lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3ccsc23)CC1
InChIKey: AXEMKIDZWRJJEY-XYPYZODXSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 276.41, ALogP 2.98, HBA 5, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(=O)c4cscn4)CC3)n2c1
InChIKey: GDTVSOBYRYCSIW-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 531.06, ALogP 3.44, HBA 8, HBD 1, PSA 99.91, QED 0.41
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2ncc(C(N)=O)c(N)n2)C1
InChIKey: XVHORVZLLWNYMP-ZETCQYMHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 substrate measured after 90 mins by off-chip mobility shift assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 276.3, ALogP -0.96, HBA 6, HBD 3, PSA 127.23, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)CCC2N1CCC(N(C)C(=O)N[C@@H](C)c2ccc(C3CC3)c(Cl)c2Cl)CC1
InChIKey: GSFPJXJUABYMKC-CPFIQGLUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 2367 nM (pChEMBL 5.630000114440918)
Descriptors: MW 500.51, ALogP 7.03, HBA 2, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): CC(C)c1ccc(Nc2nn3c(=O)cc(C(F)(F)F)nc3s2)cc1
InChIKey: UZXKNLTUFFIXEM-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 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.36, ALogP 4.04, HBA 6, HBD 1, PSA 59.29, QED 0.77
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1
InChIKey: OEZRHMUTKDDBIS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 520.08, ALogP 4.85, HBA 8, HBD 1, PSA 73.56, QED 0.35
Compound (SMILES): FC1(F)CC[C@@H](Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3ccnc(C(F)(F)F)n3)n2)C1
InChIKey: AZYHZXGJDLEMHT-SNVBAGLBSA-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 R132H 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 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.36, ALogP 5.1, HBA 8, HBD 2, PSA 101.4, QED 0.46
Compound (SMILES): C[C@@H](Oc1cncc(-c2cnc(N)nc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: ATPYDXUUBCDYKQ-SECBINFHSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP2 (unknown origin) assessed as decrease in PIP2 production using PtdIns(3,4,5)P3 as substrate preincubated for 20 mins followed by substrate addition measured for 50 mins by malachite green staining based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.22, ALogP 4.71, HBA 5, HBD 1, PSA 73.92, QED 0.67
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CO/N=c1/ccn([C@]23C[C@H]2[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]3O)c(=O)[nH]1
InChIKey: ADIXHMDTWHRIAD-WLPZOIQBSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as induction of calcium mobilization by FLIPR method
Measurement: EC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 749.41, ALogP -3.76, HBA 19, HBD 9, PSA 353.21, QED 0.07
Compound (SMILES): CCCCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIKey: ULRJAXRYLNKWEK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 479.65, ALogP 6.54, HBA 5, HBD 3, PSA 91.32, QED 0.23
Compound (SMILES): CS(=O)(=O)c1cccc(CNC(=O)c2cc(C(F)(F)F)ccc2Sc2ccccc2)c1
InChIKey: DDFOYSMURYWNIP-UHFFFAOYSA-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 465.52, ALogP 5.19, HBA 4, HBD 1, PSA 63.24, QED 0.54
Compound (SMILES): N#Cc1ccc([C@H](C(=O)Nc2ccc(OCC(F)(F)F)nc2)N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)cc1
InChIKey: RVSALGOKOXAXER-XMMPIXPASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: State-dependent inhibition of human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks barracuda electrophysiology method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 559.5, ALogP 4.31, HBA 6, HBD 1, PSA 98.56, QED 0.43
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@H](N(C)c3ncnc4[nH]ccc34)C3(CC3)C2)CC1
InChIKey: USCOQMAJRKUEFA-KRWDZBQOSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 396.5, ALogP 1.64, HBA 5, HBD 1, PSA 85.43, QED 0.85
Compound (SMILES): CCOC(=O)Nc1oc2c(-c3ccnc(C)c3)nccc2c1N(C(=O)OCC)c1ccc(F)c(Cl)c1
InChIKey: WYEAJFHHFCHUCA-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 512.93, ALogP 6.85, HBA 7, HBD 1, PSA 106.79, QED 0.3
Compound (SMILES): O=C(NCc1cccc(-c2cn3c(n2)CCC3)c1)c1ccncc1
InChIKey: JTCBCDHSPFWEGS-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 318.38, ALogP 2.82, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc3[nH]c(CN4CCCCC4)nc3c2)cc1
InChIKey: PYUJNKLBJTZGDT-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to recombinant C-terminal His6-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in expressed Escherichia coli Rosetta by ITC assay
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 359.43, ALogP 3.67, HBA 4, HBD 2, PSA 84.81, QED 0.74
Compound (SMILES): O=C(O)c1ccc(N2CC3(CCN(Cc4cc(Cl)c(-c5ccc(F)cc5F)c(C5CC5)c4)CC3)OC2=O)cc1
InChIKey: UWHFPKPNAAYPQP-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition measured after 1 hr by LANCE assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 553.01, ALogP 6.85, HBA 4, HBD 1, PSA 70.08, QED 0.36
Compound (SMILES): O=C(c1ccccc1Cl)c1cccnc1-c1cccc(Cl)c1
InChIKey: ZHLGQMZBDQBIHO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by TopCount scintillation proximity assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 328.2, ALogP 5.29, HBA 2, HBD 0, PSA 29.96, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)C(c3cccnc3OC)(N3CCN(C)C(=O)[C@H]3C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: NJDZFIMDSNJFRI-WPUOIDIFSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cell membranes after 60 mins by TopCount microplate scintillation counting method
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 601.08, ALogP 2.9, HBA 9, HBD 0, PSA 118.58, QED 0.4
Compound (SMILES): O=C(O)c1ccc(C(F)(F)F)s1
InChIKey: MTPNYGZXGMOELX-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 196.15, ALogP 2.47, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(SC)ncc2C(=O)Nc2ccncc2)cc1OC
InChIKey: GRVHGUPSEOHXGF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 382.45, ALogP 3.53, HBA 7, HBD 1, PSA 86.23, QED 0.52
Compound (SMILES): C#CCn1c(=O)n(CC#N)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: QAVLAAYITNBQOL-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 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 372.41, ALogP 0.15, HBA 7, HBD 1, PSA 113.96, QED 0.75
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nonc1O
InChIKey: DVMMSOTWJJNKKG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using ERLLDDRHDSGLDSMKDEE as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.17, ALogP 3.07, HBA 5, HBD 2, PSA 88.25, QED 0.82
Compound (SMILES): Clc1ccc(-c2nc3ccc(-c4ncccn4)cn3c2CN2CCOCC2)cc1
InChIKey: KQNYTMJAVWQXAD-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 405.89, ALogP 3.94, HBA 6, HBD 0, PSA 55.55, QED 0.51
Compound (SMILES): CC1c2c(-c3ccncc3)c(-c3ccccc3C#N)nn2CC1(C)C
InChIKey: BTRCSEWMUACLSF-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 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 328.42, ALogP 4.63, HBA 4, HBD 0, PSA 54.5, QED 0.69
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1
InChIKey: FIHJPVBFFYAION-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 257.25, ALogP 2.28, HBA 3, HBD 2, PSA 89.62, QED 0.88
Compound (SMILES): O=C(Nc1cc(Cl)c2c(c1)[nH]c1cnccc12)c1cccnc1
InChIKey: JLKCNQKVDHBCSP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.76, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)NCc3ccc(C#CC4CC4)c(Cl)c3Cl)CC2)ncn1
InChIKey: CVPADFGQQVOCMQ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 588.58, ALogP 6.81, HBA 4, HBD 1, PSA 61.36, QED 0.33
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C/CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIKey: JTZZSQYMACOLNN-MEJNTUBHSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV NS3/4a protease using Ac-DE-Dap(QXL520)-EE-Abu-shi-[COO]AS-C(5-FAMsp)-NH2 as substrate after 15 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 749.96, ALogP 5.25, HBA 10, HBD 2, PSA 156.89, QED 0.29
Compound (SMILES): CCCCCC(O)CCCCCC(=O)O
InChIKey: BNWKMHUFFKDAMV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human GPR84 expressed in CHO cell membranes assessed as induction of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): Cc1cccc2cc(-c3cccc(Br)c3)oc12
InChIKey: RWDZKTMZXMKQBM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.16, ALogP 5.17, HBA 1, HBD 0, PSA 13.14, QED 0.6
Compound (SMILES): CS(=O)(=O)NCC(O)Cn1c2cc(F)ccc2c2ccc(F)cc21
InChIKey: HAWVDMTVWAPNBU-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 = 1992 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.38, ALogP 1.98, HBA 4, HBD 2, PSA 71.33, QED 0.74
Compound (SMILES): CN1CCC2(CC1)CN(Cc1ccc(C(=O)NO)cc1)c1ccccc12
InChIKey: ULHYNLKHNCSKKB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal His/FLAG-tagged full length HDAC1 expressed in insect SF9 cells using fluorogenic ZMAL as substrate after 90 mins by fluorescence-based assay
Measurement: IC50 = 11710 nM (pChEMBL 4.929999828338623)
Descriptors: MW 351.45, ALogP 2.79, HBA 4, HBD 2, PSA 55.81, QED 0.66
Compound (SMILES): Oc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: XQMRZWSYBUCVAX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of full length Escherichia coli DNA gyrase ATPase activity measured for 20 mins by lactate dehydrogenase assay
Measurement: IC50 = 270000 nM (pChEMBL 3.569999933242798)
Descriptors: MW 220.66, ALogP 3.84, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): CCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(-c2ccccc2)n1
InChIKey: ZZFFNCPKXSRXFP-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 425.89, ALogP 6.79, HBA 5, HBD 2, PSA 73.31, QED 0.32
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)CF)[C@H]1NC(C)=O
InChIKey: XRKZWZDSIULWIR-GZBFAFLISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/Anhui/1/2005(H5N1) neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 344.38, ALogP 0.93, HBA 4, HBD 3, PSA 104.73, QED 0.61
Compound (SMILES): N#Cc1nccc2c(Nc3ccc(F)c(Cl)c3)c(N)oc12
InChIKey: YUPVWFZFGXUHHN-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 302.7, ALogP 3.82, HBA 5, HBD 2, PSA 87.87, QED 0.75
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(CCC4CCCCC4)c32)cc([N+](=O)[O-])c1O
InChIKey: FISHZDXXBNLZGT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 439.47, ALogP 3.76, HBA 8, HBD 3, PSA 160.32, QED 0.45
Compound (SMILES): Cc1csc(NC(=O)c2ccc(CNc3ccccc3C)cn2)n1
InChIKey: DHCNUSNZEUSTQC-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 338.44, ALogP 4.02, HBA 5, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): CCCCOc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: JQPYWFPJAZZKAV-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 401.85, ALogP 4.38, HBA 6, HBD 1, PSA 86.47, QED 0.54
Compound (SMILES): Cc1ccc(Nc2c(N)oc3cnccc23)cc1Cl
InChIKey: UXUZVWWSJUVPEG-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 273.72, ALogP 4.12, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCN3CCOCC3)cc2)n(CCC)c1=O
InChIKey: WIFPAFBKIWYNGZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 581.72, ALogP 1.46, HBA 11, HBD 1, PSA 115.86, QED 0.32
Compound (SMILES): CNC(=O)O[C@@H](C#N)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C)on1
InChIKey: OPSPMNMIFLWDAJ-WBKMXMRLSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: A0A1D8D5K2
Assay: Inhibition of EV71 3C protease expressed in Escherichia coli BL21(DE3) using NMA-IEALFQGPPK(DNP)FR as substrate preincubated for 0.5 hrs followed by substrate addition by fluorescence assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 528.54, ALogP 1.11, HBA 8, HBD 4, PSA 175.45, QED 0.35
Compound (SMILES): CC1(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)CC1
InChIKey: ZHXPVTOJVBGVPQ-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 372.49, ALogP 2.97, HBA 4, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): N#Cc1cnc(Nc2cccc(Br)c2)nc1NC[C@]12C[C@@H]3C[C@H](C1)[C@@H](N)[C@@H](C3)C2
InChIKey: PEECWLPFIWMHGW-MIGBHEELSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins in presence of ATP by fluorescence analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 453.39, ALogP 4.42, HBA 6, HBD 3, PSA 99.65, QED 0.62
Compound (SMILES): Nc1nc2oc3ccc(C4CCCCC4)cc3c(=O)c2cc1C(=O)O
InChIKey: UAVIDUCFDBSNEX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 338.36, ALogP 3.67, HBA 5, HBD 2, PSA 106.42, QED 0.69
Compound (SMILES): O=C(O)CCCC(=O)NC1CCCCCCC1
InChIKey: WHAIQKAGTPUTNS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.33, ALogP 2.47, HBA 2, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): O=C(N[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCOCC4)n3)c(Cl)cn2)CC1)C1CC1
InChIKey: DGELUECQJXKHPB-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 490.07, ALogP 4.95, HBA 7, HBD 3, PSA 88.17, QED 0.49
Compound (SMILES): Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(CCNC(=O)NC(CO)(CO)CO)cc1
InChIKey: CSTNPWDBBVIJSR-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-methyl-alpha-D-glucopyranoside uptake after 1 hr by microbeta counting method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 550.61, ALogP -1.64, HBA 10, HBD 10, PSA 212.2, QED 0.15
Compound (SMILES): COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccc(Br)cc1
InChIKey: MQDFABHLQLLJTE-BENRWUELSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 353.2, ALogP 2.44, HBA 5, HBD 0, PSA 70.4, QED 0.46
Compound (SMILES): Cn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2cc(NC(=O)c3cc(C#N)ccn3)ncc21
InChIKey: HRSMIKAQQJLBFU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibition of biotinylated co-activator SRC1-2 peptide recruitment after 3 hrs by TR-FRET assay
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 456.55, ALogP 3.99, HBA 6, HBD 1, PSA 103.91, QED 0.64
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1F
InChIKey: VPXFTBZVQMXNLH-GQTRHBFLSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 461.67, ALogP 0, HBA 10, HBD 5, PSA 203.14, QED 0.28
Compound (SMILES): Nc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)ccc1F
InChIKey: GMYYEECYZOZSRB-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 367.32, ALogP 4.49, HBA 4, HBD 2, PSA 63.32, QED 0.31
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2O)c1
InChIKey: TWWVYJCIKYFEJM-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 205.17, ALogP 0.67, HBA 5, HBD 2, PSA 88.24, QED 0.75
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(Cc3cccc4ccccc34)CC2)C1=O
InChIKey: IJXPOPOFXJXXMC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 5233 nM (pChEMBL 5.28000020980835)
Descriptors: MW 490.58, ALogP 2.92, HBA 5, HBD 2, PSA 76.12, QED 0.5
Compound (SMILES): S=C(N/N=C/c1ccc2ccccc2c1)Nc1cccc2ccccc12
InChIKey: ZSNFFDIEHGRJBQ-HZHRSRAPSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of recombinant Mycobacterium tuberculosis PtpA using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 355.47, ALogP 5.31, HBA 2, HBD 2, PSA 36.42, QED 0.3
Compound (SMILES): Cc1cccc(-c2ccc(OC[C@@H]3Cn4cc(C)c(=O)nc4O3)cc2)c1C
InChIKey: AJRROKWDGJEDCW-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human Gi-coupled mGluR2 expressed in HEK293 Flp-in-T-REx cells with Galpha16 assessed as increase in glutamate-induced forskolin-mediated cAMP accumulation after 5 mins by fluorescence analysis
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 362.43, ALogP 3.68, HBA 5, HBD 0, PSA 53.35, QED 0.71
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccc3ccccc3c2)CC12CC2
InChIKey: BWIYKGGUYWCIKC-FQEVSTJZSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 433.54, ALogP 3.4, HBA 5, HBD 1, PSA 82.19, QED 0.53
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)Nc2ccccc2-c2ccccc2)CC12CC2
InChIKey: ZACQRMUGJYRBHB-QFIPXVFZSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 438.54, ALogP 4.76, HBA 4, HBD 2, PSA 77.15, QED 0.48
Compound (SMILES): C#CCCN1C(=O)c2ccccc2C1=O
InChIKey: YIMNQWSIQLKYOZ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 199.21, ALogP 1.31, HBA 2, HBD 0, PSA 37.38, QED 0.53
Compound (SMILES): CCCOc1ccc2c(c1)c(C(=O)c1ccc(OC)cc1)cn2CC1CCOCC1
InChIKey: HASICPCOVYESAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 407.51, ALogP 5.1, HBA 5, HBD 0, PSA 49.69, QED 0.49
Compound (SMILES): CCc1ccc(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)cc1
InChIKey: YUQUVIKPEWMIPQ-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 412.42, ALogP 4.55, HBA 5, HBD 1, PSA 72.28, QED 0.5
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: CYVHAOPTLCJJJL-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 (unknown origin) expressed in human 1321N1 cells assessed as induction of calcium stimulation by fluo-4 dye based assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 419.57, ALogP 6.12, HBA 3, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): Clc1cccc(Cl)c1Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1
InChIKey: KJLMDBQYMBVZGL-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 372.22, ALogP 3.48, HBA 6, HBD 1, PSA 85.17, QED 0.59
Compound (SMILES): CC(C)(C)NC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: UUHQCYXCGAOMOO-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 502.06, ALogP 5.95, HBA 4, HBD 1, PSA 52.88, QED 0.38
Compound (SMILES): FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(Cc3ccccc3Cl)cn2)c1
InChIKey: XEYGIAOMKHNUTC-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): CCN1CCN(C2CCN(C(=O)COc3ccc4c(c3)CCC4=O)CC2)CC1
InChIKey: ABWKLFAGXDXGFC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Aedes aegypti
UniProt: Q6A2E2
Assay: Inhibition of recombinant Aedes aegypti AChE1 expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.51, ALogP 1.82, HBA 5, HBD 0, PSA 53.09, QED 0.77
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)N3CCCCC3)cc2)cc1
InChIKey: DWMTUTVNKOTWEW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Transrepression of recombinant mouse GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.61, ALogP 3.95, HBA 4, HBD 1, PSA 83.55, QED 0.68
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2Cl)NS(=O)(=O)c2ccccc21
InChIKey: WBYYNLCDISKIDT-QPEQYQDCSA-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 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.21, ALogP 3.51, HBA 3, HBD 1, PSA 63.24, QED 0.8
Compound (SMILES): CN(C)CCNC1CCN(c2cccc(-c3cc4cc(F)ccc4[nH]3)c2)CC1
InChIKey: LYENCIPQERJILD-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after 90 mins by luminescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 380.51, ALogP 4.09, HBA 3, HBD 2, PSA 34.3, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc4c(c3)OCCO4)C2)cc1
InChIKey: WWROPWLCOHWVMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant 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 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 483.52, ALogP 6.02, HBA 4, HBD 1, PSA 46.09, QED 0.46
Compound (SMILES): Nc1oc2c(-c3ccccc3)nc(Oc3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: NBJUDJRXSBOKGJ-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 445.88, ALogP 7.41, HBA 5, HBD 2, PSA 73.31, QED 0.29
Compound (SMILES): CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCCN2CCOCC2)cc1
InChIKey: IIKVQQNZHGBYGQ-KNTRCKAVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of N-terminal His6-Smt3-fusion tagged human Usp9x catalytic domain (1553 to 1960 residues) expressed in Escherichia coli pre- incubated for 30 mins before Ub-AMC substrate addition by fluorescence based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 503.43, ALogP 4.66, HBA 6, HBD 1, PSA 87.48, QED 0.29
Compound (SMILES): CC1(C)CC(Oc2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CC(C)(C)N1CC(F)(F)F
InChIKey: MNUHYPSBAOYWPT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cell membranes after 90 mins by micro-beta counting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.52, ALogP 5, HBA 7, HBD 1, PSA 76.3, QED 0.56
Compound (SMILES): CN1CC[C@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@H]2C1=O
InChIKey: BFIVAXSNSWASSH-CMPLNLGQSA-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 338.39, ALogP 0.51, HBA 5, HBD 0, PSA 76.15, QED 0.79
Compound (SMILES): CC(CO[N+](=O)[O-])CC12CC3CC(N)(C1)CC(CC(C)CO[N+](=O)[O-])(C3)C2
InChIKey: QNZPCORZIYZMEK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Protective Effects of Compounds on Primary Cerebellum Granule Cells of Rats: Isolated primary cerebellum granule cells of infant rats were inoculated in 96-well plates with 1.2×105/well by using 10% FBS+25 mM KCl+2 mM Glutamine+1% of double-antibody BME medium. After 24 hours, cytarabine with a final concentration of 10 iM was added to inhibit the proliferation of neurogliocyte cells. After the day 4, glucose with the final concentration of 5 mM was added every four days to complement energy metabolism and water evaporation of cells. The materials were placed in a cell incubator (37° C., 5% CO2) to be cultured for 10 days. A 200 iM of glutamate was used to induce the excitotoxic injury of the primary cerebellum granule cells, with test groups of normal control group, glutamate group, pretreatment groups with different memantine nitrate compounds, and pretreatment control group with memantine. In the testing groups, the compounds of NM-001, NM-002, NM-003, NM-004, NM-005, NM-008, NM-009, NM-011, NM-012 and memantine were respectively added. After pre-protection for 2 h, 200 iM of glutamate was added to induce cell damage for 24 h, and then MTT was added to culture for 4 h. The supernatant fraction was sucked, and 150 iL of DMSO was added to each well for dissolving. After blending with shaking, the light absorption values under 570 nm wavelength was measured with a microplate reader, and the viability of cells was calculated. Cell viability (%)=absorbance of different groups/absorbance of the normal control group×100%.
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 385.46, ALogP 3.12, HBA 7, HBD 1, PSA 130.76, QED 0.45
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]cc(-c3cncc(O[C@@H]4CCCNC4)n3)c2c1
InChIKey: BRKURFKMANNMOY-OAHLLOKOSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to TYK2 JH2 domain (unknown origin) after 90 mins by HTRF assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.44, ALogP 4.7, HBA 4, HBD 2, PSA 62.83, QED 0.52
Compound (SMILES): CC(C)(Cn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1)c1ccccc1Cl
InChIKey: YHWVGAKNCQQMLU-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 378.87, ALogP 4.36, HBA 5, HBD 1, PSA 72.28, QED 0.56
Compound (SMILES): Fc1ccc(-c2c(-c3cc(-c4nn[nH]n4)ccn3)ncn2CCc2ccccc2Cl)cc1
InChIKey: HQHTWKLZEQTHKQ-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 445.89, ALogP 4.83, HBA 6, HBD 1, PSA 85.17, QED 0.4
Compound (SMILES): CC(C)Oc1ccc(-c2cn3c(n2)CCC3)cc1
InChIKey: CUBMKZQQTMBJBK-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 242.32, ALogP 3.28, HBA 3, HBD 0, PSA 27.05, QED 0.83
Compound (SMILES): CC(F)(F)c1cccc(-c2nc(Nc3ccnc(C4(C#N)CC4)c3)nc(NC3CCC(F)(F)C3)n2)n1
InChIKey: QUGNBYVSVJORNT-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 R132H 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 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 498.49, ALogP 5.34, HBA 8, HBD 2, PSA 112.3, QED 0.42
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3nc4ccc(O)cc4s3)cc2)CC1
InChIKey: BEFUFKXGAMLMTP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged Dyrk1A catalytic domain expressed in Escherichia coli BL21 (DE3) using KKISGRLSPIMTEQ-NH2 peptide as substrate in presence of [gamma-32P]-ATP
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 411.49, ALogP 3.03, HBA 6, HBD 3, PSA 97.8, QED 0.62
Compound (SMILES): CCCCc1nc(C)c(CC(=S)N(CC)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: FWGKPZFWKJSGFV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at type-1 angiotensin 2 receptor (unknown origin) by calcium mobilizing assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.71, ALogP 5.16, HBA 7, HBD 1, PSA 97.02, QED 0.26
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](C)C(OCCN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)C[C@H]3CO)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIKey: MUMUTRNJZDWKQM-VYUNIZKKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FAM-labelled Bax binding to Bcl-xL (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 976.12, ALogP 5.93, HBA 17, HBD 4, PSA 238.41, QED 0.06
Compound (SMILES): c1ccc(-c2cccc(OCCN3CCCCC3)c2)cc1
InChIKey: KTFWIJYXMMXKLO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed as reduction in amyloid beta (1 to 40) level after 24 hrs by ELISA method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 281.4, ALogP 4.22, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OC2CCCc3cc(F)ccc32)c1
InChIKey: QKDSOTUHFJKBQW-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 0.78
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CC(F)C1
InChIKey: QMSVONDGHJMRDR-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 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 390.48, ALogP 2.92, HBA 4, HBD 1, PSA 62.54, QED 0.7
Compound (SMILES): CC(F)(F)c1ccn(-c2nc(NCC(O)(F)F)nc(Nc3cc(F)cc(Cl)c3)n2)n1
InChIKey: BHACTKOJOLSNGN-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 R132H 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 449.77, ALogP 3.7, HBA 8, HBD 3, PSA 100.78, QED 0.47
Compound (SMILES): Cc1nn(C(=O)C2CCCCC2)c(N)c1-c1ccc(Cl)c(Cl)c1
InChIKey: OUOBUXRAUVKVRC-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 352.27, ALogP 4.97, HBA 4, HBD 1, PSA 60.91, QED 0.83
Compound (SMILES): CC(F)(F)c1nc(-c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)cs1
InChIKey: RGHZRMLVPJRYFM-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 R132H 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 438.4, ALogP 4.53, HBA 7, HBD 2, PSA 75.62, QED 0.65