lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1OCCN1CCOCC1
InChIKey: ANZRYSAJGDMCLV-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 540.62, ALogP 4.38, HBA 9, HBD 2, PSA 102.77, QED 0.23
Compound (SMILES): CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C
InChIKey: KHLDVDGEVBRYTL-JABWOZRQSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibition of rat liver ACLY
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 534.61, ALogP 3.09, HBA 9, HBD 3, PSA 157.33, QED 0.13
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2[N+](=O)[O-])[C@H](C(=O)Oc2cccc3ccccc23)[C@H]1c1ccccc1[N+](=O)[O-]
InChIKey: XUZFSEFSJCNZAW-CQJMVLFOSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 512.47, ALogP 5.46, HBA 7, HBD 1, PSA 149.88, QED 0.15
Compound (SMILES): COc1cc2c(cn1)Oc1ccc(NC(=O)c3ccc(Cl)cn3)cc1[C@@]21COC(N)=N1
InChIKey: AVEZNGUMQADLGB-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorophore/quencher-tagged peptide as substrate pretreated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 437.84, ALogP 3.09, HBA 8, HBD 2, PSA 120.95, QED 0.65
Compound (SMILES): COCCN/C(=C1/N=CN(CCOC)C1=O)c1[nH]c2ccccc2c1Cl
InChIKey: VZEFQYNPSWQZKG-WUKNDPDISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.84, ALogP 2.24, HBA 5, HBD 2, PSA 78.95, QED 0.55
Compound (SMILES): CCc1cccc(-c2nn3c(c2-c2ccnc(Cl)c2)C(C)C(C)(C)C3)n1
InChIKey: RJYLXDOMINULIC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 expressed in Sf9 insect cells using casein as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2745 nM (pChEMBL 5.559999942779541)
Descriptors: MW 366.9, ALogP 5.37, HBA 4, HBD 0, PSA 43.6, QED 0.59
Compound (SMILES): COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@H]1C(=O)Oc1cccc2ccccc12
InChIKey: IAFLZFHYXQXZKM-LJWNLINESA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 482.53, ALogP 5.66, HBA 5, HBD 1, PSA 82.06, QED 0.27
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCc4ccc(F)cc4)n3)c(Cl)cn2)CC1
InChIKey: LAMSOXVNXMIZHG-WGSAOQKQSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.05, ALogP 5.57, HBA 7, HBD 3, PSA 71.1, QED 0.32
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1
InChIKey: ZRINQCBHQPISRG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His6-tagged human GSK-3beta expressed in Baculovirus infected SF9 cells using prephosphorylated-GS2 polypeptide as substrate after 30 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 537.64, ALogP 6.34, HBA 5, HBD 1, PSA 92.55, QED 0.21
Compound (SMILES): Cc1cc(Nc2nc(-c3ccccc3)nc3cc(N4CCC(C(=O)O)CC4)ccc23)n[nH]1
InChIKey: HCNZXJZRFQSKII-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (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 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 428.5, ALogP 4.37, HBA 6, HBD 3, PSA 107.03, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)cc1
InChIKey: IEOPFJZSJRRWFQ-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 7212 nM (pChEMBL 5.139999866485596)
Descriptors: MW 488.56, ALogP 4.69, HBA 5, HBD 1, PSA 71.77, QED 0.39
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Sc3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: UNXXHRRIIASFMJ-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 482.65, ALogP 4.79, HBA 5, HBD 3, PSA 87.66, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C(C)(C)C(C)=N5)n3)nc2)CC1
InChIKey: WPBMZKYEKGWUGB-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 491.59, ALogP 5.08, HBA 7, HBD 1, PSA 69.54, QED 0.52
Compound (SMILES): CNc1ncc(C(=O)NCc2ccc(Cl)cc2)c2nc(-c3ccco3)nn12
InChIKey: KZBHIBZMAGPGET-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 382.81, ALogP 3.01, HBA 7, HBD 2, PSA 97.35, QED 0.55
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(N)cc2)OC(C(=O)O)=C[C@@H]1O
InChIKey: UZCSUOHIFZYFTP-OVJXPFRRSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 409.4, ALogP -2.05, HBA 8, HBD 7, PSA 191.44, QED 0.25
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN3Cc4ccc(Cl)cc4C3)cn2)c1
InChIKey: UYWBZRYCSOAEIC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 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 368.82, ALogP 3.31, HBA 5, HBD 1, PSA 71.25, QED 0.75
Compound (SMILES): CCc1ccc(C2c3[nH]c4ccccc4c3C(=O)CN2c2ncc(-c3ccc(OC)c(OC)c3)cn2)s1
InChIKey: WKEBNSYJGBPIKM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-GMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 510.62, ALogP 6.06, HBA 7, HBD 1, PSA 80.34, QED 0.3
Compound (SMILES): Cc1c(OCCCS(C)(=O)=O)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: KHSXMHYXEDTYDH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 599.62, ALogP 4.28, HBA 9, HBD 2, PSA 140.99, QED 0.19
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(F)c(-c2cccc(C(F)(F)F)c2)cc1OC
InChIKey: GDIYUWJYYJYPJH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 3 mins by electrophysiology assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 565.51, ALogP 5.18, HBA 7, HBD 2, PSA 126.66, QED 0.3
Compound (SMILES): CCn1c(=O)c(C)nc2cc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccc(F)cc3)ccc21
InChIKey: FDOJAYBYRZWSGS-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.53, ALogP 4.65, HBA 6, HBD 1, PSA 81.81, QED 0.38
Compound (SMILES): Cc1ncc(Cc2csc(CNCc3ccccn3)c2C)c(N)n1
InChIKey: OPWCPSAJGMVJSB-UHFFFAOYSA-N
Target: Thiamine transporter ThiT (SINGLE PROTEIN), Lactococcus lactis subsp. cremoris (strain MG1363)
UniProt: A2RI47
Assay: Binding affinity to wild-type Lactococcus lactis MG1363 N-terminal His8-tagged ThiT expressed in Lactococcus lactis NZ9000 incubated for 10 secs measured over 15 secs by fluorescence spectrophotometric method
Measurement: Kd = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 339.47, ALogP 3.01, HBA 6, HBD 2, PSA 76.72, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NC(CC(=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)CC(=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)NC(CCC(N)=O)CC(=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: NUEYLCDHEDXXEV-JHOWLAAKSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VIPR2 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 3.515 nM (pChEMBL 8.449999809265137)
Descriptors: MW 3657.24
Compound (SMILES): CCN(c1nc(Nc2ccc(C#N)cc2)nc(Oc2c(C)cc(C)cc2C)n1)N1CCOCC1
InChIKey: MTVJZWFFKFEKDX-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 cytopathic effect measured 5 days post infection by MTT assay
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 459.55, ALogP 4.28, HBA 9, HBD 1, PSA 99.43, QED 0.55
Compound (SMILES): Cc1nc2ccccc2n1C1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: FQCCTWBSUSLXGI-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.42, ALogP 2.32, HBA 6, HBD 0, PSA 73.66, QED 0.71
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1c1cncc(Cc2ccccc2)n1)C(C)C
InChIKey: WCJCIRTWGHATEO-WTOYTKOKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal His-tagged human recombinant XIAP BIR3 (253 to 347 residues) expressed in Escherichia coli BL21(DE3) Gold by isothermal titration calorimetric analysis
Measurement: Kd = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 423.56, ALogP 2.48, HBA 5, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): N#Cc1ccc2c(Nc3ccccc3Cl)c(N)oc2c1
InChIKey: SGQPFNVVJOUCHZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 283.72, ALogP 4.28, HBA 4, HBD 2, PSA 74.98, QED 0.74
Compound (SMILES): N#Cc1cccc(-c2nn3c(=O)cc(C(F)(F)F)nc3s2)c1
InChIKey: XQYCMUFKDIPMNS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP 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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 322.27, ALogP 2.71, HBA 6, HBD 0, PSA 71.05, QED 0.69
Compound (SMILES): O=C(COc1ccc(F)cc1)N1CCc2cc(S(=O)(=O)Nc3ncns3)ccc21
InChIKey: KFTDFBZIXWQSEU-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 = 1273 nM (pChEMBL 5.889999866485596)
Descriptors: MW 434.47, ALogP 2.45, HBA 7, HBD 1, PSA 101.49, QED 0.64
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(CO)cc3O2)cc1
InChIKey: XDSWKYFHJNPRHZ-HKUYNNGSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.41, ALogP 2.98, HBA 5, HBD 2, PSA 85.22, QED 0.72
Compound (SMILES): COc1cccc(COc2ccnn2-c2cc(C(=O)O)ccn2)c1
InChIKey: KPFPUUAZQKWLBM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 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 325.32, ALogP 2.55, HBA 6, HBD 1, PSA 86.47, QED 0.75
Compound (SMILES): C=CCCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)C(C)C)C(C)C
InChIKey: ZJXWRUNOHLOIPK-KFGODFMUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc-LLVY-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 424.54, ALogP 1.98, HBA 6, HBD 2, PSA 110.8, QED 0.28
Compound (SMILES): O=C(O)c1ccc(N(Cc2cccc(OCc3ccccc3)c2)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: SLFSKRVYUACWFE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 isolated from microsomes of interleukin-1 beta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 513.59, ALogP 7.48, HBA 3, HBD 1, PSA 66.84, QED 0.22
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(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C)CC(C)C
InChIKey: HHJYYMGJLGXEFB-QVJUSLJMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 4064.54
Compound (SMILES): COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccc(-c3ccccc3)cc1)CC2
InChIKey: WLGXAVSOEWKYQS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-Methylspiperone from human dopamine D3 receptor expressed in HEKT cell membranes
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 430.55, ALogP 4.64, HBA 4, HBD 2, PSA 61.8, QED 0.51
Compound (SMILES): COc1cc(C(=O)OCCN2CCC(CO)CC2)c2ccccc2n1
InChIKey: ROTVASYPBVCDCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from 5-HT4R in Dunkin-Hartley guinea pig straitum nuclear membranes after 2 hrs by filter binding method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 344.41, ALogP 2.1, HBA 6, HBD 1, PSA 71.89, QED 0.81
Compound (SMILES): Clc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)c1
InChIKey: ZYGQURAXSRFNHP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.91, ALogP 5.15, HBA 4, HBD 0, PSA 29.77, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(NC3CCCOCC3)n2c1
InChIKey: ULQGVCKWTREQHQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 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 469.39, ALogP 4.66, HBA 6, HBD 2, PSA 84.73, QED 0.57
Compound (SMILES): CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCN1CCOCC1
InChIKey: HQONXBAIXOPITF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 332.41, ALogP 1.14, HBA 7, HBD 1, PSA 85.17, QED 0.9
Compound (SMILES): Cn1c(=O)n(CC#N)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: UXOPYMKNEIOXOS-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 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 348.38, ALogP 0.05, HBA 7, HBD 1, PSA 113.96, QED 0.84
Compound (SMILES): C[C@H](NC(=O)[C@H]1CC(F)(F)CC[C@@H]1c1ccccc1)c1ccccc1
InChIKey: CZZMLALOKXNFIA-IPELMVKDSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 by patch clamp method
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 343.42, ALogP 5.08, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCN(C)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: CWQVHIUQSNQRAR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 539.77, ALogP 3.93, HBA 9, HBD 1, PSA 69.23, QED 0.45
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(Br)n1
InChIKey: JHACGERDUBBFRG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 386.61, ALogP 4.72, HBA 5, HBD 2, PSA 73.31, QED 0.64
Compound (SMILES): CC1(C)O[C@H]2[C@@H](O1)[C@@H](CNCCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O[C@@H]1OC(C)(C)O[C@@H]12
InChIKey: ANOIQFSYCVDWMA-HPLFBIAMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in Swiss Webster mouse cerebral homogenate using acetylthiocholine iodide as substrate preincubated for 10 mins followed substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 567.77, ALogP 5.85, HBA 8, HBD 2, PSA 83.1, QED 0.31
Compound (SMILES): CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(-c4ccnc(F)c4)ncc2O3)c1
InChIKey: PDUFHZBQYWZWIP-MHZLTWQESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorophore/quencher-tagged peptide as substrate pretreated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 463.47, ALogP 4.41, HBA 7, HBD 1, PSA 95.51, QED 0.35
Compound (SMILES): O=C(NCc1ccco1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1
InChIKey: DXPLGRUQCBEFHL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His6-tagged human GSK-3beta expressed in Baculovirus infected SF9 cells using prephosphorylated-GS2 polypeptide as substrate after 30 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 513.58, ALogP 5.89, HBA 6, HBD 1, PSA 105.69, QED 0.24
Compound (SMILES): Cc1cc(C(N)=O)c2nc(-c3cc4c(s3)CNCC4)[nH]c2c1
InChIKey: RMTXPZAKIDWSDV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 312.4, ALogP 2.34, HBA 4, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(OCC4CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: DDYGXBDOMRPDNX-IYARVYRRSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 481.06, ALogP 4.62, HBA 8, HBD 2, PSA 77.53, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N/N=C2/C(=O)N(CC=C(C)C)c3ccccc32)cc1
InChIKey: RDPZQWZSWVLPAA-ZBJSNUHESA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Helicobacter pylori urease after 50 mins by indophenol method
Measurement: IC50 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 363.42, ALogP 3.14, HBA 4, HBD 1, PSA 71, QED 0.66
Compound (SMILES): O=C1CCN(C(=O)c2ccccc2)c2ccc(Oc3ccccc3Br)cc21
InChIKey: IPSJFRWZVRJQEA-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV3 NS5 RdRp using ss-RNA PolyC as template and GTP as substrate assessed as decrease in dsRNA levels after 1 hr by PicoGreen-based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.28, ALogP 5.47, HBA 3, HBD 0, PSA 46.61, QED 0.56
Compound (SMILES): N#Cc1cccc(COc2ccnn2-c2cc(C(=O)O)ccn2)c1
InChIKey: RGXVNVRDWNLFAZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 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 320.31, ALogP 2.42, HBA 6, HBD 1, PSA 101.03, QED 0.77
Compound (SMILES): CC(=O)n1nc(C)c(-c2ccc(Cl)cc2)c1N
InChIKey: LWQJIZFPXZDJKF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 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 249.7, ALogP 2.75, HBA 4, HBD 1, PSA 60.91, QED 0.85
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NN3C(=O)C=CC3=O)ccc2c1
InChIKey: ANQREWKDRHPVLP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by colorimetric based ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 324.34, ALogP 1.91, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): COCc1cc(=O)c(O)c([C@@H](CC(N)=O)c2cc3ccccc3n(CC(C)C)c2=O)o1
InChIKey: BUKHVVBFVFAEGA-INIZCTEOSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MG63 cells assessed as decrease in lactate levels after 4 hrs
Measurement: IC50 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 426.47, ALogP 2.47, HBA 7, HBD 2, PSA 124.76, QED 0.57
Compound (SMILES): CCCCNC(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
InChIKey: AFTJCCVUPUEBEX-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 342.45, ALogP 2.37, HBA 4, HBD 2, PSA 77.15, QED 0.82
Compound (SMILES): CC(C)COc1ccc(-c2cn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)c(F)cc23)cn1
InChIKey: HVSCJBAXISNDCU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells at -60 mV holding potential measured after 600 secs by patch clamp method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 445.52, ALogP 3.64, HBA 6, HBD 1, PSA 90.29, QED 0.6
Compound (SMILES): O=C(O)c1csc(Cl)c1
InChIKey: POVPYUUZOZBLOH-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO using D-serine as substrate after 20 mins in presence of FAD
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 162.6, ALogP 2.1, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CC(CC(=O)O)CC(=O)c1c(CCCc2ccccc2)n(C)c2ccc(Cl)cc12
InChIKey: HBFMKCKQQXJUQO-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 411.93, ALogP 5.69, HBA 3, HBD 1, PSA 59.3, QED 0.46
Compound (SMILES): CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc(O)cc1O
InChIKey: JIMXOYVPKCLRPG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min by Ellman's assay
Measurement: IC50 = 460.4 nM (pChEMBL 6.340000152587891)
Descriptors: MW 437.58, ALogP 2.98, HBA 5, HBD 2, PSA 67.25, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(-c3c(-c4ccnc(F)c4)cnc4[nH]ccc34)cc2)CC1
InChIKey: AJYZYCRPVRWXHJ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) assessed as reduction in YB1 transmembrane phosphorylation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 387.46, ALogP 4.18, HBA 4, HBD 1, PSA 48.05, QED 0.54
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(C(=O)NCCO)cc2)C(=O)N1c1ccccc1C
InChIKey: PIULYJSLXGVFRC-JUPUPRTNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 423.54, ALogP 3.6, HBA 5, HBD 2, PSA 82, QED 0.67
Compound (SMILES): CCCCCCCCCC(=O)CC(=O)N[C@H]1CCO[C@@H]1O
InChIKey: CLIMEHIIZIRVQC-HOCLYGCPSA-N
Target: PhzR (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9RMS5
Assay: Agonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli JLD271 harboring QscR expression plasmid pJN105Q and pPA1897-lacZ transcriptional fusion reporter pSC11-Q measured after 35 mins by Miller-type beta-galactosidase reporter gene assay
Measurement: EC50 = 3455 nM (pChEMBL 5.460000038146973)
Descriptors: MW 299.41, ALogP 2.31, HBA 4, HBD 2, PSA 75.63, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)no2)cc1
InChIKey: LEOLCQBMJPZGMJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 = 13550 nM (pChEMBL 4.869999885559082)
Descriptors: MW 299.35, ALogP 3.41, HBA 4, HBD 0, PSA 60.17, QED 0.74
Compound (SMILES): CC(C)CC(=O)Nc1ccc(CCNC(CO)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: ROMHRMAOWCDPJQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 423.51, ALogP 3.08, HBA 5, HBD 5, PSA 114.45, QED 0.36
Compound (SMILES): Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc(Br)cc2)c2c(N)ncnc21
InChIKey: TYGQBFNVKZVKKI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 463.34, ALogP 3.51, HBA 6, HBD 1, PSA 89.93, QED 0.5
Compound (SMILES): CCCNC(=O)Nc1ncnc2c1cnn2CCN1CCCCC1
InChIKey: JASHDDQTMPPYAM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 331.42, ALogP 1.84, HBA 6, HBD 2, PSA 87.97, QED 0.84
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)C(=O)NC1=S
InChIKey: QJKCVHKUCLLFAA-CSKARUKUSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using human histone as substrate measured after 60 mins in presence of [3H]-acetyl-CoA by microbeta counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.36, ALogP 0.37, HBA 6, HBD 1, PSA 75.02, QED 0.48
Compound (SMILES): Cc1ccsc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C)CC(=O)N12
InChIKey: POJXWUVSAINFTF-QAPCUYQASA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-GMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 365.46, ALogP 2.85, HBA 3, HBD 1, PSA 56.41, QED 0.72
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1sccc1Nc1cccc2c1OCO2
InChIKey: PRNVEZWJSAOEKK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin) using KKKSPGEYVNIEFG substrate and [33P-g-ATP] incubated for 30 mins
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.38, ALogP 4.61, HBA 5, HBD 2, PSA 59.59, QED 0.72
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CCC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CCC1
InChIKey: HTFFUPGDRXDEIP-CHWSQXEVSA-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 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.48, ALogP 5.15, HBA 6, HBD 2, PSA 75.62, QED 0.64
Compound (SMILES): O=C(O)CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: ZLIBPKMQOZZMJO-IBGZPJMESA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) assessed as reduction in enzyme-catalyzed desuccinylation reaction
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 457.55, ALogP 3.48, HBA 5, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): CCCCN1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
InChIKey: GNHJYSKWNQBQKV-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 299.42, ALogP 2.66, HBA 4, HBD 1, PSA 48.05, QED 0.92
Compound (SMILES): [N-]=[N+]=NCCOCCOc1cccc(-c2oc3ccccc3c(=O)c2OCc2ccccc2)c1
InChIKey: ZWZMDFNAGUXABW-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 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 457.49, ALogP 5.74, HBA 6, HBD 0, PSA 106.66, QED 0.12
Compound (SMILES): COc1cc2nc(N3CC(C)CC(C)C3)nc(Nc3ccccc3)c2cc1OC
InChIKey: VJSOQXWFWGCYGN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 4.87, HBA 6, HBD 1, PSA 59.51, QED 0.67
Compound (SMILES): O=C(C1CCOCC1)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1
InChIKey: BWKQCRKWAVRISK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 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 514.46, ALogP 4.65, HBA 6, HBD 0, PSA 62.97, QED 0.5
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc(N(C)CCN(C)C)cc2=O)CC1)c1ccccc1
InChIKey: JKYURQGUWCHEMD-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 455.6, ALogP 1.79, HBA 7, HBD 1, PSA 81.91, QED 0.62
Compound (SMILES): O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3cc(Br)sc3c2=O)CC1
InChIKey: YWFIAKMDSABYQR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 476.4, ALogP 3.21, HBA 6, HBD 1, PSA 75.43, QED 0.61
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(Cl)cc1
InChIKey: UTQJUQJRRAEZGU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 259.7, ALogP 3.81, HBA 4, HBD 2, PSA 64.08, QED 0.73
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(C2(C(F)(F)F)CC2)cc1
InChIKey: SDMVZUWEFWRXCR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 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 387.36, ALogP 4.44, HBA 4, HBD 1, PSA 68.01, QED 0.72
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2c1
InChIKey: SEVMHMBWJUMZRY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 3.57, HBA 4, HBD 2, PSA 74.43, QED 0.61
Compound (SMILES): COc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(N(C)C)nc2cc1OCc1ccccc1
InChIKey: ZHGGGKATTVIRDT-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 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 493.61, ALogP 4.34, HBA 8, HBD 0, PSA 80.26, QED 0.5
Compound (SMILES): FC(F)(F)c1cccc(Cn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)c1Cl
InChIKey: UETKJEROPXQZIY-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 labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 404.78, ALogP 4.45, HBA 5, HBD 1, PSA 72.28, QED 0.55
Compound (SMILES): CC1(N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)CC1
InChIKey: PQCMEIWQQXDAKV-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 408.47, ALogP 3.25, HBA 4, HBD 1, PSA 62.54, QED 0.68
Compound (SMILES): CCCCc1nc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC(C)(C)C)c1
InChIKey: UHCZBEUHOCXVOX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of C-terminal 18 amino acids truncated HCV Con1 NS5B RNA dependent RNA polymerase C316N mutant expressed in Escherichia coli BL21 (DE3) using pGpG primer/homopolymeric C template assessed as decrease in RNA synthesis preincubated for >= 1 hr followed by primer and GTP/[33P]-GTP addition measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 501.6, ALogP 6.53, HBA 4, HBD 2, PSA 84.23, QED 0.3
Compound (SMILES): CC(=O)N[C@H]1Cc2c[n+](cn2CCCCCCCCc2ccccc2)CCCCCNC(=O)[C@H]([C@@H](C)OP(=O)(O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: BXUVUZFLIDJEID-CNKGAEGWSA-O
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of 5CF-GPMQTSpTPKNG-NH2 binding to Plk2 C-terminal polo-box domain (unknown origin) preincubated for 30 mins followed by probe addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 721.81, ALogP 1.17, HBA 8, HBD 7, PSA 212.2, QED 0.08
Compound (SMILES): COc1cccc(-c2nc3ccc(Br)cn3c2CN2CCN(C(=O)C3CCC3)CC2)c1
InChIKey: CQKZFPUFBPVSHK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 483.41, ALogP 4.22, HBA 5, HBD 0, PSA 50.08, QED 0.55
Compound (SMILES): CN(C)c1cccc(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1
InChIKey: AJNLDWXAVGGEHX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 363.43, ALogP 1.88, HBA 7, HBD 2, PSA 101.96, QED 0.73
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)c(OCC3CC3)c2)c1
InChIKey: JFUSDWYLUAUIKN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 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 399.83, ALogP 3.99, HBA 6, HBD 1, PSA 86.47, QED 0.62
Compound (SMILES): NC(=O)c1cccc(CN[C@H]2C[C@@H]2c2ccccc2)c1
InChIKey: ZELQOXMPMBISLC-CVEARBPZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 266.34, ALogP 2.43, HBA 2, HBD 2, PSA 55.12, QED 0.87
Compound (SMILES): O=C(O)c1cc(CCc2ccccc2)cs1
InChIKey: VTFKGQSKBNUQNK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO using D-serine as substrate after 20 mins in presence of FAD
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 232.3, ALogP 3.23, HBA 2, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(C3CC3)c(F)c2)c1
InChIKey: DJOUORRZKJVHJG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 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 353.35, ALogP 3.56, HBA 5, HBD 1, PSA 77.24, QED 0.73
Compound (SMILES): O=C1/C(=C/c2cccc(Br)c2)NS(=O)(=O)c2ccccc21
InChIKey: XRDYSTIDNJXBQP-LCYFTJDESA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in African green monkey COS7 cell membranes using CDP-star as substrate pretreated for 5 to 10 mins followed by substrate addition and measured after 15 to 20 mins by spectrophotometric method
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 364.22, ALogP 2.96, HBA 3, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): CCOc1ccc(-n2c(NNC(=S)Nc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIKey: ZBONIVZPFCSNFB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [125I]-BH-CCK-8 from CCK-B receptor in rat cerebral cortex plasma membrane after 1 hr by liquid scintillation counting method
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 465.97, ALogP 4.75, HBA 6, HBD 3, PSA 80.21, QED 0.28
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)COc6ccc(C(=O)/C=C/c7ccccc7)cc6)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: QTGWJYFEQSSHNL-JSNJQAQOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant N-terminal His6-tagged human Pin1 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition measured for 90 secs
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 734.97, ALogP 9.79, HBA 6, HBD 1, PSA 106.97, QED 0.16
Compound (SMILES): O=C(c1ccc(-c2cccc3[nH]ccc23)s1)c1cc(F)c(F)c(O)c1F
InChIKey: JHOCMAGGDWVVGZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate after 20 mins in presence of NAD+ by radio-flow detector based analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 373.36, ALogP 5.25, HBA 3, HBD 2, PSA 53.09, QED 0.38