lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)c1cncc(-c2nc(NC3CCC(F)(F)C3)nc(NC3CCC(F)(F)C3)n2)n1
InChIKey: IYNSADUHPNFIGN-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 447.39, ALogP 4.47, HBA 7, HBD 2, PSA 88.51, QED 0.63
Compound (SMILES): O=C(O)C1C(c2ccccc2)C(C(=O)Oc2cccc3ccccc23)C1c1ccccc1
InChIKey: NVOKBONTLOAJKA-UHFFFAOYSA-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 422.48, ALogP 5.64, HBA 3, HBD 1, PSA 63.6, QED 0.33
Compound (SMILES): C[C@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIKey: QCZAWDGAVJMPTA-KNVOCYPGSA-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 414.74, ALogP 4.31, HBA 6, HBD 2, PSA 75.62, QED 0.56
Compound (SMILES): Cc1[nH]nc(N)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NZBLAPLJBHQNCI-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 309.21, ALogP 4, HBA 2, HBD 2, PSA 54.7, QED 0.78
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cnc3c2)c1C
InChIKey: VAARKULNLLWBGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as substrate after 1 hr by electrophoretic assay
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 391.43, ALogP 2.81, HBA 5, HBD 3, PSA 116.84, QED 0.6
Compound (SMILES): COc1ccc(-c2c(OC)cccc2OCc2ccccn2)cc1
InChIKey: UBDPQDMDMTWZDB-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 321.38, ALogP 4.34, HBA 4, HBD 0, PSA 40.58, QED 0.68
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@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: AOHBOXXHKFELOK-DQNUUZSMSA-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 4050.51
Compound (SMILES): CCNC(=S)NCC1(C)CCc2ccc3ccc(OC)cc3c21
InChIKey: SXUXOPPLFBRFMC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 328.48, ALogP 3.54, HBA 2, HBD 2, PSA 33.29, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(Nc3cccc(OC)c3)ncn2)cc1
InChIKey: XCGNJKSVDJJZLW-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 = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 364.41, ALogP 4.15, HBA 7, HBD 2, PSA 85.37, QED 0.61
Compound (SMILES): Cc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1O
InChIKey: KHSDTLGQWSEUAQ-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 309.32, ALogP 2.86, HBA 5, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)cc1
InChIKey: AUHUFTKRPZDSKO-OCSSWDANSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 555.7 nM (pChEMBL 6.25)
Descriptors: MW 531.56, ALogP 3.44, HBA 6, HBD 2, PSA 108.1, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NN=C2C(=O)Nc3ccccc32)cc1
InChIKey: PRKTWKMDBXXIOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 2587.3 nM (pChEMBL 5.590000152587891)
Descriptors: MW 344.35, ALogP 0.42, HBA 5, HBD 3, PSA 130.72, QED 0.7
Compound (SMILES): C[C@@H](Oc1cncc(-c2cnn(C)c2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: QHTJQZRCXCCGNZ-SNVBAGLBSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP2 (unknown origin) assessed as decrease in PIP2 production using PtdIns(3,4,5)P3 as substrate preincubated for 20 mins followed by substrate addition measured for 50 mins by malachite green staining based assay
Measurement: IC50 = 38900.04 nM (pChEMBL 4.409999847412109)
Descriptors: MW 366.22, ALogP 5.07, HBA 4, HBD 0, PSA 39.94, QED 0.61
Compound (SMILES): CCCNC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIKey: XYKWQTFEUOCNEB-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 345.45, ALogP 2.23, HBA 6, HBD 2, PSA 87.97, QED 0.84
Compound (SMILES): CN(C)CCOC(C)(C)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1.O=C(O)C(F)(F)F
InChIKey: VYFASGQBMUXTMW-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 = 1 nM (pChEMBL 9)
Descriptors: MW 449.6, ALogP 4.94, HBA 5, HBD 2, PSA 94.04, QED 0.6
Compound (SMILES): CC(C)CNC(=O)c1cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: QAJPZRDWQKNWSI-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 453.91, ALogP 5.39, HBA 6, HBD 3, PSA 106.07, QED 0.36
Compound (SMILES): CCC1(CC)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc21
InChIKey: ZTEGEMFKBZMGOF-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 = 10 nM (pChEMBL 8)
Descriptors: MW 491.59, ALogP 5.48, HBA 7, HBD 1, PSA 69.54, QED 0.49
Compound (SMILES): Cc1ccc(Sc2cc(=O)n(O)c(=O)[nH]2)cc1
InChIKey: ADEKHVBAFHNWSI-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of HIV1 reverse transcriptase polymerase activity using 18 nucleotide DNA primer and 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.28, ALogP 1.23, HBA 5, HBD 2, PSA 75.09, QED 0.62
Compound (SMILES): CNc1ncc(C(=O)NCCOc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: WLODUKXHHYGQDP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated adenylyl cyclase activity by [alpha-32P]ATP based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 2.23, HBA 8, HBD 2, PSA 106.58, QED 0.48
Compound (SMILES): CC(F)(F)c1cccc(-c2nc(NC3CCC(F)(F)C3)nc(NC3CCC(F)(F)C3)n2)n1
InChIKey: RZUPVAWGQZNFEZ-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 460.43, ALogP 5.24, HBA 6, HBD 2, PSA 75.62, QED 0.57
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCc3cccc(Cl)c3)cn2)c1
InChIKey: BESMUAVQUOPJOH-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 327.77, ALogP 3.54, HBA 4, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2c(F)cccc21
InChIKey: QKOFBEHYGYXIFT-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 1577 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.47, ALogP 3.35, HBA 5, HBD 1, PSA 75.68, QED 0.5
Compound (SMILES): FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-n3ccc(C(F)(F)F)n3)n2)C1
InChIKey: NYHCCPXGTKQDAW-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 425.31, ALogP 3.5, HBA 7, HBD 2, PSA 80.55, QED 0.71
Compound (SMILES): COc1ccc(-c2c(-c3cccc(C)n3)nn3c2C(C)C(C)(C)C3)cc1
InChIKey: PKVGMNWJRQHDGY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/cyclin E expressed in Sf9 insect cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.46, ALogP 5.07, HBA 4, HBD 0, PSA 39.94, QED 0.66
Compound (SMILES): c1ccc(-c2ccccc2CCn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)cc1
InChIKey: HPDRBKVQORUVAZ-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PHF8 expressed in baculovirus infected Sf9 cells using H3K9mel-biotin labelled peptide as substrate measured after 15 mins by Lance TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.47, ALogP 4.64, HBA 5, HBD 1, PSA 72.28, QED 0.46
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)cc1
InChIKey: MPYGRCKAAVICEA-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 334.38, ALogP 2.13, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): Cc1ccccc1OCCCOc1ccc2c(c1)OCC2CC(=O)O
InChIKey: GSFFAQLVCXDMIY-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 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.39, ALogP 3.79, HBA 4, HBD 1, PSA 64.99, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2cc(N3CCCCC3)c3ccccc3n2)cc1
InChIKey: ABUXRHQYNOLAJI-NTCAYCPXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.56, ALogP 6.24, HBA 3, HBD 0, PSA 19.37, QED 0.5
Compound (SMILES): C[C@@H](Nc1nc(NC2(c3ccccc3)CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: MMQKYUIBTNHALE-CQSZACIVSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 440.47, ALogP 5.26, HBA 6, HBD 2, PSA 75.62, QED 0.52
Compound (SMILES): O=C1C(O)=C(I)C(=O)c2ccccc21
InChIKey: GJUZYPDHDSTGFO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced ethidium iodide uptake preincubated for 10 mins followed by ATP induction measured after 25 mins by fluorescence assay
Measurement: IC50 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 300.05, ALogP 2.27, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): Cc1cc(Cn2c(=O)n(C)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1
InChIKey: NBKJIXLCBCPKAW-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 417.49, ALogP 0.62, HBA 8, HBD 1, PSA 107.99, QED 0.65
Compound (SMILES): FC1(F)CCC(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1
InChIKey: ODBLPFGHFKRKHG-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 519.4, ALogP 6.1, HBA 7, HBD 2, PSA 88.51, QED 0.39
Compound (SMILES): COc1ccc2cc(C(C)c3nnc(SC4CCCC4)o3)ccc2c1
InChIKey: BFNPSMLIEHPAQY-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 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.48, ALogP 5.42, HBA 5, HBD 0, PSA 48.15, QED 0.61
Compound (SMILES): COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C
InChIKey: QODPGRHWJBWTJC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-stimulated TNFalpha levels incubated for 30 mins followed by MDP addition measured after 5 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.55, ALogP 3.92, HBA 7, HBD 2, PSA 106.2, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)c2cc(=O)c3cc(/C=C/C(=O)OCCN(C)C)ccc3o2)cc1
InChIKey: JRQGALQTHYTIML-YRNVUSSQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 420.47, ALogP 3.47, HBA 6, HBD 1, PSA 88.85, QED 0.47
Compound (SMILES): CC1(c2ccc3ccccc3c2)NC(=O)N(CC(O)CN2CCN(c3ccccc3C#N)CC2)C1=O
InChIKey: SYACUACTNAGKMI-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 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 483.57, ALogP 2.66, HBA 6, HBD 2, PSA 99.91, QED 0.52
Compound (SMILES): CC(C)c1cccc(Nc2c(N)oc3cnccc23)c1
InChIKey: XHRMLKVEEUWNSZ-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 267.33, ALogP 4.28, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2cccc3ccccc23)cc1
InChIKey: MTQRVSPHUXRAOA-XDHOZWIPSA-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 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 350.4, ALogP 4.07, HBA 4, HBD 2, PSA 79.56, QED 0.32
Compound (SMILES): CC(=O)c1ccc(OCc2ccccn2)c(-c2ccc3c(c2)CCCNC3)c1
InChIKey: ZWIRSHCHOOZOSK-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 372.47, ALogP 4.57, HBA 4, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ccc3ccsc3c2)CC1
InChIKey: XVKUSGKUKLVLGP-ZIIYYELXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 437.61, ALogP 3.83, HBA 5, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(Br)c1
InChIKey: SAGPZJDZARMYKP-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 276.13, ALogP 3.7, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Cc1ccc(C23CC2C(=O)N(CCCCN2CCN(c4cccc5sccc45)CC2)C3=O)cc1
InChIKey: DWQCLXJTFOLDNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 473.64, ALogP 4.44, HBA 5, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): CCOc1cc(CN2CCC3(CC2)CC(Cc2ccc(F)cc2)C(=O)O3)cc(OCC)c1-c1ccc(F)cc1
InChIKey: MSASPJWEPCVWIL-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Displacement of (3-125I-Tyr11)-SRIF-28 from mouse SSTR5 expressed in CHO-K1 cell membranes by filtration binding assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 535.63, ALogP 6.57, HBA 5, HBD 0, PSA 48, QED 0.29
Compound (SMILES): C[C@@H]1[C@H](NCc2ccc(Cl)cc2)[C@H]1c1ccccc1
InChIKey: YTYMZVODSIZDEM-VUCTXSBTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using beetle luciferin derived luminogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by MAO-Glo assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 271.79, ALogP 4.23, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): CN1CCCN(CCn2ncc3c(NC(=O)C(C)(C)C)ncnc32)CC1
InChIKey: QRVHOJORFYAEQD-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 = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 359.48, ALogP 1.45, HBA 7, HBD 1, PSA 79.18, QED 0.89
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1
InChIKey: OVVOBDWVNYSCRY-SNAWJCMRSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 544.08, ALogP 5.14, HBA 6, HBD 0, PSA 82.23, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)NCc2ccccc2)c1
InChIKey: VCGBCYMMTUTXAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 2343.9 nM (pChEMBL 5.630000114440918)
Descriptors: MW 321.36, ALogP 1.36, HBA 4, HBD 4, PSA 121.52, QED 0.64
Compound (SMILES): N#Cc1cc(Nc2nc(N[C@H]3CCC(F)(F)C3)nc(-n3ccc(C(F)(F)F)n3)n2)ccn1
InChIKey: LUJOXCPZQNCMMB-NSHDSACASA-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 451.36, ALogP 3.69, HBA 9, HBD 2, PSA 117.23, QED 0.56
Compound (SMILES): Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)c1
InChIKey: DTFRDAWQNHNMEU-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 472.37, ALogP 5.57, HBA 6, HBD 2, PSA 75.62, QED 0.47
Compound (SMILES): Cc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc4c(c3)OCCO4)C2)cc1C
InChIKey: SWBCSOCJDZTDAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human full length GST-tagged wild type BRAF expressed in baculovirus expression system using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins
Measurement: IC50 = 48900 nM (pChEMBL 4.309999942779541)
Descriptors: MW 443.57, ALogP 5.62, HBA 4, HBD 1, PSA 46.09, QED 0.53
Compound (SMILES): N#CC1(c2cc(Nc3nc(NC4CCC(F)(F)C4)nc(-n4ccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: WFGLMCWPQJGAJJ-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 7.301000118255615)
Descriptors: MW 491.43, ALogP 4.37, HBA 9, HBD 2, PSA 117.23, QED 0.49
Compound (SMILES): CCOC(=O)Nc1oc2c(I)nccc2c1N(C(=O)OCC)c1ccc(F)c(Cl)c1
InChIKey: ICEKCCODTUNTDT-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 547.71, ALogP 6.09, HBA 6, HBD 1, PSA 93.9, QED 0.31
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(C)=O)C(=O)NNC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: INKRRADDPLEFMU-KPRZCBBESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Reversible competitive inhibition of human cathepsin S using fluorogenic AMC-derived peptide substrate assessed as reduction in residual activity at pH 7.4 preincubated for 30 mins followed by substrate addition
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1592.82
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(OC)c3c2)c1F
InChIKey: HZCCFAWVHOVGCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as substrate after 1 hr by electrophoretic assay
Measurement: IC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 424.43, ALogP 3.25, HBA 5, HBD 3, PSA 113.18, QED 0.54
Compound (SMILES): FC(F)(F)c1cccc(-c2nc(NCC3CC3)nc(NCC3CC3)n2)n1
InChIKey: KNDBYTOOVAJFRN-UHFFFAOYSA-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 364.38, ALogP 3.6, HBA 6, HBD 2, PSA 75.62, QED 0.78
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1Cc2c[n+](cn2CCCCCCCCc2ccccc2)CCCCNC(=O)[C@H]([C@@H](C)OP(=O)(O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: CXPHUBRUHJPONW-OUTQVYPCSA-O
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of 5CF-GPMQSpTPLNG-NH2 binding to Plk1 C-terminal polo-box domain (unknown origin) preincubated for 30 mins followed by probe addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 918.06, ALogP 1.3, HBA 10, HBD 8, PSA 261.61, QED 0.06
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@@H]2CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: KRRGQOLFPZXUTH-QFIPXVFZSA-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 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 652.64, ALogP 6.22, HBA 5, HBD 2, PSA 115.22, QED 0.17
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CC2CCC1O2
InChIKey: RVDCKDJNMWAMFC-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 414.53, ALogP 2.74, HBA 5, HBD 1, PSA 71.77, QED 0.67
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PGHLIJXAFOBIIC-FKWFRFQNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4,d-Phe7]-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by gamma counting analysis
Measurement: IC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 620.73, ALogP 2.23, HBA 5, HBD 5, PSA 166.49, QED 0.19
Compound (SMILES): CS(=O)(=O)N[C@@H]1C[C@H](NC#N)c2cc(-c3ncnc4[nH]ccc34)ccc21
InChIKey: UEKZKIXGZBZNSD-LSDHHAIUSA-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 368.42, ALogP 1.73, HBA 6, HBD 3, PSA 123.56, QED 0.48
Compound (SMILES): Nc1oc2cnccc2c1Nc1cccc(CC2CCC2)c1
InChIKey: BZXYCDXZZHXQCW-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 293.37, ALogP 4.5, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2Cl)[C@H](C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1c1ccccc1Cl
InChIKey: RMLFIFADRKFDBU-KRCBVYEFSA-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 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 543.45, ALogP 7.55, HBA 3, HBD 1, PSA 63.6, QED 0.26
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: UREVHUMURSAMHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]LY278584 from human 5HT3 receptor expressed in HEKT cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.57, ALogP 5.05, HBA 2, HBD 2, PSA 65.2, QED 0.43
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2OC)oc2ccc(O)cc12
InChIKey: PYZHPBAVFIBPMF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 312.32, ALogP 3.99, HBA 5, HBD 1, PSA 68.9, QED 0.74
Compound (SMILES): CC(=O)N1CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1
InChIKey: PVZIUYNREPTYEJ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 499.49, ALogP 4.37, HBA 7, HBD 2, PSA 95.93, QED 0.59
Compound (SMILES): C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c(N)c4)cnn3c2)cc1
InChIKey: LWQXFEYRVFFWHU-IYBDPMFKSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.59, ALogP 2.48, HBA 8, HBD 3, PSA 131.64, QED 0.38
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCC(F)(F)F)[C@H]1c1ccccc1
InChIKey: LSOJRKBCGMIWKK-QAETUUGQSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.35, ALogP 3.99, HBA 3, HBD 1, PSA 63.6, QED 0.8
Compound (SMILES): CN1CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: FKUYTXAMGGWNHC-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 443.42, ALogP 3.67, HBA 7, HBD 2, PSA 78.86, QED 0.68
Compound (SMILES): COCC(=O)NCC1CCc2ccc3ccc(OC)cc3c21
InChIKey: QCENXOASTJWJCD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 299.37, ALogP 2.64, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): N#CN[C@H]1CCc2ccc(-c3ncnc4[nH]cc(-c5cccc(CO)c5)c34)cc21
InChIKey: INXMROPBPUKGSQ-FQEVSTJZSA-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 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 381.44, ALogP 3.84, HBA 5, HBD 3, PSA 97.62, QED 0.37
Compound (SMILES): CC(C)Oc1cc(Br)cc(-c2ccsc2C(=O)c2ccccc2Cl)c1
InChIKey: DATNOEKWAMTIHN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORgamma LBD (265 to 518 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by scintillation proximity assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 435.77, ALogP 6.85, HBA 3, HBD 0, PSA 26.3, QED 0.41
Compound (SMILES): C=C(C)c1cc2c(=O)c3cc(C(=O)O)c(N)nc3oc2cc1F
InChIKey: YOPPJXMZCJKJEA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.27, ALogP 2.79, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN3CCCc4cc(F)ccc43)cn2)c1
InChIKey: HFKOFUFQGTVMPB-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 366.4, ALogP 3.24, HBA 5, HBD 1, PSA 71.25, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc(C(C)(C)C)c1O
InChIKey: HTVDGYVAZPIPJH-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 521.7, ALogP 6.33, HBA 5, HBD 2, PSA 95.71, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCOCC4)cc3OC)ncc2Cl)c1
InChIKey: UCZBTCQODVEZNI-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 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 494.98, ALogP 4.58, HBA 8, HBD 3, PSA 100.64, QED 0.37
Compound (SMILES): CCCCNC(=S)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIKey: MTAPMIGEOLWNRR-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 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 375.55, ALogP 2.79, HBA 6, HBD 2, PSA 70.9, QED 0.57
Compound (SMILES): Cc1cc(OCCCCN2CCN(c3ccccc3C#N)CC2)c2c(C)cc(=O)oc2c1
InChIKey: XNBPTRUHXCCIDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 431.54, ALogP 4.26, HBA 6, HBD 0, PSA 69.71, QED 0.41
Compound (SMILES): Nc1oc2c(-c3ccnc(C(=O)N4CCCCC4)c3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: MWVQCUIEQQQFTQ-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 465.92, ALogP 5.63, HBA 6, HBD 2, PSA 97.28, QED 0.4
Compound (SMILES): Cn1c(COc2cc3c(s2)CCC(C(C)(C)C)C3)nnc1SCCC(=O)O
InChIKey: KUKJPKZWBNVETG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human Gal4-fused RXRalpha expressed in HEK293T cells assessed as inhibition of bexarotene-induced transactivation after 12 to 14 hrs by dual-Glo luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.58, ALogP 4.17, HBA 7, HBD 1, PSA 77.24, QED 0.69
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCC2CC(F)(F)C2)c1
InChIKey: RPTWQPJAAAJOAS-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 309.27, ALogP 2.39, HBA 5, HBD 1, PSA 77.24, QED 0.92
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: SYUNNLOQMHJWDY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate assessed as reduction in 5-LO product formation preincubated for 15 mins followed by substrate addition measured after 10 mins in presence of Ca2+ ionophore A23187 by HPLC analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 487.53, ALogP 5.18, HBA 5, HBD 1, PSA 93.14, QED 0.39
Compound (SMILES): CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(C)o3)N2C1=O
InChIKey: QFMUYNLRTWIZJM-MAUKXSAKSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE1A expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-AMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.39, ALogP 3.37, HBA 3, HBD 1, PSA 69.55, QED 0.72