lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1OCCNCC1(c2ccccc2)COCCO1
InChIKey: JXXIGHWKBHOCHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in human HeLa cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 343.42, ALogP 2.61, HBA 5, HBD 1, PSA 48.95, QED 0.75
Compound (SMILES): COc1cc(N2CCCC2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
InChIKey: BAKDYDIANXRUHQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR (669 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system using Srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.93, ALogP 4.71, HBA 7, HBD 3, PSA 108.48, QED 0.46
Compound (SMILES): CC(C)Sc1nn([C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIKey: QYDKZZZPZVYXKY-XHNCKOQMSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of ATG7 in human 293HEK cells assessed as inhibition of ATG7:ATG8 thioester formation after 4 hrs by Western blot analysis
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 404.47, ALogP -0.22, HBA 11, HBD 3, PSA 168.47, QED 0.55
Compound (SMILES): Cc1ccc2nc(N3CCC(NCC4CC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: IIVRURVOTPPDFG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: OPRK1 antagonist assay: The cell line for the OPRK1 antagonist assay stably expresses the following elements. The carboxy terminus of the OPRK1 receptor has a 7 amino acid linker, followed by the TEV protease cleavage site and a GAL4-VP16 fusion protein. The cell line also expresses a b-arrestin-2-TEV protease fusion protein and contains a reporter construct consisting of the UAS response element and the b-lactamase (bla) reporter gene. Upon activation of the receptor, g-protein receptor kinase (GRK) phosphorylates specific intracellular residues of OPKR1 and this induces recruitment of B-arrestin2-TEV protease fusion protein. The TEV protease recognizes and cleaves the TEV site, releasing the GAL4-VP16 fusion protein, which then translocates to the nucleus. The GAL4-V16 binds to the UAS element, driving expressing of the b-lactamase gene. B-lactamase expression is detected with the cell permeable, fluorescent substrate, CCF4-AM. This substrate consists of coumarin tethered to fluoroscein via a b-lactam ring. In the absence of b-lactamase, excitation of the dye with 405 nm light results in FRET from the coumarin to fluoroscein and emission of green (525 nm maximum) light. B-lactamase cleavage of the substrate separates the courmarin fluorophore from the fluorscein, and 405 nm excitation results in blue (460 nm maximum) emission. The assay is monitored by the blue/green emission ratio. The antagonist assay is performed by seeding the cells into 384 well plates and incubating them 16-24 hours at 37° C. Test antagonist compounds are added and incubated for 30 minutes at 37° C. Next an EC80 challenge of U-50488 (OKRK1 agonist) is added and the samples are incubated for 4 hours at 37° C., followed by addition of CCF4-AM substrate. The plates are then incubated 2 hours at room temperature in the dark and the blue/green ratio determined on a fluorescent plate reader. See J Biomol Screen April 2009, vol. 14 no. 4, pp 381-394.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 377.49, ALogP 3.87, HBA 6, HBD 1, PSA 67.08, QED 0.73
Compound (SMILES): CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)ncnc21
InChIKey: REKSFCCYDQMSIN-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant full length C-terminal human His-tagged CDK7/cyclin H/N-terminal MAT1 expressed in baculovirus expression system using Cdk7/9 peptide as substrate after 3 hrs by kinase-glo luminescent assay relative to control
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 335.33, ALogP 4.04, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIKey: GNBGSOPUQVPRAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 387.37, ALogP 1.93, HBA 7, HBD 0, PSA 119.18, QED 0.58
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(F)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: SXLRFJOAYVJLSO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from recombinant human A3 adenosine receptor expressed in CHO cell membranes measured after 45 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 512.57, ALogP 2.14, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cccc(-c2noc(C3CC3)n2)c1
InChIKey: ARFNZMHKBPTBLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 265.29, ALogP 1.26, HBA 5, HBD 1, PSA 99.08, QED 0.9
Compound (SMILES): Cc1ccccc1Nc1cc(Cl)nc(SCC(=O)O)n1
InChIKey: GYJGAUOHVBBANG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human Gal4-fused PPARalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 309.78, ALogP 3.36, HBA 5, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)c2c1cccc2-c1cnn(C2CCNCC2)c1
InChIKey: ZIMLKZKPNALXKK-UHFFFAOYSA-N
Target: UDP-glucuronosyltransferase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22309
Assay: Inhibition of UGT1A1 in human liver microsomes assessed as reduction in SN-38 glucuronidation by tandem mass spectrometry analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.41, ALogP 3.25, HBA 5, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): Nc1nc2[nH]c(CCN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: CYOOKDIMCAPJGV-HNNXBMFYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human KB cells expressing RFC/FR-alpha/PCFT assessed as decrease in incorporation of [14C(U)]-glycine into [14C]formyl GAR incubated for 1 hr followed by addition of [14C(U)]-glycine measured after 16 hrs in presence of azaserine
Measurement: IC50 = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 470.44, ALogP 0.09, HBA 7, HBD 6, PSA 211.57, QED 0.21
Compound (SMILES): CC(C)CCNc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
InChIKey: GAQCUASAYUHWBD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 322.41, ALogP 3.56, HBA 4, HBD 2, PSA 72.42, QED 0.73
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIKey: IDELUCHFZTYRPZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant N-terminal GST-tagged CDK4 (S4-E303 residues)/Cyclin D1 (Q4-I295 residues) expressed in sf9 cells using RB-CTF as substrate incubated for 90 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 270.29, ALogP 3.01, HBA 5, HBD 1, PSA 80.95, QED 0.68
Compound (SMILES): Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)[C@H]3CC3(F)F)n2)cn1
InChIKey: BUWBRTXGQRBBHG-MGPQQGTHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using fluorescence labeled peptide as substrate and using 1 mM ATP by microfluidic based mobility shift assay
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1F
InChIKey: MFYLCAMJNGIULC-KCVUFLITSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human PBMC using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 2.5 hrs by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 580.83, ALogP 2.35, HBA 10, HBD 6, PSA 196.49, QED 0.16
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: QXPXETJODPRMBJ-VWLOTQADSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 526.48, ALogP 7.81, HBA 3, HBD 1, PSA 32.7, QED 0.34
Compound (SMILES): COc1c(OCCCCCCC(=O)O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: QHLZYKWHQKCZMD-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of human PDE1B (10 to 487 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.62, ALogP 6.77, HBA 7, HBD 2, PSA 115.43, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QCKWYZXHBHFLCF-GQPOTCEVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1809.07
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)Sc2nnc(CNC(=O)c3cc(OC)cc(OC)c3)n2-c2ccccc2OC)sc2c1CCC2
InChIKey: GJLLOKTZLWBJEY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cell membranes assessed as inhibition of orexin A-induced Ca2+ elevation after 30 mins in presence of orexin A by FLIPR calcium 4 assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 665.79, ALogP 5.07, HBA 12, HBD 2, PSA 142.9, QED 0.15
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc[nH]c12
InChIKey: JKTZYEZYGYEPJJ-KKIGFEGMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-diprenorphine from mouse delta opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 13.69 nM (pChEMBL 7.860000133514404)
Descriptors: MW 485.58, ALogP 3.24, HBA 5, HBD 4, PSA 97.82, QED 0.46
Compound (SMILES): Cn1c(C(=O)NC2(c3ccc(C(=O)O)cc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIKey: VTCQBZIYGBVVGY-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of recombinant human MDH1 expressed in Escherichia coli using malate as substrate incubated for 30 mins followed by substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.26, ALogP 3.84, HBA 4, HBD 2, PSA 80.56, QED 0.67
Compound (SMILES): CC(C)(C)CNc1nccc(N2CCCN(C(=N)N)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: TXERNKKKTGOZDD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of 5 nM [3H-pyrilamine from human H1R expressed in Sf9 cell membranes co-expressing RGS4 by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.43, ALogP 1.34, HBA 5, HBD 3, PSA 94.16, QED 0.58
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1
InChIKey: BHQDUYVBGREBCB-SAIUNTKASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human f10a using pefachrome as substrate by spectrophotometric method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 698.85, ALogP 2.98, HBA 7, HBD 7, PSA 217.56, QED 0.06
Compound (SMILES): COc1cccc(-c2cccc(Nc3cc(=O)n(O)c(=O)n3C)c2)c1
InChIKey: RRIPFJLTJVBWAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of re-constituted HIV1 reverse transcriptase RNase H domain fragment
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 339.35, ALogP 2.2, HBA 7, HBD 2, PSA 85.49, QED 0.71
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NS2(=O)=O)c1cccc(Br)c1
InChIKey: KEDGGDPDYMWVEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 381.21, ALogP 2.13, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): C#CCOc1ccc2ccccc2c1/C=N/Cc1ccc(S(N)(=O)=O)cc1
InChIKey: SQUDDFMMLBYRHE-HZHRSRAPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 3.12, HBA 4, HBD 1, PSA 81.75, QED 0.53
Compound (SMILES): CC1CCCC2(C1)NC(=O)N(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: QUTUODGLIAAMJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 96.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 394.45, ALogP 0.77, HBA 5, HBD 3, PSA 138.67, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XYEJNVLBRMQKPD-AOFGEQKQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1905.22
Compound (SMILES): CS(=O)(=O)C(c1nnc(CNS(N)(=O)=O)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIKey: JRKXXINBXZAUPN-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of recombinant human LPL expressed in COS7 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 479.57, ALogP 1.77, HBA 9, HBD 2, PSA 158.14, QED 0.41
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(Cc3cnc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIKey: VPNKUJITOSCPPY-RGJHRIFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 558.7, ALogP 4.05, HBA 6, HBD 3, PSA 125.62, QED 0.31
Compound (SMILES): CC(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12
InChIKey: MEJKZYOOTMLMBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of tunicamycin-induced IRE1alpha (unknown origin) expressed in HEK293 cells assessed as reduction in IRE1alpha-dependent splicing of XBP1u-luciferase mRNA by luciferase reporter gene assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 504.52, ALogP 6.92, HBA 5, HBD 3, PSA 97.34, QED 0.25
Compound (SMILES): Cc1ccc(N2C(=O)C(O)=C(C(=O)C3CC3)C2C2CCCCC2)cc1
InChIKey: VKUIPZIEQFUJHB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 339.44, ALogP 4.08, HBA 3, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1F
InChIKey: DMCQJJAWMFBPOX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor (unknown origin) expressed in HEK cells at pH 6.5
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 354.47, ALogP 4.08, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): C#CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: XYWKJTSMMUJKFG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Biochemical Enzyme Assay: The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepared with 8-point serial dilutions for the test compounds on a Thermo CatX workstation equipped with a Innovadyne Nanodrop Express. The assay plates were prepared by addition of 50 nl per well of compound solution in 90% DMSO. The kinase reactions were started by stepwise addition of 4.5 ul per well of peptide/ATP-solution (4 uM FITC-Ahx-TSELKKWALYDYMPMNAND-NH2, 164 uM ATP) in kinase buffer (50 mM HEPES, pH 7.5, 1 mM DTT, 0.02% Tween20, 0.02% BSA, 0.6% DMSO, 10 mM beta-glycerophosphate, and 10 uM sodium orthovanadate, 18 mM MgCl2, 1 mM MnCl2) and 4.5 ul per well of enzyme solution (6.4 nM full-length human recombinant BTK) in kinase buffer. Kinase reactions were incubated at 30° C. for 60 minutes and subsequently terminated by addition of 16 ul per well of stop solution (100 mM HEPES pH 7.5, 5% DMSO, 0.1% Caliper coating reagent, 10 mM EDTA, and 0.015% Brij35). Kinase reactions were analyzed on a Caliper LC3000 workstation by separating phosphorylated and unphosphorylated peptides and kinase activities were calculated from the amounts of newly formed phospho-peptide. Inhibition data were calculated by comparison to control reactions without enzyme (100% inhibition) and without inhibitors (0% inhibition). The concentration of inhibitor required for 50% inhibition (IC50) was calculated from the inhibition in response to inhibitor concentrations.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.53, ALogP 3.91, HBA 6, HBD 2, PSA 110.44, QED 0.45
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)c(F)c2)cn1
InChIKey: BOPDNMINCZXPFG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate measured after 10 mins in presence of NADPH by UHPLC-MS/MS analysis
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.49, ALogP 5.05, HBA 5, HBD 0, PSA 38.88, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3C[C@@H]3CCCC[C@H]32)cc1
InChIKey: CRDNJGOSRIVAFU-AZUAARDMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic HDAC substrate
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 336.44, ALogP 3.93, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): COc1ccc([C@H]2c3ccsc3CCN2C(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIKey: VPDBRKAZMIEIGB-FQEVSTJZSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 433.36, ALogP 6.24, HBA 3, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)o1
InChIKey: IPVZGUMYDUWBRS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human D2 receptor expressed in CHO cells co-expressing Galpha16 incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 448.52, ALogP 3.26, HBA 6, HBD 2, PSA 101.04, QED 0.58
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(S(=O)(=O)c3ccc(N)cc3)CC2=O)cc1
InChIKey: REXBCEZWZOLFMN-SANMLTNESA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV-1 NL4.3 monomeric capsid protein assessed as dissociation constant by SPR analysis
Measurement: Kd = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 579.68, ALogP 1.5, HBA 7, HBD 2, PSA 142.35, QED 0.35
Compound (SMILES): CCCCN1CCN(c2cccc(CC)c2Cl)CC1
InChIKey: YTGXGXKZORFSRT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells assessed as stimulation of mitogenesis incubated for 16 hrs in presence of [3H]thymidine by scintillation spectrometric analysis
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 280.84, ALogP 3.82, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CCCCCCCNc1ccc(C(=O)c2c(-c3ccc(OC)cc3)oc3ccccc23)cc1
InChIKey: HSDFKLVQDCDZNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 441.57, ALogP 7.72, HBA 4, HBD 1, PSA 51.47, QED 0.19
Compound (SMILES): Cc1cnc(Nc2cc(NC3CCN(c4ccc(C#N)cn4)CC3)c(C(N)=O)cn2)cn1
InChIKey: JNWKLLRVJRSGRR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 429.49, ALogP 2.37, HBA 9, HBD 3, PSA 145.74, QED 0.54
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc(Cl)c(Nc3cccc(Cl)c3)n2)cn1)NO
InChIKey: FFQLSSOAWSFFMY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 464.36, ALogP 4.92, HBA 8, HBD 4, PSA 116.99, QED 0.18
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CCC3)C3CCC3)nc(Cl)nc21
InChIKey: BJGMUJOSNVRDQV-GHVWTTSJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5HT2B (unknown origin)
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 403.91, ALogP 2.77, HBA 7, HBD 3, PSA 96.09, QED 0.66
Compound (SMILES): Nc1ncc(Br)c2ccc(-c3ccnc(F)c3)nc12
InChIKey: KARJFNUGCLEZKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human 6His-TEV-SHM-MAP4K4(2 to 328)-GNS expressed in baculovirus-infected sf21 cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 75 to 90 mins by ADP-Glo Reagent based method
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 319.14, ALogP 3.18, HBA 4, HBD 1, PSA 64.69, QED 0.7
Compound (SMILES): COc1ccc(-c2c3n(c(=O)n(CCCCN4CCCC(c5c[nH]c6ccc(OC)cc56)C4)c2=O)CCCC3)cc1
InChIKey: FMIGXIISTXPFJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK cells incubated for 1 hr by Cheng-Prusoff analysis based microbeta scintillation counting method
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 556.71, ALogP 5.17, HBA 7, HBD 1, PSA 81.49, QED 0.29
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: MDRXOFSNECSECW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to human recombinant BRD3 BD2 (306 to 417 residues) by fluorescence polarization assay
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.91, ALogP 4.73, HBA 6, HBD 1, PSA 60.56, QED 0.54
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)NC
InChIKey: GZOFRRZCHGCKMR-BAGYTPMASA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 719.7, ALogP 1.58, HBA 11, HBD 7, PSA 280.21, QED 0.04
Compound (SMILES): COc1cc([Te]Cc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: UJOCIUCEXWNXCT-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 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 377.1 nM (pChEMBL 6.420000076293945)
Descriptors: MW 465
Compound (SMILES): CN(Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)C(C)(C)C
InChIKey: VOJFVKGTRNXOTJ-UHFFFAOYSA-N
Target: SCN2A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.2 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 498.6, ALogP 5.2, HBA 6, HBD 2, PSA 74.33, QED 0.45
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(N3CCNCC3)cc1c2=O
InChIKey: RPUURHIUQGSCQG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 18 hrs
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 350.35, ALogP 1.48, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccc(Cl)cc3)cc2)cc1)C(=O)O
InChIKey: DDPKNKQENKAOOH-CYYJNZCTSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPARgamma LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 438.91, ALogP 6.62, HBA 5, HBD 1, PSA 80.48, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WNWLMMMHXDFXKP-MKFDRYHQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 1837.12
Compound (SMILES): CCC(=O)NCc1cc(C(=O)NCCN2CCC(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC2)cc(C(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)CC2)c1
InChIKey: QRUXDRCXIGZTGT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1077.39
Compound (SMILES): CN1CCN(c2ccc3nc4n(c(=O)c3c2)-c2ccccc2C4=O)CC1
InChIKey: XBHJNGFWXQBKPI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 18 hrs
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 346.39, ALogP 1.68, HBA 6, HBD 0, PSA 58.44, QED 0.52
Compound (SMILES): CC(=O)COc1cccc2cc(-c3ccccc3)c(=O)oc12
InChIKey: JSGJSQSRRPTBJS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 294.31, ALogP 3.43, HBA 4, HBD 0, PSA 56.51, QED 0.69
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)NCCO)CCCC(C)(C)[C@@H]1CC2
InChIKey: FBRRZGPNECNWQR-KSFYIVLOSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition in absence of 0.01 % Triton X-100 by continuous spectrophotometric assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 375.51, ALogP 3.34, HBA 4, HBD 4, PSA 89.79, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)/C(Cc2cccc(Br)c2)=N/OCc2ccccc2)cc1
InChIKey: ODJNOXCBFNKZKO-WEMUOSSPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 expressed in Escherichia coli by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 530.44, ALogP 3.57, HBA 5, HBD 2, PSA 110.85, QED 0.31
Compound (SMILES): Cn1c(Nc2cccc(-c3ccc(O)cc3)c2)cc(=O)n(O)c1=O
InChIKey: PEJQTYSZESCDHT-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 325.32, ALogP 1.9, HBA 7, HBD 3, PSA 96.49, QED 0.64
Compound (SMILES): COc1ccc(CC(/C=C\CN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: IJIJUGMZZZKKHK-IPKBDRFQSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 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 microbeta liquid scintillation counting method
Measurement: IC50 = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 515.65, ALogP 5.59, HBA 5, HBD 1, PSA 68.23, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCOc2ccccc2F)C3)n(C)c1=O
InChIKey: HNKSQDDUIQPGOK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human A2B receptor expressed in CHO cell membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.39, ALogP 0.47, HBA 8, HBD 0, PSA 74.29, QED 0.66
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: VXBNLKBRBNRBAY-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.7, ALogP 5.67, HBA 7, HBD 3, PSA 113.34, QED 0.23
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: HMHMCZBAWTUWCU-QRBWNZBVSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of recombinant human His6-tagged HexB expressed in Pichia pastoris using varying levels of 4-Mu-GlcNAc as substrate measured after 30 mins by fluorescence assay by dixon plot analysis a
Measurement: Ki = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 517.6, ALogP 0.09, HBA 9, HBD 5, PSA 148.43, QED 0.22
Compound (SMILES): C[C@H]1SC(N)=N[C@@H]1CC(=O)O
InChIKey: MQFCGOLHKFXDRZ-QWWZWVQMSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibition of human GAT3 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.22, ALogP 0.28, HBA 4, HBD 2, PSA 75.68, QED 0.63
Compound (SMILES): Cn1c(Oc2cccc(-c3cccc(O)c3)c2)cc(=O)n(O)c1=O
InChIKey: UFEDJYDJVNSEBH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase pre-incubated for 10 mins before addition of oligo-5'-biotin ATGTGGAAAATCTCTAGCA annealed with ACTGCTAGAGATTTTCCACAT 3'-Cy5) substrate
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 326.31, ALogP 1.95, HBA 7, HBD 2, PSA 93.69, QED 0.72
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](N(C)c3cncnc3)C4)cc(C(C)(C)C)c2)cn1
InChIKey: CKFSGFBIQDUWKV-RUZDIDTESA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of His-tagged human TrkB expressed in baculovirus expression system using Tyr1 peptide as substrate after 1.5 hrs by FRET-based Z-LYTE assay
Measurement: IC50 = 270.7 nM (pChEMBL 6.570000171661377)
Descriptors: MW 480.62, ALogP 5.12, HBA 6, HBD 1, PSA 75.94, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)N3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: AYEUOBANRGNZCV-AZUAARDMSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 463.94, ALogP 1.94, HBA 5, HBD 1, PSA 110.01, QED 0.74
Compound (SMILES): O=C(Nc1ccc(C(=O)NCCOc2ccc3oc(=O)ccc3c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: AJBTYCBMFBAWKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2254.4 nM (pChEMBL 5.650000095367432)
Descriptors: MW 545.9, ALogP 5.92, HBA 5, HBD 3, PSA 109.67, QED 0.2
Compound (SMILES): O=C(Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1)c1ccc(F)cc1
InChIKey: LIRGVHIAOLGZJX-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: In Vitro hGGPPS Inhibition Assay: The assay was based on a literature procedure (Kavanagh, et al. J. Biol. Chem., 2006, 281, 22004-22012) with minor modifications. All assays were run in triplicate using recombinant human GGPPS (80 ng), FPP (10 μM), IPP (8.3 μM; 3H-IPP, 40 mCi/mmoL) in a final volume of 100 μL buffer containing 50 mM Tris pH 7.7, 2 mM MgCl2, 1 mM TCEP, 5 μg/mL BSA and 0.2% (w/v) Tween 20. The enzyme and test compound were pre-incubated in the assay buffer in a volume of 80 μL at 37° C. for 10 mins. Afterwards, the substrates (FPP, IPP) were added to start the reaction, which also bring the compound, substrate, and buffer contents to the desired final concentrations as indicated above. The assay mixture was then incubated at 37° C. for 15 mins (Note: the incubation time is based from the curve determined each time a new batch of enzyme is produced). Assays were terminated by the addition of 200 μL of HCl/MeOH (1:4) and incubated for 10 min at 37° C. The mixture was then extracted with 700 μL of petroleum ether, dried through a plug of anhydrous Mg2SO4 and 300 μL of the dried ligroin phase was combined with 8 mL of scintillation cocktail. Finally, the radioactivity was counted using a Beckman Coulter LS6500 liquid scintillation counter.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 538.39, ALogP 3.8, HBA 7, HBD 6, PSA 181.97, QED 0.19
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CCNC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IXKZMODPGURCIN-IMNFJDCFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 Lys311Tyr mutant expressed in Escherichia coli BL21(DE3) cells incubated for 2 hrs by DELFIA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 632.72, ALogP -0.24, HBA 8, HBD 5, PSA 196.87, QED 0.18
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)n2)COC3)cc1NS(C)(=O)=O
InChIKey: RWTCPIMQTSKFFW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 506.63, ALogP 2.42, HBA 9, HBD 2, PSA 123.11, QED 0.53
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)Cc1ccccc1
InChIKey: MNYZVYNGYHFJQY-XNFLFYSQSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 750.8, ALogP 3.94, HBA 10, HBD 5, PSA 230.88, QED 0.04
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)C)c2cccnc21
InChIKey: XCLPUCIBZGBWJW-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 330.43, ALogP 2.47, HBA 4, HBD 2, PSA 90.01, QED 0.73
Compound (SMILES): CN(C1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1)S(C)(=O)=O
InChIKey: MZQZXAIMFGEKBD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 540.72, ALogP 3.53, HBA 8, HBD 1, PSA 94.66, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(S(=O)(=O)Cc2ccccc2)cc1Cl
InChIKey: DZABBYYPQHZLHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 474.94, ALogP 1.56, HBA 6, HBD 3, PSA 160.7, QED 0.46
Compound (SMILES): CNC(=O)NC1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: GTJDRJUXSMAVQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 483.6, ALogP 1.46, HBA 10, HBD 3, PSA 134.42, QED 0.49
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CN(Cc5cn(CCOCCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(C(=O)OC)c7)cc6)nn5)c5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: ZACFSBIBIPFAPF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1288.38
Compound (SMILES): CC(C)C1=CC2=C(C(=O)C1=O)[C@@]13CCCC(C)(C)[C@@H]1CC2OC3
InChIKey: MCRKHQBQOAINHY-VSUHRXMYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) assessed as using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition in presence of 0.01 % Triton X-100 by continuous spectrophotometric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 314.43, ALogP 3.63, HBA 3, HBD 0, PSA 43.37, QED 0.55
Compound (SMILES): Cc1noc(C)c1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1
InChIKey: AKSNYNJHAYPMMV-QZTJIDSGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by high-throughput electrophysiology assay
Measurement: IC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.46, ALogP 4.31, HBA 5, HBD 2, PSA 100.88, QED 0.63
Compound (SMILES): C[C@@H](c1ccccc1)n1nnc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c21
InChIKey: LCQSLPADLYHOIN-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant human MST2 (2 to end residues) assessed as residual activity using myelin basic protein as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.45, ALogP 5.13, HBA 5, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(CNc2ccc(C(=O)NO)cc2)cc1
InChIKey: DXFMYTYPRZRDLL-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full length human HDAC11 expressed in baculovirus infected Sf9 cells using FAM-RHKK-TFAc as substrate incubated for 17 hrs by electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 298.39, ALogP 3.72, HBA 3, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): CC(=O)N(C)C1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: LFYHKOFPAUGDBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 468.59, ALogP 1.62, HBA 10, HBD 1, PSA 113.6, QED 0.6
Compound (SMILES): Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2n1C/C(F)=C/CN.Cl
InChIKey: RRMRZEPZBBYIFL-CULRIWENSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected in BTI cells using benzylamine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 401.51, ALogP 3.68, HBA 4, HBD 1, PSA 68.33, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H](C[SeH])NS(=O)(=O)c1ccc(C)cc1
InChIKey: FPMGUQFYZRQIES-WCQYABFASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 66600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 334.34
Compound (SMILES): CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C
InChIKey: ORTDLNZBBWXSKF-XMMPIXPASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 >= 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 595.17, ALogP 5.58, HBA 8, HBD 1, PSA 88.02, QED 0.24
Compound (SMILES): CC(=O)NCCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: MDDXVZKTEGZBDD-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full-length C-terminal his-tagged human CHIT1 expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.93, ALogP 1.69, HBA 6, HBD 3, PSA 103.17, QED 0.62
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2cccc(Cl)c2)C1C1CCCCC1
InChIKey: AYEWGKWGWGVEHB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 333.82, ALogP 4.04, HBA 3, HBD 1, PSA 57.61, QED 0.91