lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)n1nc(C)c(-c2cccc(C(F)(F)F)c2)c1N
InChIKey: DBYQQJBAKDIMJU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.25, ALogP 3.12, HBA 4, HBD 1, PSA 60.91, QED 0.87
Compound (SMILES): Fc1cccc(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)c1F
InChIKey: HABRUZUOJOMEMB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 420.35, ALogP 4.27, HBA 5, HBD 1, PSA 72.28, QED 0.49
Compound (SMILES): CC1(C)CC=C(c2cc(CCN3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.Cl
InChIKey: NKVOHDPEEAFSNP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 433.56, ALogP 4, HBA 5, HBD 2, PSA 94.04, QED 0.72
Compound (SMILES): NC(=O)c1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: QHTUKLBQQULPOW-CVEARBPZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using beetle luciferin derived luminogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by MAO-Glo assay
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 266.34, ALogP 2.43, HBA 2, HBD 2, PSA 55.12, QED 0.87
Compound (SMILES): CCC(=O)N[C@H]1CC[C@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1
InChIKey: WVLWGBZNXIVAKC-YOCNBXQISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 617.2, ALogP 5.72, HBA 7, HBD 2, PSA 96.94, QED 0.35
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc(F)c2F)CC1
InChIKey: NQPMEVDLXOHCCR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-sulpiride from human D3 receptor expressed in HEK293 cells after 150 mins by liquid scintillation counting method
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 399.44, ALogP 3.16, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): Nc1oc2cnccc2c1Nc1cncc(Cl)c1
InChIKey: MPFNTYCJDKLWNE-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 260.68, ALogP 3.2, HBA 5, HBD 2, PSA 76.97, QED 0.74
Compound (SMILES): FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(CCc3cccc4ccccc34)cn2)c1
InChIKey: LFTNYCKBUCFJFQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.43, ALogP 5.14, HBA 5, HBD 1, PSA 72.28, QED 0.42
Compound (SMILES): COc1nsnc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XMPFGRKHZPPEOQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human IKKalpha using ERLLDDRHDSGLDSMKDEE as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.26, ALogP 3.84, HBA 5, HBD 1, PSA 64.11, QED 0.83
Compound (SMILES): Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)c(C(=O)Nc2ccccc2)c1
InChIKey: JUOZTTXGXKVWCW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected sf9 cells using H3K36me2-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 440.44, ALogP 3.72, HBA 7, HBD 2, PSA 114.27, QED 0.43
Compound (SMILES): CCOc1ccc(C(N)=O)cc1
InChIKey: AZEIRPAUJXANCS-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 165.19, ALogP 1.18, HBA 2, HBD 1, PSA 52.32, QED 0.73
Compound (SMILES): CSc1ncc2c(n1)CCc1cnc(Nc3ccc(C(=O)N(C)CCN(C)C)cc3)nc1-2
InChIKey: HQYBJDBTJVHYKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 449.58, ALogP 3.13, HBA 8, HBD 1, PSA 87.14, QED 0.43
Compound (SMILES): O=C(c1cnccn1)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1
InChIKey: NYLYLOYOHYFBQC-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 508.41, ALogP 4.33, HBA 7, HBD 0, PSA 79.52, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCN4CCN(CC)CC4)c(Cl)c3)ncc2Cl)c1
InChIKey: MNUZXSBABPJWOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant N-terminal GST-tagged human JAK3 (781 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly(4:1 Glu,Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 570.53, ALogP 5.8, HBA 8, HBD 3, PSA 94.65, QED 0.19
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN3CCCC3)cn2)c1
InChIKey: HRUSUMNASSGDCN-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 286.34, ALogP 1.74, HBA 5, HBD 1, PSA 71.25, QED 0.91
Compound (SMILES): COc1cc2oc(C(=O)NCCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC
InChIKey: HTHMAPYWBARTFD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 464.56, ALogP 4.23, HBA 6, HBD 1, PSA 81.01, QED 0.48
Compound (SMILES): CCN1C(=O)C(=NNC(=O)c2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: RNSCGLDWKZEQIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 372.41, ALogP 0.83, HBA 5, HBD 2, PSA 121.93, QED 0.77
Compound (SMILES): S=C(Nc1ccccc1)N1N=C(c2ccc(OCc3ccccc3)cc2)CC1c1ccc2c(c1)OCCO2
InChIKey: FSKKFHWSKOYZAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human full length GST-tagged wild type BRAF expressed in baculovirus expression system using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 521.64, ALogP 6.58, HBA 5, HBD 1, PSA 55.32, QED 0.29
Compound (SMILES): CCCNC(=O)NCC1CCc2ccc3ccc(OC)cc3c21
InChIKey: FJZLFDXDGHUWEY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 312.41, ALogP 3.59, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): N#CC1(c2cc(Nc3nc(NC4CCC(F)(F)CC4)nc(-c4cccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: QZGNGXVVYKMASD-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 516.48, ALogP 5.64, HBA 8, HBD 2, PSA 112.3, QED 0.41
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: CHOZUANHGJPGBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 419.55, ALogP 4.1, HBA 5, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): CCNC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: YZLJOUGQVATWNN-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 348.41, ALogP 2.47, HBA 6, HBD 2, PSA 84.73, QED 0.76
Compound (SMILES): O=C1CCc2cc(C(O)CCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3
InChIKey: XAWSBCLNNJQTCA-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 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 463.55, ALogP 4.5, HBA 5, HBD 1, PSA 69.81, QED 0.58
Compound (SMILES): O=c1cc(C(F)(F)F)nc2sc(-c3cccc(C(F)(F)F)c3)nn12
InChIKey: FONGRVJAXDBMGV-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 365.26, ALogP 3.86, HBA 5, HBD 0, PSA 47.26, QED 0.62
Compound (SMILES): Oc1ccc(-c2n[nH]cc2-c2ccc(F)c(Cl)c2)c(O)c1O
InChIKey: OBVOASPQYAHMEY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of wild type PI3Kalpha (unknown origin) after 40 mins by kinase-Glo reagent based luminescence assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 320.71, ALogP 3.65, HBA 4, HBD 4, PSA 89.37, QED 0.54
Compound (SMILES): COCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(N4CCCS4(=O)=O)cn23)CC1
InChIKey: JYYGNRAVRKOYRY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 518.04, ALogP 2.49, HBA 7, HBD 0, PSA 87.46, QED 0.5
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCOCCn3cc(CCCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12
InChIKey: XZTZKZMMCGMGPL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 713.79, ALogP 7.34, HBA 11, HBD 0, PSA 128.05, QED 0.08
Compound (SMILES): CCC[C@@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: PGXKVCTXUZHTHO-NQHRYMMQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 490.7, ALogP 4.92, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): Cc1cc(-c2nccc3c(Nc4ccc(F)cc4)c(N)oc23)ccn1
InChIKey: XRBZXOVKGDHOCS-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 334.35, ALogP 4.66, HBA 5, HBD 2, PSA 76.97, QED 0.57
Compound (SMILES): N#CC1(c2cc(Nc3nc(N[C@@H]4CCC(F)(F)C4)nc(-c4cncc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: XGRJPWINIPKAGC-CYBMUJFWSA-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 503.44, ALogP 4.64, HBA 9, HBD 2, PSA 125.19, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CNC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NC(CC(N)=O)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: WIWSXXMRBOHJHR-WOARLTOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Agonist activity at human VIPR1 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 0.1952 nM (pChEMBL 9.710000038146973)
Descriptors: MW 3778.34
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3cccc(Cl)c3)cc2)n(CCCC)c1=O
InChIKey: KVXWWDUUFUYFRS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 621.18, ALogP 4.76, HBA 9, HBD 1, PSA 103.39, QED 0.22
Compound (SMILES): Cn1cnc(-c2cc(-c3nn[nH]c3Cl)ccn2)c1-c1ccc(F)cc1OCC1CC1
InChIKey: FQSAHNHNKGGKPW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.87, ALogP 4.52, HBA 6, HBD 1, PSA 81.51, QED 0.49
Compound (SMILES): COc1ccc(-n2c(C(=O)c3sc(N4CCOCC4)nc3-c3ccccc3)cnc2N)cc1
InChIKey: CRJQNYPROIFIHR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human A3 receptor expressed in CHO cell membranes
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 461.55, ALogP 3.65, HBA 9, HBD 1, PSA 95.5, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: DTFVPQNGVWFJGD-USMCVJNGSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Agonist activity at human VIPR1 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 9.088 nM (pChEMBL 8.039999961853027)
Descriptors: MW 3647.2
Compound (SMILES): C#Cc1ccc(Nc2c(N)oc3cnccc23)cc1
InChIKey: BLHNAACUGMUUAG-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 249.27, ALogP 3.13, HBA 4, HBD 2, PSA 64.08, QED 0.68
Compound (SMILES): O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc(Br)cc2)nn1
InChIKey: WYYVDKJEJNNIGE-HXUWFJFHSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of recombinant human ABHD6 expressed in HEK293 cells by AmplifuTM red dye based fluorescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 453.34, ALogP 4.52, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): O=c1cc(Sc2cccc3ccccc23)[nH]c(=O)n1O
InChIKey: PZCHTGMFZMPABI-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 286.31, ALogP 2.08, HBA 5, HBD 2, PSA 75.09, QED 0.56
Compound (SMILES): Cc1cc(-c2nc(F)cc3c(Nc4ccc(F)cc4)c(N)oc23)ccn1
InChIKey: ZKCBJMHZNBWPJL-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 352.34, ALogP 4.8, HBA 5, HBD 2, PSA 76.97, QED 0.52
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1ccc(Br)cc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DLPKFLGDHWMYLD-FKWFRFQNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells after 3 mins by cAMP assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 681.63, ALogP 2.86, HBA 5, HBD 5, PSA 166.49, QED 0.18
Compound (SMILES): N#CN[C@H]1C[C@@H](O)c2ccc(-c3ncnc4[nH]ccc34)cc21
InChIKey: OSNRNYVOCOFEIX-UONOGXRCSA-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 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 291.31, ALogP 2.17, HBA 5, HBD 3, PSA 97.62, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)c1cc(Br)ccc1O
InChIKey: RIFLOVCLRMLWFW-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 292.13, ALogP 3.41, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): CCN(CC)C(=O)Nc1ccc2cc[nH]c2c1
InChIKey: PJCMQTBTSAJLQN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate preincubated for 10 mins followed by substrate addition at 10 secs intervals measured after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.3, ALogP 3.04, HBA 1, HBD 2, PSA 48.13, QED 0.84
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3n[nH]c(=O)n3C)CC2)nc2ccsc12
InChIKey: NTSXHAFEAVEPHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase infected in human MT4 cells assessed as protection against virus-induced cytotoxicity by MTT assay
Measurement: EC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 490.59, ALogP 3.47, HBA 10, HBD 2, PSA 124.75, QED 0.42
Compound (SMILES): FC1(F)CC(CNc2nc(NCC3CC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: OSLHWFZOOADJCB-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 464.39, ALogP 4.87, HBA 6, HBD 2, PSA 75.62, QED 0.57
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(OCC(=O)NCCCCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)cc2)c2nc(-c3ccco3)nn12
InChIKey: HBQGBAGFDWWJPZ-QGOAFFKASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Mus musculus
UniProt: Q60613
Assay: Displacement of [3H]ZM241385 from recombinant mouse adenosine receptor A2A expressed in HEK293 cell membranes after 1 hr by FACS analysis
Measurement: Ki = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1048.99
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCN(Cc4ccccc4)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: UWVLIFBOSBPFON-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 519.52, ALogP 5.24, HBA 7, HBD 2, PSA 78.86, QED 0.41
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[Se][Se]C[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: PDAPSPXIBPNITO-FRPRKMAFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]OH-Phpa-LVA from human V1A receptor expressed in CHO cells after 4 hrs by gamma counter analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1178.04
Compound (SMILES): CC(=O)c1ccc2c(c1)CC[C@H]1[C@@](CO)(C(=O)O)CCC[C@]21C
InChIKey: YCDOWAPNMIAIKV-BHIYHBOVSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK (unknown origin) by mobility shift assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 316.4, ALogP 2.96, HBA 3, HBD 2, PSA 74.6, QED 0.84
Compound (SMILES): O=C1NCc2c1c1c3cc(O)ccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: GXZFDXZCJALHRF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 327.34, ALogP 3.9, HBA 2, HBD 4, PSA 80.91, QED 0.35
Compound (SMILES): Nc1ccc(F)c(-c2nc(Nc3cc(F)cc(F)c3)nc(NC3CCC(F)(F)C3)n2)n1
InChIKey: QJZUODUNLOWRRS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 437.38, ALogP 4.28, HBA 7, HBD 3, PSA 101.64, QED 0.51
Compound (SMILES): Clc1ccccc1Cn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: FEAWGCOCHKJAAI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL11 expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 336.79, ALogP 3.43, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): Cc1ccc(C)n1-c1ncnc2c1cnn2CCN1CCCCC1
InChIKey: GMZKXCQBWRTBDO-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 324.43, ALogP 2.72, HBA 6, HBD 0, PSA 51.77, QED 0.74
Compound (SMILES): O=c1ccc2c(C(CO)NCCCc3ccccc3)ccc(O)c2[nH]1
InChIKey: XNSGTHYOJZXPLX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 338.41, ALogP 2.49, HBA 4, HBD 4, PSA 85.35, QED 0.5
Compound (SMILES): CC1=Nc2ccc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: WSYHYLUWICJSJV-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 471.58, ALogP 5.09, HBA 7, HBD 1, PSA 69.54, QED 0.57
Compound (SMILES): Oc1cc(Cc2cccc(Cl)c2)nn1-c1cc(-c2nnn[nH]2)ccn1
InChIKey: JSYPKKPEICDDPF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in Escherichia coli using H3K36me2-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 353.77, ALogP 2.4, HBA 7, HBD 2, PSA 105.4, QED 0.58
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccnc2)n1)C1CC1
InChIKey: GWYWLYIKFLDUMQ-VXGBXAGGSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 324.43, ALogP 3.35, HBA 6, HBD 2, PSA 75.62, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIKey: ROMKHYLOEFSRJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.33, ALogP 1.59, HBA 6, HBD 4, PSA 164.66, QED 0.37
Compound (SMILES): C=C1CN(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)c2ccccc21
InChIKey: GTLTXEIKQVWSRF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using fluorescently-labeled acetylated histone peptide as substrate by microfluidic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 4.19, HBA 3, HBD 2, PSA 75.43, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: IHGMWGSBUJMKGG-RGEIBVPDSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Agonist activity at human VIPR1 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3591.09
Compound (SMILES): CCN(CC)c1nc(N[C@H](C)C2CC2)nc(-c2cccc(Cl)n2)n1
InChIKey: XYQKRMAHYVIZRA-LLVKDONJSA-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 346.87, ALogP 3.64, HBA 6, HBD 1, PSA 66.83, QED 0.77
Compound (SMILES): Nc1oc2cnccc2c1Nc1cc(F)c(F)cc1F
InChIKey: ZORGHSGBCUOMQX-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 279.22, ALogP 3.57, HBA 4, HBD 2, PSA 64.08, QED 0.7
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4ccc(Cl)c(C#N)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O
InChIKey: KVFQKWRTWGKSCV-AOMKIAJQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 481.94, ALogP 3.2, HBA 7, HBD 2, PSA 109, QED 0.59
Compound (SMILES): O=c1cc(Cc2cccc(-c3cccc(F)c3)c2)[nH]c(=O)n1O
InChIKey: XLPCQRYVIDZCMZ-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 recombinant HIV1 reverse transcriptase polymerase expressed in Escherichia coli JM109 assessed as decrease in extension of 18 nucleotide DNA primer annealed to 100 nucleotide DNA template measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.3, ALogP 2.17, HBA 4, HBD 2, PSA 75.09, QED 0.73
Compound (SMILES): CCOc1ccccc1CNc1nc(C)nc2[nH]cc(-c3ccnc(N)c3)c12
InChIKey: JCJWCXBSDFGDSJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full-length N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in baculovirus expression system using MBP as substrate after 40 mins by TR-FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 374.45, ALogP 3.92, HBA 6, HBD 3, PSA 101.74, QED 0.47
Compound (SMILES): FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-c3ccnc(C(F)(F)F)n3)n2)C1
InChIKey: YXRZGIVPZUGDBI-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 437.32, ALogP 3.77, HBA 7, HBD 2, PSA 88.51, QED 0.69
Compound (SMILES): OCc1ccc2c(c1)CCC(NCCCc1ccccc1)CC2
InChIKey: CIDKPZKESLVWGD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membranes incubated for 120 mins measured for 5 mins by scintillation counting method
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 309.45, ALogP 3.65, HBA 2, HBD 2, PSA 32.26, QED 0.63
Compound (SMILES): Cc1ccc(/C=C/c2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1
InChIKey: FBYATYKNYYAWRX-DHZHZOJOSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 634.78, ALogP 6.56, HBA 8, HBD 2, PSA 128.17, QED 0.18
Compound (SMILES): Cc1cccc(C(=O)n2nc(C)c(Cl)c2C)c1
InChIKey: LEXOESGVGRGFHO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 248.71, ALogP 3.15, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): CN1CCN(CCCCOc2ccc(/C=C3\COc4ccccc4C3=O)cc2)CC1
InChIKey: LUNYJFWBAJQUHT-DYTRJAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 406.53, ALogP 3.75, HBA 5, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): Nc1cc(-c2cncnc2)c[nH]c1=O
InChIKey: VJSLJXHTFBDLGG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of full length N-terminal His-tagged Aurora A (unknown origin) using fluorescence-labeled FL-Peptide 21 as substrate after 60 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 89600 nM (pChEMBL 4.050000190734863)
Descriptors: MW 188.19, ALogP 0.41, HBA 4, HBD 2, PSA 84.66, QED 0.68
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnccn23)CC1
InChIKey: SQWWGQPVTCZADZ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.3, ALogP 3.37, HBA 5, HBD 0, PSA 53.74, QED 0.67
Compound (SMILES): N#Cc1cc(F)cc(C(=O)N2CCN([C@@H](C(=O)NCc3ccccc3)c3ccccc3)CC2)c1
InChIKey: IAQGUWPCVZBXRG-RUZDIDTESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress 7000A electrophysiology method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 456.52, ALogP 3.51, HBA 4, HBD 1, PSA 76.44, QED 0.62
Compound (SMILES): CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: WALPSENJUDWNLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 468.98, ALogP 4.86, HBA 6, HBD 0, PSA 62.99, QED 0.28
Compound (SMILES): CNc1cc(Nc2ccccc2OC)nn2c(C(=O)NCC(C)(C)CO)cnc12
InChIKey: FARZYPSJFSQFEW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IL23-stimulated human Kit225 T cells by luciferase reporter assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 398.47, ALogP 2.27, HBA 8, HBD 4, PSA 112.81, QED 0.46
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1
InChIKey: HHVOOJDLCVOLKI-VWLOTQADSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as reduction in menthol-induced calcium flux incubated for 60 mins by Fluo-4 NW-dye based fluorimetric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 398.51, ALogP 4.95, HBA 3, HBD 1, PSA 45.33, QED 0.43
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3ccc(NC4CCNCC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: XJVMKCJCQDTBQW-IGKWTDBASA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 476.67, ALogP 5.34, HBA 7, HBD 4, PSA 87.03, QED 0.35
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2cccc(-c3ccccc3)c2)[C@H]1c1ccccc1
InChIKey: XOVIKOIHKPQVRK-LJWNLINESA-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 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 448.52, ALogP 6.16, HBA 3, HBD 1, PSA 63.6, QED 0.28
Compound (SMILES): CC(C)CCc1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: PTJMIMUODVJDSY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human IKKepsilon (1 to 655 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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 326.35, ALogP 3.21, HBA 5, HBD 2, PSA 106.42, QED 0.71
Compound (SMILES): COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1cc(F)cc(F)c1
InChIKey: ACSAZDYAONWBPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MCF7 cells assessed as reduction in AKT phosphorylation after 4 hrs by ADP-Glo assay
Measurement: IC50 = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 444.42, ALogP 2.84, HBA 7, HBD 1, PSA 102.66, QED 0.51
Compound (SMILES): CNc1ncc(C(=O)OCc2ccccc2OC)c2nc(-c3ccco3)nn12
InChIKey: DBJYLWNPILKULG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 379.38, ALogP 2.79, HBA 9, HBD 1, PSA 103.78, QED 0.51
Compound (SMILES): O=C1CC2(CCCCC2)CC(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: PXKZVZDZXRGYJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 453.65, ALogP 4.9, HBA 5, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): COc1cc2c(N3CCN(C(=O)c4ccccc4)CC3)nc(N(C)C)nc2cc1OCc1ccccc1
InChIKey: APYDDDXODKJSMO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as reduction in CL264-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 497.6, ALogP 4.25, HBA 7, HBD 0, PSA 71.03, QED 0.38
Compound (SMILES): Cc1nccc2c(Nc3cccc(C(F)(F)F)c3)c(N)oc12
InChIKey: NKTMHBFZOBKSAM-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 307.27, ALogP 4.48, HBA 4, HBD 2, PSA 64.08, QED 0.73
Compound (SMILES): CC(=O)n1nc(N)c(Br)c1C
InChIKey: IXPQUUJMWOHORU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.05, ALogP 1.2, HBA 4, HBD 1, PSA 60.91, QED 0.71
Compound (SMILES): Cc1cc(C#Cc2cccnc2)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: BWZUOTDAUMNOSE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y188C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured 5 days post infection by MTT assay
Measurement: EC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 417.47, ALogP 5.3, HBA 6, HBD 1, PSA 83.72, QED 0.45
Compound (SMILES): Cc1cc(OCCCN2CCN(c3ccncc3)CC2)c2c(C)cc(=O)oc2c1
InChIKey: LOXXOFIKTFNJEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.49, ALogP 3.4, HBA 6, HBD 0, PSA 58.81, QED 0.47
Compound (SMILES): O=C(c1ccc(-c2ccccc2O)s1)c1cc(F)c(F)c(O)c1F
InChIKey: SZLCWHOWZSWPCT-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 350.32, ALogP 4.47, HBA 4, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): Cc1cccc(Nc2c(N)oc3cnccc23)c1
InChIKey: OJCNUPBJLOERRL-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 239.28, ALogP 3.46, HBA 4, HBD 2, PSA 64.08, QED 0.72
Compound (SMILES): Cl.Nc1sc2ccccc2c1Sc1cccc(Cl)c1
InChIKey: LFLHLXYADRGWRH-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 291.83, ALogP 5.29, HBA 3, HBD 1, PSA 26.02, QED 0.69
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2[C@@H]3CC[C@H]2C[C@@H](N)C3)cn1
InChIKey: WGQVVXSEZNKYIF-MUJYYYPQSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB (1 to 220 residues) expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 568.63, ALogP 5.43, HBA 8, HBD 3, PSA 121.95, QED 0.29
Compound (SMILES): CCCC(C)Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: PETSAMLQOBIHSS-PIJUOVFKSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.45, ALogP 4.76, HBA 6, HBD 2, PSA 75.62, QED 0.67