93, HBA 6, HBD 3, PSA 106.07, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccnn2-c2cc(C(=O)O)ccn2)cc1O
InChIKey: GLMOOUIHDMOTSN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 359.36, ALogP 1.74, HBA 7, HBD 2, PSA 122.38, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3cccc4ccccc34)C2=O)CC1
InChIKey: CBUWAEDOOAMJSO-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 expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 488.59, ALogP 2.8, HBA 6, HBD 2, PSA 85.35, QED 0.5
Compound (SMILES): S=C(N/N=C/c1ccc(-c2ccccc2)cc1)Nc1cccc2ccccc12
InChIKey: JJBAWTAVRNSXTB-KOEQRZSOSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of recombinant Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 381.5, ALogP 5.83, HBA 2, HBD 2, PSA 36.42, QED 0.27
Compound (SMILES): N#Cc1nccc2c(Nc3cc(F)cc(F)c3)c(N)oc12
InChIKey: UTMGJZMAMKSJBU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 286.24, ALogP 3.3, HBA 5, HBD 2, PSA 87.87, QED 0.75
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC12CC2
InChIKey: RUFXLBQGCLKUHP-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 431.33, ALogP 4.4, HBA 4, HBD 2, PSA 77.15, QED 0.64