lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn2cc(CNC(=O)N(C)C3CCN(C)CC3)nc2s1
InChIKey: DMWHDGSSTIHTIC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as induction of intracellular calcium release after 15 mins by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.45, ALogP 1.94, HBA 5, HBD 1, PSA 52.88, QED 0.94
Compound (SMILES): O=C1CN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccn4)cn23)CCN1
InChIKey: HPQMVBXYKXFHGT-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 417.9, ALogP 3.65, HBA 5, HBD 1, PSA 62.53, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(C(=O)/C=C/c3c(F)cccc3F)cc2)cc1OC
InChIKey: MDYLOLPSQLFUCF-VAWYXSNFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as potentiation of SN-38-induced cytotoxicity measured after 72 hrs by MTT assay
Measurement: EC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 453.44, ALogP 4.9, HBA 5, HBD 1, PSA 73.86, QED 0.37
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccn(COCc3ccccc3)c12
InChIKey: WTPLVPRRVXHPML-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus-induced cytotoxicity by MTT assay
Measurement: EC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 651.79, ALogP 5.61, HBA 10, HBD 2, PSA 148.39, QED 0.19
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)nc(N)c2nc(CN4CCCC4=O)[nH]c23)c1
InChIKey: VQPCAOBWMBFDSL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin) expressed in HEK-Blue cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.44, ALogP 3.79, HBA 4, HBD 2, PSA 87.9, QED 0.57
Compound (SMILES): Clc1ccccc1Cn1cnc(-c2cc(-c3cn[nH]n3)ccn2)c1Br
InChIKey: FBNBVIIMXLLIEO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 415.68, ALogP 4.19, HBA 5, HBD 1, PSA 72.28, QED 0.54
Compound (SMILES): CCCN1C(=O)C(=NNC(=O)c2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: RUDSFNURZISDCP-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 = 244.7 nM (pChEMBL 6.610000133514404)
Descriptors: MW 386.43, ALogP 1.22, HBA 5, HBD 2, PSA 121.93, QED 0.75
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: LEFDHTPNDGQXKD-DTJMNSTISA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 749.87, ALogP 4.24, HBA 8, HBD 6, PSA 184.19, QED 0.1
Compound (SMILES): CC(=O)c1ccc(OCc2ccccn2)c(-c2ccc3c(c2)CNC3)c1
InChIKey: NLUNGLDSYCZLSZ-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.41, ALogP 4.13, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): CCNC(=O)NCC1CCc2ccc3ccc(OC)cc3c21
InChIKey: JCPYDFOYATXTFR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 298.39, ALogP 3.2, HBA 2, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: QZUADMFOBRQYDP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 315.35, ALogP 1.63, HBA 4, HBD 2, PSA 87.63, QED 0.84
Compound (SMILES): CC(=O)O[C@@H]1[C@@H]2C[C@H]([C@@H]1OC(C)=O)[C@H]1C(=O)N(CCCCN3CCN(c4cccc5sccc45)CC3)C(=O)[C@@H]21
InChIKey: FKVUODCCSPECOT-OUMHMPNFSA-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 553.68, ALogP 2.92, HBA 9, HBD 0, PSA 96.46, QED 0.28
Compound (SMILES): O=C1CCc2cc(C(O)CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3
InChIKey: HRYKMSOBBFZAAT-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.58, ALogP 4.89, HBA 5, HBD 1, PSA 69.81, QED 0.49
Compound (SMILES): Nc1cc(CO)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: QYBWOHMOJMFAMP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to recombinant N-terminal His6-tagged P110alpha catalytic domain (unknown origin) after 1 hr by TR-FRET displacement assay
Measurement: Ki = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 373.42, ALogP -0.32, HBA 10, HBD 2, PSA 122.75, QED 0.74
Compound (SMILES): COc1cc2c(N3CCN(C(=O)c4ccc(CN)cc4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIKey: DCKUHRALBRAHKD-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 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 547.7, ALogP 2.99, HBA 9, HBD 1, PSA 100.29, QED 0.38
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCc3ccccc3F)cn2)c1
InChIKey: SSRPMNPULVBKPU-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 311.32, ALogP 3.03, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1
InChIKey: IOWJSVZMMFDKHI-NLRVBDNBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 2792.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 463.56, ALogP 2.74, HBA 6, HBD 2, PSA 108.1, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)NC2CCCC2)c1
InChIKey: PFWRNMLAEJHPAG-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 299.35, ALogP 1.1, HBA 4, HBD 4, PSA 121.52, QED 0.62
Compound (SMILES): CSc1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1ccc(Cl)cc1
InChIKey: YCHBUVVJQCOLGX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using STK S2 as substrate after 40 mins by HTRF assay
Measurement: IC50 = 182.8 nM (pChEMBL 6.739999771118164)
Descriptors: MW 356.84, ALogP 4.11, HBA 6, HBD 2, PSA 78.85, QED 0.42
Compound (SMILES): CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1n1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nn1
InChIKey: KGBAMSWVZCOZAM-YVAGMXFSSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed in HEK293T cells assessed as inhibition of GnRH-induced calcium mobilization preincubated for 15 mins followed by agonist addition by FLIPR assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 618.74, ALogP 1.56, HBA 11, HBD 5, PSA 164.89, QED 0.21
Compound (SMILES): C#CCn1c(=O)n(Cc2cnc(C)s2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: ZTRGGZMUZCZXTL-UHFFFAOYSA-N
Target: ADP-ribosylhydrolase ARH3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NX46
Assay: ARH3 Assay: ARH3 In vitro selectivity assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length ARH3 (Enzo Life Sciences: ALX-201-292), used at a final reaction concentration of 17.5 nM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 30 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.54, ALogP 1.44, HBA 8, HBD 1, PSA 103.06, QED 0.58
Compound (SMILES): CN(C)c1nc(NC(=O)c2ccccc2)sc1C(=O)c1cnc(N)n1-c1ccc(C(F)(F)F)cc1
InChIKey: KAUFQDLVWJHTBZ-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 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 500.51, ALogP 4.48, HBA 8, HBD 2, PSA 106.14, QED 0.38
Compound (SMILES): O=c1cc(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)[nH]c(=O)n1O
InChIKey: YPGYNOUVKUGZIK-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 362.31, ALogP 3.05, HBA 4, HBD 2, PSA 75.09, QED 0.7
Compound (SMILES): CC(c1ccccc1Cl)n1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1
InChIKey: VSPJHNXAOMARQG-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 351.8, ALogP 3.39, HBA 6, HBD 1, PSA 85.17, QED 0.61
Compound (SMILES): Fc1ccc(-c2c(-c3cc(-c4nn[nH]n4)ccn3)ncn2Cc2cccc(Cl)c2)c(OCC2CC2)c1
InChIKey: FRGDERRCLFFNOX-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 501.95, ALogP 5.42, HBA 7, HBD 1, PSA 94.4, QED 0.3
Compound (SMILES): Cc1nnsc1Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O
InChIKey: YAQFWXPTKPAQOO-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 421.5, ALogP 0.74, HBA 9, HBD 1, PSA 115.95, QED 0.65
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)c3)ccc12
InChIKey: XIQQPHOWVZOQQP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 495.58, ALogP 4.39, HBA 6, HBD 2, PSA 86.8, QED 0.41
Compound (SMILES): C[C@@]1(NC#N)CCc2ccc(-c3ncnc4[nH]ccc34)cc21
InChIKey: PTCVBQDKOCSZKC-QGZVFWFLSA-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 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 289.34, ALogP 2.86, HBA 4, HBD 2, PSA 77.39, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: HKQYGGIGUCREKY-ASQIGDHWSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 3767.15
Compound (SMILES): O=c1cc(-c2ccc(OCCCc3cn(CCOCCOc4ccc(-c5cc(=O)c6ccccc6o5)cc4)nn3)cc2)oc2ccccc12
InChIKey: IXXXMEHKVQSRGJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 655.71, ALogP 6.93, HBA 10, HBD 0, PSA 118.82, QED 0.11
Compound (SMILES): COc1cccc2c(=O)cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)[nH]c12
InChIKey: FBFKJAVMNOHJDT-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 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 419.53, ALogP 3.57, HBA 4, HBD 2, PSA 74.43, QED 0.61
Compound (SMILES): CCOC(=O)c1c(-c2cccc(Cl)c2)oc2c1cc(O)c1ccccc12
InChIKey: ZRPPBBLDNSMLAM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 366.8, ALogP 5.79, HBA 4, HBD 1, PSA 59.67, QED 0.47
Compound (SMILES): Oc1ccc(-c2ccc(-c3ccc(OCCN4CCCCC4)cc3F)[se]2)c(F)c1
InChIKey: YSGUTDZYIQNBHG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in HEK293T cells assessed as inhibition of 17beta-estradiol stimulated transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1945 nM (pChEMBL 5.710000038146973)
Descriptors: MW 462.4
Compound (SMILES): Clc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2CN2CCOCC2)cc1
InChIKey: DBYWOMHWFMFICL-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GluT3 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 438.36, ALogP 5.81, HBA 4, HBD 0, PSA 29.77, QED 0.4
Compound (SMILES): COc1ccc(C(=O)c2nc(Nc3cc(C)[nH]n3)c3ccc(Cl)cc3n2)cc1
InChIKey: QGNHUACWVGGQBU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 393.83, ALogP 4.3, HBA 6, HBD 2, PSA 92.79, QED 0.49
Compound (SMILES): Cc1cccc(N2CCN(CCCC(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)c1C
InChIKey: HZPIGJFPWFUMPP-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 = 169.2 nM (pChEMBL 6.769999980926514)
Descriptors: MW 445.61, ALogP 4.31, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): COc1ccccc1-n1nc(C2CCOC(C)(C)C2)cc1-c1ccc(Cl)cc1
InChIKey: XMKRVNRJAVNDMO-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of high frequency stimulation-induced Cav2.2 (unknown origin) expressed in HEK293 cells at -80 mV holding membrane potential by automated patch clamp assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 396.92, ALogP 5.87, HBA 4, HBD 0, PSA 36.28, QED 0.55
Compound (SMILES): NCCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: PHSHRFOMSHESBP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from recombinant human adenosine receptor A2A expressed in HEK293 cell membranes after 1 hr by FACS analysis
Measurement: Ki = 9.29 nM (pChEMBL 8.029999732971191)
Descriptors: MW 489.54, ALogP 1.79, HBA 11, HBD 3, PSA 164.41, QED 0.23
Compound (SMILES): COC(=O)Nc1oc2cnccc2c1N(C(=O)OC)c1ccc(F)c(Cl)c1
InChIKey: AZYAPGWYWIPFQP-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 393.76, ALogP 4.7, HBA 6, HBD 1, PSA 93.9, QED 0.69
Compound (SMILES): Cc1cc(O)c([C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/CC(=O)NC(C)(C)C(N)=O)cc1
InChIKey: MANYSOPULVTPBY-RAGMMEQRSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-methyl-alpha-D-glucopyranoside uptake after 30 mins by microbeta counting method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 544.67, ALogP 1.31, HBA 8, HBD 7, PSA 173.34, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: QJELEHZZMWAPEB-HZKNJPMESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 4137.59
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OCCCN4CCOCC4)c3)ncc2F)c1
InChIKey: HZHXWNZMDKOTKH-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 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 522.58, ALogP 4.34, HBA 9, HBD 3, PSA 109.87, QED 0.24
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-c2cccc(Cl)n2)n1)C1CC1
InChIKey: YPMMASFCPXGGFB-CYBMUJFWSA-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 432.92, ALogP 4.49, HBA 8, HBD 2, PSA 112.3, QED 0.52
Compound (SMILES): Cc1ccc2oc(-c3ccccc3)cc2c1
InChIKey: KUGAFGBCCTXEHT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 15 mins followed by substrate addition and measured over 15 mins by Amplex red reagent based fluorimetric assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 208.26, ALogP 4.41, HBA 1, HBD 0, PSA 13.14, QED 0.58
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C1CCC(F)(F)CC1
InChIKey: LWGFCPSEYJLPLN-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 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 406.48, ALogP 3.47, HBA 6, HBD 1, PSA 75.94, QED 0.82
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)NCCc2ccccc2)c(O)c([N+](=O)[O-])c1
InChIKey: LUEKHRJJNZEFMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 380.38, ALogP 1.31, HBA 6, HBD 4, PSA 164.66, QED 0.33
Compound (SMILES): O=C(O)CCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(O)c1
InChIKey: VPLHZDTZCQEORG-FQEVSTJZSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 desuccinylase activity (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 502.59, ALogP 2.73, HBA 6, HBD 6, PSA 149.02, QED 0.18
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c(O)c([N+](=O)[O-])c1
InChIKey: QAQNAMKVJZAGRL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.33, ALogP 2.61, HBA 6, HBD 4, PSA 164.66, QED 0.34
Compound (SMILES): CCOC(=O)COc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12
InChIKey: HGLRGRJMMRGBOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 696.58, ALogP 7.39, HBA 7, HBD 1, PSA 97.83, QED 0.14
Compound (SMILES): Clc1cc(-c2nnn[nH]2)ccc1-c1ccc(-n2ccnc2)cc1
InChIKey: BQLUXQRYHTVVRM-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Mus musculus
UniProt: P28474
Assay: Inhibition of mouse GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 322.76, ALogP 3.37, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N(CCCNC(=N)N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: HDMYWOFPPZYXAR-IIQVFVSRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 4050.51
Compound (SMILES): N[C@H]1CCCCNc2nc(ncc2C(=O)NCc2ccc(F)cc2)NCCCCCCNC1=O
InChIKey: ONIHBIZGUJZDHG-FQEVSTJZSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 471.58, ALogP 2.56, HBA 7, HBD 5, PSA 134.06, QED 0.46
Compound (SMILES): O=C(O)c1ccnc(-n2nc(Cc3ccc(Cl)cc3)cc2O)c1
InChIKey: XJLXJKCXWBHULD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.74, ALogP 2.92, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(C2(CO)CC2)cc1
InChIKey: VKYGALNDGSAUBY-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 349.39, ALogP 2.87, HBA 5, HBD 2, PSA 88.24, QED 0.74
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccccc2C)n1
InChIKey: VFJINESDGVRQDM-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 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 214.27, ALogP 2.5, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOCCOc5ccc(-c6cc(=O)c7cc(F)ccc7o6)cc5)nn4)cc3)cc(=O)c2c1
InChIKey: KOBSJVQYIPHWHX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 745.8, ALogP 7.79, HBA 11, HBD 0, PSA 128.05, QED 0.08
Compound (SMILES): COc1cc(Nc2c(N)oc3cnccc23)ccc1Cl
InChIKey: MNPYSHVKSJTYCM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 289.72, ALogP 3.82, HBA 5, HBD 2, PSA 73.31, QED 0.77
Compound (SMILES): S=C(Nc1ccccc1)N1N=C(c2ccc(Br)cc2)CC1c1ccc2c(c1)OCCO2
InChIKey: FEKDQGUIXNYCRI-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 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 494.41, ALogP 5.77, HBA 4, HBD 1, PSA 46.09, QED 0.47
Compound (SMILES): CCS(=O)(=O)Nc1ccc(OC)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c1
InChIKey: JTYCVFPHELBGDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant full length human ASK1 expressed in HEK293/AP1-Luc cells assessed as reduction in p38 phosphorylation after 18 hrs by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 444.52, ALogP 2.94, HBA 8, HBD 2, PSA 128.1, QED 0.55
Compound (SMILES): CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCN1CCN(c2ccncc2)CC1
InChIKey: LKZQKRPHNDZEKJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.52, ALogP 3.6, HBA 7, HBD 0, PSA 75.88, QED 0.32
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: PIQNEWBTQVIGDP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate assessed as reduction in 5-LO product formation preincubated for 15 mins followed by substrate addition measured after 10 mins in presence of Ca2+ ionophore A23187 by HPLC analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 443.52, ALogP 5.45, HBA 3, HBD 1, PSA 74.68, QED 0.41
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(COCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)cc(=O)c2c1
InChIKey: NKKCUJKQWUCAKD-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 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 729.79, ALogP 6.84, HBA 12, HBD 0, PSA 137.28, QED 0.09
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2ccc(-c3ccccc3)cc2)[C@H]1c1ccccc1
InChIKey: AIMUYVFFIALOTH-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 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.52, ALogP 6.16, HBA 3, HBD 1, PSA 63.6, QED 0.28
Compound (SMILES): CC(=O)c1ccc(OCc2ccccn2)c(-c2ccccc2C)c1
InChIKey: IRRZDONGTFAJSF-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.39, ALogP 4.84, HBA 3, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN3Cc4ccccc4C3)cn2)c1
InChIKey: HCQJMYQADHVXJR-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 334.38, ALogP 2.66, HBA 5, HBD 1, PSA 71.25, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCN1C/C(=N\NC(=S)N(C)C)c3ccccc31)CC2
InChIKey: LOWGUFRIBOARHL-HPNDGRJYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes in presence of (+)-pentazocine by radioligand binding assay
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 481.67, ALogP 3.5, HBA 6, HBD 1, PSA 52.57, QED 0.35
Compound (SMILES): CC(C)Cc1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: DGVDZGOAEAJWPC-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 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 312.33, ALogP 2.82, HBA 5, HBD 2, PSA 106.42, QED 0.72
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(-c2ccc(F)cc2)n1
InChIKey: AXFYBBGWHLPAAZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 401.8, ALogP 5.76, HBA 5, HBD 2, PSA 73.31, QED 0.45
Compound (SMILES): CC(CC#N)Nc1nc(Nc2ccnc(C(C)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: KFKFZAMDAKZTOH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 464.4, ALogP 4.92, HBA 8, HBD 2, PSA 112.3, QED 0.47
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: QTNDXEZBEFRYER-RNFRBKRXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant in human TS603 cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 448.29, ALogP 4.68, HBA 6, HBD 2, PSA 75.62, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NN=C2C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc1
InChIKey: QAJWLTVBBCBIDA-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 = 784.1 nM (pChEMBL 6.110000133514404)
Descriptors: MW 452.47, ALogP 2.15, HBA 5, HBD 2, PSA 121.93, QED 0.58
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2ncc(C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: POKBBAAURWHIIV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant (696 to end residues) using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 525.66, ALogP 4.97, HBA 8, HBD 2, PSA 87.55, QED 0.22
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(N4CCCS4(=O)=O)cn23)CC1
InChIKey: MDSQCKBWOIQCCP-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 488.01, ALogP 2.86, HBA 6, HBD 0, PSA 78.23, QED 0.57
Compound (SMILES): Cc1cc(OCCCN2CCN(c3ccccc3C#N)CC2)c2c(C)cc(=O)oc2c1
InChIKey: SVNQMUPMINPMGG-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.51, ALogP 3.87, HBA 6, HBD 0, PSA 69.71, QED 0.45
Compound (SMILES): CC(O)[C@@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: KYPGRKXNTMUUDH-ZTOUSHPOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 636.71, ALogP 2.78, HBA 7, HBD 6, PSA 166.09, QED 0.13
Compound (SMILES): O=S(=O)(Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12)C1CC1
InChIKey: FPERPEQIXLOVIK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of inactivated state of recombinant human NaV1.5 expressed in HEK293 cell membranes coexpressing Nav beta1 subunit assessed as decrease in sodium current amplitude at -60 mV holding potential by PX automated voltage clamp method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.59, ALogP 4.11, HBA 6, HBD 1, PSA 85.59, QED 0.7
Compound (SMILES): Oc1ccc(C2=NN(c3cccc(Cl)c3)C(c3cccc(Cl)c3)C2)cc1
InChIKey: PYVVBCSYAJFJOP-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant GST-fused PKCzeta Val297Leu mutant (unknown origin) expressed in HEK293 cells using myelin basic protein as substrate measured after 40 mins in presence of [gamma32P]ATP by phosphorimaging analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 383.28, ALogP 6.05, HBA 3, HBD 1, PSA 35.83, QED 0.6
Compound (SMILES): COc1cc2c(=O)n([C@@H]3CCCN(C(=O)CC#N)C3)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: NLGZSRKKPYFWHZ-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 in human SZ4 cells assessed as reduction in IL2-stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL2 stimulation and measured after 15 mins by MSD assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 445.48, ALogP 3.13, HBA 7, HBD 1, PSA 113.24, QED 0.48
Compound (SMILES): Fc1cc(F)cc(Nc2nc(NC3CC(F)(F)C3)nc(-c3cncc(Cl)n3)n2)c1
InChIKey: DJUDMNYUQIPAHU-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 425.78, ALogP 4.21, HBA 7, HBD 2, PSA 88.51, QED 0.59
Compound (SMILES): CC[C@H](Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIKey: ZDHMLADHONAIES-IBGZPJMESA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.41, ALogP 4.52, HBA 5, HBD 2, PSA 94.67, QED 0.56
Compound (SMILES): Nc1oc2cnccc2c1Nc1cccc(-c2ccccc2)c1
InChIKey: BTTBNNDGPJXLBZ-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 301.35, ALogP 4.82, HBA 4, HBD 2, PSA 64.08, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1F)Nc1ncccc1OCc1cccc(Cl)c1
InChIKey: BKUQWPREXBFGIN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to human recombinant CypD extracted from Escherichia coli assessed as dissociation constant by Isothermal titration calorimetry analysis
Measurement: Kd = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.8, ALogP 5.1, HBA 3, HBD 2, PSA 63.25, QED 0.66
Compound (SMILES): COc1ccc(-c2c(C)cccc2OCc2ccccn2)cc1
InChIKey: KGQGQRHIIWSGCY-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.38, ALogP 4.64, HBA 3, HBD 0, PSA 31.35, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: QLVYDVCNTJFFTM-GONAQTSYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 4064.54
Compound (SMILES): COc1ccc2c(c1)CCC2N1CCC(N(C)C(=O)N[C@@H](C)c2ccc(OC)c(Cl)c2Cl)CC1
InChIKey: YTPZDFRLCGSWJS-CISYCMJJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist at recombinant human GHSR1a expressed in HEK293 cells assessed as decrease in IP1 accumulation after 1 hr by IP1-d2-based HTRF assay
Measurement: EC50 = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 506.47, ALogP 5.86, HBA 4, HBD 1, PSA 54.04, QED 0.53