lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3nccc(C(F)(F)F)n3)n2)CC1
InChIKey: MDCZNBIZILVZSF-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 493.43, ALogP 5.33, HBA 7, HBD 2, PSA 88.51, QED 0.54
Compound (SMILES): COc1ccc(-c2c(-c3ccnc(NC(C)=O)c3)[nH]c3cccnc23)nc1
InChIKey: VRPRBQAJAQCSCW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 T204D mutant (unknown origin) kinase domain after 1 hr by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 359.39, ALogP 3.65, HBA 5, HBD 2, PSA 92.79, QED 0.58
Compound (SMILES): CCCCN(CCCC)c1nn2c(=O)cc(C(F)(F)F)nc2s1
InChIKey: GHQCRNROGYLFHB-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 348.39, ALogP 3.58, HBA 6, HBD 0, PSA 50.5, QED 0.77
Compound (SMILES): CC(F)(F)c1cccc(-c2nc(Nc3ccnc(C4(C#N)CC4)c3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: QRMZPBWPZWIROS-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 = 100 nM (pChEMBL 7)
Descriptors: MW 512.52, ALogP 5.73, HBA 8, HBD 2, PSA 112.3, QED 0.39
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cc(F)cc(C#N)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O
InChIKey: KFWFBVHLFWYWAY-JTSKRJEESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.49, ALogP 2.68, HBA 7, HBD 2, PSA 109, QED 0.62
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: MTHISUNMAUDCTA-WUXKFAKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 787.92, ALogP -0.08, HBA 9, HBD 11, PSA 304.94, QED 0.04
Compound (SMILES): Fc1cc(F)cc(Nc2nc(N[C@@H]3CCC(F)(F)C3)nc(-c3cncc(C(F)(F)F)n3)n2)c1
InChIKey: ZPNAECASCHOTOG-LLVKDONJSA-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 473.36, ALogP 4.97, HBA 7, HBD 2, PSA 88.51, QED 0.51
Compound (SMILES): CC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
InChIKey: QVYYCUHPBMNBTJ-FEGDYQJNSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 545.47, ALogP 4.34, HBA 7, HBD 0, PSA 69.06, QED 0.44
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@H](c3ccc(OC)c(OC)c3)[C@H]2C(=O)O)cc1OC
InChIKey: ZHZLZBIRVXOZJY-UBBSCCEASA-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 416.43, ALogP 3, HBA 6, HBD 2, PSA 111.52, QED 0.68
Compound (SMILES): FC1(F)CCC(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: PDXMOPYZKDLAPA-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 505.37, ALogP 5.71, HBA 7, HBD 2, PSA 88.51, QED 0.43
Compound (SMILES): Nc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c(F)cc1F
InChIKey: HHROZDYJKDQBPY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1 as substrate after 10 mins in presence of NADPH by radio-flow detector based analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 385.31, ALogP 4.63, HBA 4, HBD 2, PSA 63.32, QED 0.3
Compound (SMILES): CN(C)CCOc1ccccc1/C=C1\COc2ccccc2C1=O
InChIKey: VAMVGOHACVDCSP-DTQAZKPQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine 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 = 65260 nM (pChEMBL 4.179999828338623)
Descriptors: MW 323.39, ALogP 3.29, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): Nc1oc2c(-c3cccc(Cl)c3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: LMFMVTBAXMHPGU-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 388.23, ALogP 6.27, HBA 4, HBD 2, PSA 64.08, QED 0.43
Compound (SMILES): CN(C)CCCn1c(=O)c2ccccc2c2cnc3[nH]ccc3c21
InChIKey: QUGVVKIFZWEMDV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 285.9 nM (pChEMBL 6.539999961853027)
Descriptors: MW 320.4, ALogP 2.98, HBA 4, HBD 1, PSA 53.92, QED 0.59
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc2c(c1)OCO2
InChIKey: YFHBDQSLSNWARC-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 269.26, ALogP 2.88, HBA 6, HBD 2, PSA 82.54, QED 0.74
Compound (SMILES): CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCCCN1CCC(C(C)(C)C)CC1
InChIKey: AAHDLHPMFYUMJL-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 = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 414.6, ALogP 4.35, HBA 6, HBD 1, PSA 75.94, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(-c2conc2-c2ccc(F)cc2)cc1
InChIKey: LXVKDWIVOBLGLG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.34, ALogP 3.55, HBA 4, HBD 0, PSA 60.17, QED 0.74
Compound (SMILES): CCCNC(=S)NCC1CCc2ccc3ccc(OC)cc3c21
InChIKey: FKHWJLFCQFYYNP-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 3.75, HBA 2, HBD 2, PSA 33.29, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCN(c4ccccc4)CC3)cc2)cc1
InChIKey: JCTZNIBBXAHZNX-NLRVBDNBSA-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 = 4131.1 nM (pChEMBL 5.380000114440918)
Descriptors: MW 463.56, ALogP 2.42, HBA 6, HBD 2, PSA 108.1, QED 0.43
Compound (SMILES): C[C@H](NC(=O)c1cc(F)c(F)cc1Oc1ccccc1)c1cccc(S(C)(=O)=O)c1
InChIKey: LZLSVJXKYDXMGI-AWEZNQCLSA-N
Target: Voltage-gated potassium channel KCNQ3/KCNQ5 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NR82
Assay: Activation of human Kv7.3/7.5 by patch clamp method
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.46, ALogP 4.65, HBA 4, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): Cc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCO3)cc1.Cl
InChIKey: RNVKHZHUJQUGIB-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 309.41, ALogP 3.91, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): N#Cc1[nH]nnc1-c1ccnc(-c2cn(CCc3ccccc3Cl)cn2)c1
InChIKey: SERHNNAPKHPIIY-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 375.82, ALogP 3.5, HBA 6, HBD 1, PSA 96.07, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(CSc3nc4ccccc4c(=O)n3-c3ccc(Br)cc3)on2)cc1
InChIKey: VRDLURHQBIMWKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 520.41, ALogP 6.1, HBA 7, HBD 0, PSA 70.15, QED 0.2
Compound (SMILES): CCc1ccccc1Sc1cc(=O)n(O)c(=O)[nH]1
InChIKey: BKOCKOZLSUDOBA-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 264.31, ALogP 1.49, HBA 5, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): Cc1cccc(-c2ccc(OC[C@@H]3Cn4ccc(=O)nc4O3)cc2)c1C
InChIKey: SQNOKDZFZRJKEY-SFHVURJKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human Gi-coupled mGluR2 expressed in HEK293 Flp-in-T-REx cells with Galpha16 assessed as increase in glutamate-induced forskolin-mediated cAMP accumulation after 5 mins by fluorescence analysis
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 348.4, ALogP 3.37, HBA 5, HBD 0, PSA 53.35, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)C(C)(C)N)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: XSGAFIHARFEPTQ-HAOAGMMZSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 3658.02
Compound (SMILES): FC(F)(F)c1ccc(Cl)c(-c2ccc(/C=N/NC(=S)Nc3cccc4ccccc34)o2)c1
InChIKey: OONQMOVZTSXSFX-XODNFHPESA-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 473.91, ALogP 7.09, HBA 3, HBD 2, PSA 49.56, QED 0.19
Compound (SMILES): CCc1cccc(-c2nn3c(c2-c2ccc(O)cc2)[C@H](C)C(C)(C)C3)n1
InChIKey: HKUQMBLFKKCCHK-AWEZNQCLSA-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 5.02, HBA 4, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): N#CC1(c2cc(Nc3nc(NCC4CC4(F)F)nc(-c4cccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: UHAUZFGASUNLGF-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 488.42, ALogP 4.71, HBA 8, HBD 2, PSA 112.3, QED 0.46
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(N4CCNCC4)cc3)ncc1CC2
InChIKey: YJZNUQKQZDKYEO-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.48, ALogP 1.23, HBA 8, HBD 3, PSA 113.99, QED 0.6
Compound (SMILES): O=c1nc(Nc2ccc(-c3cnc4ccccc4c3)cc2)c2cccnc2n1O
InChIKey: SKTVGVYYKDEDJS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of HIV1 reverse transcriptase using poly(rA)-oligo(dT)16 and [3H]-TTP incubated for 20 mins by liquid scintillation spectrometry
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 381.4, ALogP 3.99, HBA 7, HBD 2, PSA 92.93, QED 0.46
Compound (SMILES): CCOC(=O)CCC(=O)Nc1cc(Nc2cccc(Br)c2)ncn1
InChIKey: GONAYGRQNWDQOL-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 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 393.24, ALogP 3.26, HBA 6, HBD 2, PSA 93.21, QED 0.7
Compound (SMILES): O=C1CCc2cc(C(O)CCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CCC3
InChIKey: AQABOYBLRCLUDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 463.55, ALogP 4.5, HBA 5, HBD 1, PSA 69.81, QED 0.6
Compound (SMILES): O=C(O)CC1COc2cc(OCCOc3ccccc3)ccc21
InChIKey: APWGHDMBAODTJC-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 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 314.34, ALogP 3.1, HBA 4, HBD 1, PSA 64.99, QED 0.8
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: JHMNEOROSJOQDG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus-induced cytotoxicity by MTT assay
Measurement: EC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 547.71, ALogP 4.65, HBA 9, HBD 3, PSA 137.03, QED 0.3
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cnc1N1CCCCCC1
InChIKey: NVFBKQFIDDPHSR-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine Calpain-1 active site domain using (H2NeK(-FAM)-EVYGMMK(DABCYL)eOH) substrate by FRET assay
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 393.44, ALogP 3.1, HBA 5, HBD 2, PSA 99.6, QED 0.81
Compound (SMILES): CC1CCN(CCC(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)CC1
InChIKey: BNKKZJBBCBSKQU-FRQCXROJSA-N
Target: Glycoprotein (SINGLE PROTEIN), Vesicular stomatitis Indiana virus (strain San Juan) (VSIV)
UniProt: P03522
Assay: Inhibition of Vesicular stomatitis Indiana virus envelope glycoprotein G-mediated cell entry in rVSIV-deltaG-G pseudotype virus infected HEK293 cells after 24 hrs post transfection by luciferase reporter gene assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 307.48, ALogP 3.87, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](OC(=O)NCCCNC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](C(=O)O)C[C@H]1NC(=N)N
InChIKey: PZYSRJHDSKGTFU-KWKBSNTCSA-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 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 590.68, ALogP 1.23, HBA 8, HBD 9, PSA 236.19, QED 0.05
Compound (SMILES): CC(C)Oc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(-c2ccccc2)n1
InChIKey: YHPXTDKOAILMTM-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 411.86, ALogP 6.4, HBA 5, HBD 2, PSA 73.31, QED 0.4
Compound (SMILES): Nc1ccc(-c2nnc(SC3=CS(=O)(=O)c4ccccc43)o2)cc1
InChIKey: DGZYRDUXYPIKII-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 357.42, ALogP 3.2, HBA 7, HBD 1, PSA 99.08, QED 0.72
Compound (SMILES): CCS(=O)(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1
InChIKey: DYJCFDHYPOLNPW-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 460.99, ALogP 3.11, HBA 6, HBD 0, PSA 74.99, QED 0.58
Compound (SMILES): COc1ccc2cc(C(C)c3nnc(SC)o3)ccc2c1
InChIKey: HZPVSTUURYBPHC-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 300.38, ALogP 4.11, HBA 5, HBD 0, PSA 48.15, QED 0.68
Compound (SMILES): Cl.Nc1sc2c(Br)cccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: WTBYPZWRLZAARH-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 371.66, ALogP 5.78, HBA 3, HBD 2, PSA 38.05, QED 0.6
Compound (SMILES): O=C(OCc1ccc(F)cc1)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCc2ccc(F)cc2)[C@H]1c1ccccc1
InChIKey: VLTYZHAEPVNLGV-DANJKSSVSA-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 512.55, ALogP 6.57, HBA 4, HBD 0, PSA 52.6, QED 0.25
Compound (SMILES): CC(C)(C)[C@@H](Oc1nc(Oc2cc(C#N)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIKey: DHNSSLWQKFPHRR-NRFANRHFSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 467.47, ALogP 5.03, HBA 6, HBD 2, PSA 118.46, QED 0.5
Compound (SMILES): O=C(O)c1ccnc(-n2nc(-c3ccccc3F)cc2O)c1
InChIKey: AGEAFYTUQGJREF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 299.26, ALogP 2.48, HBA 5, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): Cc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)nc(C)c1F
InChIKey: LOOFPBQFYLZCOE-UUOWRZLLSA-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 475.55, ALogP 3.16, HBA 7, HBD 2, PSA 109, QED 0.6
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1
InChIKey: LYMZYGUSADHRMY-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 492.44, ALogP 5.93, HBA 6, HBD 2, PSA 75.62, QED 0.5
Compound (SMILES): COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
InChIKey: GNINXDIROTULQT-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 584.74, ALogP 7.89, HBA 5, HBD 1, PSA 51.22, QED 0.26
Compound (SMILES): CCOc1cc(CN2CCC(COc3cccc4cccnc34)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: FUSKAZYRYKJDCI-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 514.64, ALogP 7.13, HBA 5, HBD 0, PSA 43.82, QED 0.23
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NPERTJUHSMWYIC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 528.64, ALogP 4.57, HBA 8, HBD 3, PSA 132.12, QED 0.27
Compound (SMILES): COc1ccc(C(/C=C/CN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc3sccc3c2)cc1
InChIKey: BCLUMDBGGSYAHR-HAVNEIBRSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 527.69, ALogP 6.61, HBA 5, HBD 1, PSA 59, QED 0.2
Compound (SMILES): CC(C)N1CCC(NC2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1
InChIKey: ZFAKYVRUEAJXPI-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 in human HeLa cells harboring UbG76V-GFP assessed as accumulation of UbG76V after 1 hr by microscopic analysis
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 434.6, ALogP 5.41, HBA 3, HBD 2, PSA 34.3, QED 0.56
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN3Cc4ccc(C(F)(F)F)cc4C3)cn2)c1
InChIKey: MBCNXHQXPLPFAW-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 402.38, ALogP 3.68, HBA 5, HBD 1, PSA 71.25, QED 0.71
Compound (SMILES): CCC(C)Oc1cc(NC(C)=O)nc(SCc2ccccc2)n1
InChIKey: PDXTUJVCYNFJCO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 180 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 331.44, ALogP 3.9, HBA 5, HBD 1, PSA 64.11, QED 0.62
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN(Cc3ccc(F)cc3)C3CC3)cn2)c1
InChIKey: SGSDGKOZKXKUJL-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 380.42, ALogP 3.45, HBA 5, HBD 1, PSA 71.25, QED 0.65
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
InChIKey: IJFVSSZAOYLHEE-SSEXGKCCSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Displacement of 6N-FAM from human LRH1 LBD (299 to 541 residues) expressed in Escherichia coli BL21 pLysS by competitive binding based fluorescence polarization assay
Measurement: Ki = 81.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 621.84, ALogP 7.49, HBA 8, HBD 0, PSA 111.19, QED 0.04
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3ccn(C4CCOCC4)c23)CC1
InChIKey: QRXCSABDKNOWBU-SHTZXODSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 343.48, ALogP 3.07, HBA 6, HBD 1, PSA 55.21, QED 0.92
Compound (SMILES): C=C1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(C)=O)[C@H](O)C(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)OC)C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)O[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: QVYLWCAYZGFGNF-WBWCVGBTSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59215
Assay: Inhibition of recombinant rat Gi coupled mGlu2 receptor expressed in CHO cells assessed as suppression of L-glutamate-induced decrease in cAMP level pretreated for 1 hr followed by L-glutamate/forskolin addition and measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 960.09, ALogP -0.65, HBA 15, HBD 5, PSA 285.69, QED 0.1
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]cc(OC)c3c2)c1F
InChIKey: OXQNNKPZXYDCQJ-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 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 440.88, ALogP 3.77, HBA 5, HBD 3, PSA 113.18, QED 0.52
Compound (SMILES): COc1cc(C)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: WAPIESSEOAYVNJ-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 339.35, ALogP 2.86, HBA 6, HBD 1, PSA 86.47, QED 0.74
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)c(F)c1
InChIKey: RSXDYWQAFGTESV-HSZRJFAPSA-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 654.63, ALogP 6.65, HBA 4, HBD 1, PSA 94.99, QED 0.17
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2cccc(Br)c2)c1
InChIKey: UMHHZTUSDDYOHB-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 374.19, ALogP 3.31, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCCC5)cc4)cnc23)c2ccccc12
InChIKey: QBEIGPCAOHBNPR-UHFFFAOYSA-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 513.62, ALogP 4.34, HBA 7, HBD 1, PSA 102.82, QED 0.35
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NCCCN2CCCCC2)cc1
InChIKey: FHRGMALGBACXNK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed as reduction in amyloid beta (1 to 42) level after 24 hrs by ELISA method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 351.54, ALogP 4.7, HBA 3, HBD 1, PSA 18.51, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1ccc(Br)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GCCDXQSIABULHP-ZXYZSCNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4,d-Phe7]-alpha-MSH from human MC4R expressed in HEK293 cells after 40 mins by gamma counting analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 721.66, ALogP 2.32, HBA 6, HBD 7, PSA 203.96, QED 0.09
Compound (SMILES): CN(C)CCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(F)c1
InChIKey: WOTLIULKBGFPAG-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 388.83, ALogP 3.66, HBA 5, HBD 1, PSA 71.25, QED 0.7
Compound (SMILES): CCOC(=O)Nc1oc2c(C#N)nccc2c1N(C(=O)OCC)c1ccc(F)c(Cl)c1
InChIKey: CISOAKGDPGZLKT-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 446.82, ALogP 5.35, HBA 7, HBD 1, PSA 117.69, QED 0.56
Compound (SMILES): O=C1C[C@H](Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)CN1c1ccccn1
InChIKey: JXQUUPVCXHTUAY-KZUDCZAMSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 520.47, ALogP 4.16, HBA 8, HBD 2, PSA 108.82, QED 0.47
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Br)cc2F)oc2ccc(O)cc12
InChIKey: INGCYRRUAHPTRC-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 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 379.18, ALogP 4.88, HBA 4, HBD 1, PSA 59.67, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1OC(=O)[C@H]1C1CCC1)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIKey: UOHFKULDALVMNK-XSDIEEQYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human Jurkat cell lysate using Suc-RLR-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 458.56, ALogP 2.35, HBA 6, HBD 2, PSA 110.8, QED 0.52
Compound (SMILES): C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1
InChIKey: WFQFEVBCBPDEQQ-KDURUIRLSA-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 = 3466 nM (pChEMBL 5.460000038146973)
Descriptors: MW 512.64, ALogP 4.05, HBA 7, HBD 2, PSA 105.62, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc2c(OC(=O)[C@H]3[C@@H](c4ccccc4)[C@@H](C(=O)O)[C@@H]3c3ccccc3)cccc2c1
InChIKey: BJJLYJAVBYSYDD-LAJGZZDBSA-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 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 479.53, ALogP 5.6, HBA 4, HBD 2, PSA 92.7, QED 0.28
Compound (SMILES): COc1ccc2ccc3c(c2c1)C(CCNC(C)=O)CC3
InChIKey: FZYGTMKRUYDJNO-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 283.37, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CCCCCCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
InChIKey: FAUJNJKIHJSYDO-YJNKXOJESA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of beta-glucosidase derived from human peripheral blood mononuclear cell lysate using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 273.42, ALogP 1.43, HBA 4, HBD 4, PSA 72.72, QED 0.48
Compound (SMILES): O=C(O)c1ccnc(-n2nc(-c3ccc(Cl)cc3)cc2O)c1
InChIKey: YYOBYQZCYKMCFA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.72, ALogP 2.99, HBA 5, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): COCCS(=O)(=O)N[C@@H]1C[C@H](NC#N)c2cc(-c3ncnc4[nH]ccc34)ccc21
InChIKey: VXJHHGXUVFAVHF-DLBZAZTESA-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 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 412.48, ALogP 1.75, HBA 7, HBD 3, PSA 132.79, QED 0.4
Compound (SMILES): CCCCCCCCCC(O)CC(=O)O
InChIKey: MUCMKTPAZLSKTL-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human FFA4 receptor expressed in HEK293T cells assessed as induction of beta-arrestin-2 recruitment after 5 mins by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): COc1ccccc1C(=O)c1sccc1-c1cccc(C(F)(F)F)c1
InChIKey: HEPPZYJPFBGTKA-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.37, ALogP 5.67, HBA 3, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): CC(C)c1cccc2oc3nc(N)c(C(=O)O)cc3c(=O)c12
InChIKey: BSWKCFYUOMUIPJ-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 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCSC)c(C)c2)n1CC
InChIKey: VVNHJQNOXRZEDR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/Vitamin D3 receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Transactivation of recombinant human VDR/RXRalpha expressed in HEK293 cells after 24 hrs by Dual-luciferase reporter gene assay
Measurement: EC50 = 6.41 nM (pChEMBL 8.1899995803833)
Descriptors: MW 473.73, ALogP 5.69, HBA 5, HBD 1, PSA 46.5, QED 0.36
Compound (SMILES): Cc1cc(O)ccc1-c1c[se]cc1-c1ccc(OCCN2CCCCC2)cc1C
InChIKey: LJMDSYYUCSQAES-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as inhibition of 17beta-estradiol stimulated transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 454.47
Compound (SMILES): Cc1ccc(-c2nc(NCc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1
InChIKey: FKOFCAHTEAXSJK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 422.49, ALogP 5.42, HBA 4, HBD 4, PSA 90.04, QED 0.22
Compound (SMILES): COc1ccc(-c2cc(C(C)=O)ccc2OCc2cccnn2)cc1
InChIKey: CXDVQTGNRGHUGI-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 334.38, ALogP 3.93, HBA 5, HBD 0, PSA 61.31, QED 0.64
Compound (SMILES): Cc1cc(OCCCCN2CCN(c3cnccn3)CC2)c2c(C)cc(=O)oc2c1
InChIKey: IFAGXKBKYBOZOJ-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 CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 408.5, ALogP 3.18, HBA 7, HBD 0, PSA 71.7, QED 0.44
Compound (SMILES): CCCCc1nc(C(C)C)c(CC(=S)N2CCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: CCPJHWPUGFTSMB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 571.75, ALogP 5.73, HBA 7, HBD 1, PSA 97.02, QED 0.24
Compound (SMILES): CC(C)(O)CNc1nc(Nc2cc(F)cc(C#N)c2)nc(-c2cccc(C(C)(F)F)n2)n1
InChIKey: VGNMNCNZHVXSEG-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 443.43, ALogP 3.98, HBA 8, HBD 3, PSA 119.64, QED 0.5
Compound (SMILES): CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(COc4cccnc4)c3)cc2)CC1
InChIKey: IJLHEUSFBQKSGO-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 447.97, ALogP 5.15, HBA 4, HBD 0, PSA 45.67, QED 0.49
Compound (SMILES): O=C(CCCN1CCN(c2nsc3ccccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: HAEUVCGDLGYYJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 152.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 474.63, ALogP 4.31, HBA 6, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)C)cc1
InChIKey: TYBKWKZNEXDKMF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 32290 nM (pChEMBL 4.489999771118164)
Descriptors: MW 427.51, ALogP 2.37, HBA 8, HBD 1, PSA 100.15, QED 0.59