lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(CN2CCOCC2)cc1
InChIKey: SRFHMUSZQLDQCY-YZRKUJAWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 865.89, ALogP 2.91, HBA 13, HBD 6, PSA 280.65, QED 0.03
Compound (SMILES): O=C1NCCc2cc(Br)ccc21
InChIKey: FQPKKECSRKYXIZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 226.07, ALogP 1.74, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2nc3ccc(F)cc3o2)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIKey: DSTWHRGOCUOKDE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FASN in human BT474 cells preincubated for 1 hr followed by [14C]-acetate addition and measured after 4 hrs by scintillation counting assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 409.42, ALogP 2.44, HBA 5, HBD 1, PSA 86.88, QED 0.72
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1ccc(C(=N)N)cc1
InChIKey: PYYIGZSQKIBTPL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain after 60 mins by liquid scintillation counting method
Measurement: Ki = 72700 nM (pChEMBL 4.139999866485596)
Descriptors: MW 411.48, ALogP 3.88, HBA 5, HBD 3, PSA 114.5, QED 0.4
Compound (SMILES): CC(=O)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(C(=O)NO)cc1
InChIKey: RQNUBBJYLYOCOP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using FAM-RHKK-Ac as substrate incubated for 5 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 71.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 340.42, ALogP 3.66, HBA 3, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCC(=O)N[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: VDINNMXEKZJEKS-OVMOOWNWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KBV cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM after 72 hrs by MTT assay (Rvb = 1353.98 +/- 303.33 nM)
Measurement: IC50 = 28.29 nM (pChEMBL 7.550000190734863)
Descriptors: MW 689.03, ALogP 7.92, HBA 6, HBD 4, PSA 117.12, QED 0.18
Compound (SMILES): O=C(CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O)NCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: IUSLKFLLLNNOGR-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 941.86, ALogP 4.69, HBA 12, HBD 4, PSA 209.62, QED 0.07
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OCCN3CCCC3)c2)o1
InChIKey: AOLUUCIWIHCBGT-JOCHJYFZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 514.62, ALogP 3.27, HBA 7, HBD 3, PSA 124.35, QED 0.1
Compound (SMILES): CCOc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: ZOQIOCFFALHCFU-IGLWBYBESA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human full length SGLT1 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 420.89, ALogP 2.51, HBA 6, HBD 3, PSA 88.38, QED 0.7
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC=C1C=C(C(C)C)C(=O)C(O)=C12
InChIKey: LBDPSWHDTJZGEA-YCRPNKLZSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged GGPPS expressed in Escherichia coli BL21 (DE3) using FPP and [14C] IPP as substrate preincubated for 15 mins with FPP followed by [14C] IPP addition and further incubated for 20 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.45, ALogP 4.28, HBA 4, HBD 1, PSA 63.6, QED 0.76
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(N2CCOCC2)cc1
InChIKey: YTNAZCKAAQNIES-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus expression system assessed as reduction in ADP formation using LRRKtide as substrate measured after 1 hr in presence of ATP by Adapta assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 339.42, ALogP 3.39, HBA 5, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2occc12
InChIKey: YIYKCUUWYXAJOM-NWLBSPLSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-Naltrindole from mouse kappa opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): Cl.O=C1N(CC2CCNCC2)c2ccccc2C1(O)c1ccccc1
InChIKey: LRVIWQPCOCNVDV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 18260 nM (pChEMBL 4.739999771118164)
Descriptors: MW 322.41, ALogP 2.27, HBA 3, HBD 2, PSA 52.57, QED 0.91
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LXWCNCKGNPJZAA-ASNOGBRRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.166 nM (pChEMBL 9.779999732971191)
Descriptors: MW 1823.09
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(C2CN(CCc3nc4ccccc4[nH]3)C2)n1
InChIKey: ACUJSRZEXITIKM-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 420.45, ALogP 2.66, HBA 6, HBD 2, PSA 99.94, QED 0.48
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1cccc(OCCF)c1-3.Cl
InChIKey: OCRUOMGABJDGGB-FSRHSHDFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B receptor (unknown origin) expressed in HEK293 cell membranes
Measurement: Ki = 3044 nM (pChEMBL 5.519999980926514)
Descriptors: MW 355.45, ALogP 4.58, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZJAPTWLOYMLZGR-WTBBZCIKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 977.18, ALogP -0.5, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: BFFQYKUVLBOQCF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 419.29, ALogP 5.6, HBA 4, HBD 1, PSA 72.2, QED 0.47
Compound (SMILES): COc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@]3(C)C(N)=O)cc1C
InChIKey: DUCNNEYLFOQFSW-PMERELPUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin)
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 558.61, ALogP 3.68, HBA 6, HBD 3, PSA 135.34, QED 0.32
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: SOICCRSGTCVILQ-WOOPDLCSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain (696 to 1022 residues) using poly(Glu, Tyr) 4:1 substrate incubated for 60 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 3059 nM (pChEMBL 5.510000228881836)
Descriptors: MW 520.55, ALogP 5.28, HBA 7, HBD 4, PSA 137.58, QED 0.19
Compound (SMILES): COc1ccc(-c2csc(N3N=C(c4ccccc4)CC3c3ccccc3O)n2)cc1
InChIKey: LDVODOMCSBPUEX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 preincubated for 10 mins followed by Mca-PLGL-Dpa-AR-NH2 substrate addition and measured for 5 mins by fluorescence assay
Measurement: IC50 = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.53, ALogP 5.88, HBA 6, HBD 1, PSA 57.95, QED 0.43
Compound (SMILES): COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(-c4cnn(C)c4)cc3n2C)cc1
InChIKey: CWZBVLCYXBJJFW-OAHLLOKOSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 109.2 nM (pChEMBL 6.960000038146973)
Descriptors: MW 529.02, ALogP 3.67, HBA 8, HBD 1, PSA 112.29, QED 0.37
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: QSEXENQMJGVARI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus membrane
Measurement: Ki = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.35, ALogP 2.02, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): N#CN1CC[C@H](CC(=O)Nc2cc(-c3cccc(Cl)c3)no2)C1
InChIKey: DSBRXBQUNFFWBD-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 330.77, ALogP 3.13, HBA 5, HBD 1, PSA 82.16, QED 0.87
Compound (SMILES): C[C@@]1(S(C)(=O)=O)CC[C@@](CF)(c2cc(NC(=O)c3ccc(OCF)cn3)ccc2F)N=C1N
InChIKey: DIDCPXSDZDVMCX-NHCUHLMSSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) incubated for 450 mins using APP swedish mutant as substrate by FRET assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 484.5, ALogP 2.9, HBA 7, HBD 2, PSA 123.74, QED 0.62
Compound (SMILES): CN(C(=O)CN(Cc1c(F)c(F)c(F)c(F)c1F)S(=O)(=O)c1ccc(F)cc1)c1ccc(C(=O)NO)cc1
InChIKey: CNONRNROPLOWNM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using FAM-RHKK-Ac as substrate incubated for 5 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 561.46, ALogP 3.49, HBA 5, HBD 2, PSA 107.02, QED 0.14
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIKey: FPJUJIPZXRMCBV-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 476.59, ALogP 4.11, HBA 8, HBD 1, PSA 96.77, QED 0.42
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4cccnc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: HSOZCRCSTOGPEN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 487.55, ALogP 2, HBA 10, HBD 1, PSA 117.31, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2cccnc2)n(C)c1=O
InChIKey: CGWYHYVZAWWMPW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from recombinant human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 340.39, ALogP 0.28, HBA 8, HBD 0, PSA 77.95, QED 0.68
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)NCCF)cc3)c2)CC1
InChIKey: FQKBNOFIDUNBOE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [32P]S1P from recombinant human S1PR1 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 595.69, ALogP 7.29, HBA 5, HBD 3, PSA 100.13, QED 0.2
Compound (SMILES): CC1CCCc2c(-c3ccc([N+](=O)[O-])cc3)nc(N)nc21
InChIKey: YHJCDAZUVVFYHJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human Gi-coupled H3 receptor expressed in HEK293T cells assessed as reduction in histamine-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by histamine addition for 10 mins and subsequent forskolin-stimulation by Glo-sensor assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 284.32, ALogP 3.07, HBA 5, HBD 1, PSA 94.94, QED 0.68
Compound (SMILES): Cc1c(C(=O)N2C3CCC2CC(O)(c2ccccc2)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: BTFXQDBAIJQECF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.5, ALogP 2.17, HBA 7, HBD 2, PSA 108.52, QED 0.5
Compound (SMILES): COc1ccc(C2CC(c3ccc(OS(N)(=O)=O)cc3)=NN2C(C)=O)cc1
InChIKey: BFCVJSYGYZNRTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 389.43, ALogP 1.98, HBA 6, HBD 1, PSA 111.29, QED 0.84
Compound (SMILES): CCOc1cccc2cc(-c3ccc(C)cc3)c(=O)oc12
InChIKey: LRTCGXDWWJVNBY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 280.32, ALogP 4.17, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1cc(-c2ccc3c(c2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2)ccn1
InChIKey: FQEPCJPFDUTNJU-ZUIZJCIVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of recombinant human GPR40 expressed in HEK293 cells assessed as increase in [3H]-myo-inositol phosphate accumulation measured after 60 mins in absence of human serum by microbeta counting method
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 443.54, ALogP 6.04, HBA 4, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(C)cc1
InChIKey: RPZHLWQWQFZNSB-AEFFLSMTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 388.45, ALogP 1.91, HBA 5, HBD 1, PSA 106.77, QED 0.81
Compound (SMILES): Cc1cc(C)c2c(N)c(C(O)c3ccc(F)cc3F)sc2n1
InChIKey: FOZYSBFIWWIDKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation activity at rat M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.36, ALogP 3.86, HBA 4, HBD 2, PSA 59.14, QED 0.75
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc(F)c1
InChIKey: HVTXRORQGFKKQP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 368.39, ALogP 4.43, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: AGDGJKFKCMAGJI-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 499.57, ALogP 1.59, HBA 9, HBD 3, PSA 167.3, QED 0.31
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(-c2cnc3cnccn23)cc(C(C)(C)C)c1
InChIKey: BWLUTMGITQVVDZ-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain (427 to 855 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.61, ALogP 8.19, HBA 4, HBD 1, PSA 59.29, QED 0.24
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: JAHUHEDUDMTTTF-COWZOJLOSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 486.64, ALogP 2.81, HBA 6, HBD 3, PSA 111.63, QED 0.58
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4ccccc4[C@H]3C)c2C)n1
InChIKey: KNGZQZUVWHYXOH-CYBMUJFWSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 363.42, ALogP 2.33, HBA 5, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIKey: JGZRPGFDKODUGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from full length human cloned 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 457.6, ALogP 3.22, HBA 6, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): CC(=O)OCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: XMVRIQFKEVJZEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 442.95, ALogP 2.82, HBA 6, HBD 2, PSA 115.56, QED 0.48
Compound (SMILES): C#Cc1cc(C(O)Cc2ccccc2)c2cn[nH]c2c1
InChIKey: TWIGANCDUBIKKE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to recombinant ferrous state of IDO1 (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for 30 mins by UV-Visible spectrophotometric method
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 262.31, ALogP 2.82, HBA 2, HBD 2, PSA 48.91, QED 0.71
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NCCN)c2)o1
InChIKey: IKVAXFICHILDJF-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 531.61, ALogP 1.88, HBA 8, HBD 5, PSA 176.23, QED 0.07
Compound (SMILES): O=C(c1cnn(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: QOCFUCTVDZQPNO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 444.52, ALogP 3.67, HBA 6, HBD 2, PSA 99.67, QED 0.44
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(-c4cnn(C)c4)cc3n2C)cc1
InChIKey: GJBZTFLGUZCUPK-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 543.05, ALogP 4.06, HBA 8, HBD 1, PSA 112.29, QED 0.34
Compound (SMILES): CCCNc1nc(-c2c[nH]nc2C(F)(F)F)nc2cnccc12
InChIKey: GTDNROOVOBKLDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Inhibition of human LATS2 kinase domain (553 to 1088 amino acids) incubated for 3 hrs in presence of FAM-KKLRRTLSVA-COOH by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 322.29, ALogP 3.26, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCOCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCNC(=O)CCCCCNC(=O)CCC1=C(C)C2=Cc3ccc(-c4ccc(OC)cc4)n3[B-](F)(F)[N+]2=C1C)C(=O)O
InChIKey: ILTKZURTXFBNKJ-OFTNPQFUSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of recombinant human C-terminal nano luciferase-tagged SLC40A1 expressed in human T-REx-293 cells assessed as ferroportin internalization incubated for 20 hrs measured at 459 nanometer by Hoechst staining based cellomics arrayscan imaging analysis
Measurement: EC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 2257.45
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)n1nc(OCCCN2CCCCC2)c2ccccc21
InChIKey: YAXVHOJMVWQVRY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine as substrate by Ellman's assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.93, ALogP 4.83, HBA 5, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: MNALDVQJQLZXDP-MYDTUXCISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 631.14, ALogP -0.94, HBA 7, HBD 8, PSA 241.28, QED 0.07
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(N4CCC(O[C@H]5CC[C@H](CC(=O)O)CC5)CC4)nc3)nc2n1
InChIKey: RHXMJSGOEHEACU-UAPYVXQJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 1908 nM (pChEMBL 5.71999979019165)
Descriptors: MW 449.56, ALogP 4.35, HBA 6, HBD 2, PSA 104.23, QED 0.58
Compound (SMILES): C[C@H]1CCCn2cnnc2-c2cccc(n2)NC(=O)c2ccccc2O1
InChIKey: RLJLYJODLXFSPU-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of V5 tagged human ASK1 expressed in HEK-293T cells assessed as reduction in T838 autophosphorylation incubated for 1 hr
Measurement: IC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 349.39, ALogP 3.15, HBA 6, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): O=C(c1cnn(-c2nn3cccc3c(=O)[nH]2)c1)N1CCN(c2ccc(F)cc2F)CC1
InChIKey: VCFJTOWZYJLTGB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 425.4, ALogP 1.45, HBA 7, HBD 1, PSA 91.53, QED 0.54
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
InChIKey: FFGIAMNWBZNVQQ-RWSKJCERSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 495.67, ALogP 4.47, HBA 5, HBD 1, PSA 83.16, QED 0.61
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: AILJISZBVRATFZ-JTZMYIMFSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT-2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 421.32, ALogP 4.81, HBA 4, HBD 1, PSA 62.13, QED 0.4
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3C)sc2n1
InChIKey: VWMSIALMGBRESN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.56, ALogP 2.88, HBA 6, HBD 3, PSA 83.28, QED 0.6
Compound (SMILES): Cc1cc(C(O)Cc2ccccc2)c2cn[nH]c2c1
InChIKey: RWHSLFIRIQDQRY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to recombinant ferrous state of IDO1 (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for 30 mins by UV-Visible spectrophotometric method
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 252.32, ALogP 3.15, HBA 2, HBD 2, PSA 48.91, QED 0.75
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NC[C@@H](C)c3ccc(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIKey: VFGWBSOLIAYSQU-IUDNXUCKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.59, ALogP 3.8, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): O=C1C[C@H](O)[C@@H](CO)OC1NS(=O)(=O)c1ccc(O)cc1
InChIKey: HWGAFMXXXBOMJE-WKAHHKJFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 317.32, ALogP -1.29, HBA 7, HBD 4, PSA 133.16, QED 0.54
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: ZFCVKZUQRYLIEF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of purified rat MGL using AHMMCE as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.49, ALogP 5.33, HBA 4, HBD 0, PSA 62.56, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccc2ncsc2c1
InChIKey: UAMPFMAUFBKRCN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 603.13, ALogP 6.42, HBA 9, HBD 2, PSA 131.26, QED 0.22
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(NC(=O)c3ccccc3)cc21
InChIKey: RMTZHIBJMXNZNJ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 447.54, ALogP 5.59, HBA 4, HBD 2, PSA 67.15, QED 0.36
Compound (SMILES): Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIKey: XUIJDBFKFCYKGP-LAFJCARMSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 605.83, ALogP 2.87, HBA 8, HBD 4, PSA 160.35, QED 0.24
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)nc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WKCIQFFBNBOZDC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 502.94, ALogP 0.71, HBA 9, HBD 1, PSA 138.56, QED 0.41
Compound (SMILES): COc1cc(S(N)(=O)=O)ccc1-c1noc(-c2cccnc2)n1
InChIKey: KENACBLQFXSZGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 270.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 332.34, ALogP 1.45, HBA 7, HBD 1, PSA 121.2, QED 0.77
Compound (SMILES): Cc1nnc2sc(C(=O)c3ccncc3)c(N)c2c1C
InChIKey: XHXPFWFGRFPZFW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 284.34, ALogP 2.52, HBA 6, HBD 1, PSA 81.76, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC1CC2CCC1C2)C(=O)[C@@]1(C)CO1
InChIKey: SDQYBOWUGLSVJI-ULZPBXQNSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 671.84, ALogP 3.9, HBA 7, HBD 4, PSA 191.68, QED 0.09
Compound (SMILES): Cl.O=C(O)C1CCCN(CCO/N=C/c2ccccc2-c2ccc(F)cc2Cl)C1
InChIKey: IGUIGEACDONWFB-KEJAMGHHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT-1 expressed in HEK293 cells after 4 hrs in presence of NO711 by LC-ESI-MS/ms analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 404.87, ALogP 4.29, HBA 4, HBD 1, PSA 62.13, QED 0.42
Compound (SMILES): Cc1ccc(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)cc1C
InChIKey: PKSCGOBKOIFTGB-BFHYXJOUSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.55, ALogP 1.05, HBA 11, HBD 3, PSA 168.47, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1ccccc1OCCO
InChIKey: IUCLLEZQKXRIJZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.5, ALogP 4.23, HBA 7, HBD 2, PSA 113.1, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIKey: ITHCSJIXISFNRZ-GCRSFRQPSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 742.19, ALogP 4.27, HBA 7, HBD 7, PSA 216.02, QED 0.08
Compound (SMILES): COc1cccc(Nc2c([N+](=O)[O-])cnc3cc(OCCCN(C)Cc4ccccc4)c(OC)cc23)c1
InChIKey: NISOOKIWGVFDPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 502.57, ALogP 5.8, HBA 8, HBD 1, PSA 98.99, QED 0.15
Compound (SMILES): CC(C)CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIKey: ZLYYDBMCIDDQAZ-JQWIXIFHSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition Assay of Arginase: Inhibition of arginase I (ARG I) and arginase II (ARG II) by Formula I or Formula II compounds is followed spectrophotometrically at 530 nm. The compound to be tested was dissolved in DMSO at an initial concentration 50-fold greater than its final concentration in the cuvette. 10 μl of the stock solution was diluted in 90 μl of the assay buffer that comprises 0.1M sodium phosphate buffer containing 130 mM NaCl, pH 7.4, to which is added ovalbumin (OVA) at a concentration of 1 mg/ml. Solutions of arginase I and II were prepared in 100 mM sodium phosphate buffer, pH 7.4 containing 1 mg/ml of OVA to give an arginase stock solution at a final concentration of 100 ng/ml. To each well of a 96-well microtiter plate was added 40 μl of enzyme, 10 μl of an inventive compound and 10 μl of enzyme substrate (L-arginine+manganese sulfate). For wells that were used as positive controls, only the enzyme and its substrate were added, while wells used as negative controls contained only manganese sulfate. After incubating the microtiter plate at 37° C. for 60 minutes, 150 μl of a urea reagent obtained by combining equal proportions (1:1) of reagents A and B is added to each well of the microtiter plate to stop the reaction. The urea reagent is made just before use by combining Reagent A (10 mM o-phthaldialdehyde, and 0.4% polyoxyethylene (23) lauryl ether (w/v) in 1.8 M sulfuric acid) with Reagent B (1.3 mM primaquine diphosphate, 0.4% polyoxyethylene (23) lauryl ether (w/v), 130 mM boric acid in 3.6 mM sulfuric acid). After quenching the reaction mixture, the microtiter plate is allowed to stand for an additional 10 minutes at room temperature to allow the color to develop. The inhibition of arginase was computed by measuring the optical density (OD) of the reaction mixture at 530 nm and normalizing the OD value to percent inhibition observed in the control. The normalized OD is then used to generate a dose-response curve by plotting the normalized OD values against log [concentration] and using regression analysis to compute the IC50 values.
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 272.15
Compound (SMILES): COc1ccc(-c2ccnc(N3CCN(C(=O)Nc4ccc(OS(N)(=O)=O)cc4)CC3)n2)cc1
InChIKey: QXAMJLDUVJHKOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 31800 nM (pChEMBL 4.5)
Descriptors: MW 484.54, ALogP 2.09, HBA 8, HBD 2, PSA 139.98, QED 0.54
Compound (SMILES): COc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2
InChIKey: GQIMMLJXHGNXCX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 309.45, ALogP 4.12, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): Cc1cc(OCc2ncc(-c3ccccc3)o2)ccc1OCC(=O)O
InChIKey: CADBJSZTACAEKU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 3.69, HBA 5, HBD 1, PSA 81.79, QED 0.71
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@@H](Nc1nc3cc[nH]c3c(=O)n1C)C2
InChIKey: CWPFWNXQOCOJHE-ZSBIGDGJSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human N-terminal His-tagged PCAF by isothermal titration calorimetry
Measurement: Kd = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 301.39, ALogP 1.69, HBA 5, HBD 2, PSA 65.95, QED 0.89
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: ITGNWGGHINGSKX-DGYQUFSYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 1554 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1006.17
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccccc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: VCYHSLAYQYYGHC-QKDODKLFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 493.57, ALogP 6.21, HBA 3, HBD 2, PSA 64.92, QED 0.35
Compound (SMILES): CN(C(=O)c1ccc2c(c1)CCN2c1nccc(C2CC2)n1)[C@@H]1CCN(C#N)C1
InChIKey: LILFYGVHFJUJNI-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 388.48, ALogP 2.68, HBA 6, HBD 0, PSA 76.36, QED 0.75
Compound (SMILES): O=C1NCCc2cc(-c3ccccc3)ccc21
InChIKey: JIFHLFJWIUUCJC-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 223.28, ALogP 2.64, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): Cc1c(C(=O)N2C3CCC2CN(c2nccs2)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: PDAOBEUMMSKXNF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 436.5, ALogP 1.47, HBA 9, HBD 1, PSA 104.42, QED 0.52
Compound (SMILES): O=c1c2ccccc2nnn1Cc1ccc[n+](Cc2cccc(Br)c2)c1
InChIKey: OLLRLRVOEOJGFY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 408.28, ALogP 2.94, HBA 4, HBD 0, PSA 51.66, QED 0.49
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(S(=O)(=O)NC(=O)CC)c2)o1
InChIKey: SMFQJVPPUBEEAC-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 536.61, ALogP 2.01, HBA 8, HBD 4, PSA 175.12, QED 0.09
Compound (SMILES): Cc1cc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NS(=O)(=O)c5ccc(F)c(F)c5)CC4)ncnc32)no1
InChIKey: XWSWFXNSHYIEPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 586.02, ALogP 4.66, HBA 9, HBD 1, PSA 119.04, QED 0.31
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(F)cc12
InChIKey: OSQZSGVXQCMNOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor expressed in CHOK1 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 229.26, ALogP 3.19, HBA 2, HBD 1, PSA 33.61, QED 0.72
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4ccccc4C(F)(F)F)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: DTLIYZZJKGBEMZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 554.56, ALogP 3.62, HBA 9, HBD 1, PSA 104.42, QED 0.36
Compound (SMILES): CCCCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: RDAAVBTZQBBNCA-UAPYVXQJSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 466.65, ALogP 3.02, HBA 6, HBD 2, PSA 104.54, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(I)cc2)cc1)NO
InChIKey: JNKXTLUBOJJVDR-VGOFMYFVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 229.2 nM (pChEMBL 6.639999866485596)
Descriptors: MW 594.41, ALogP 4.27, HBA 4, HBD 5, PSA 123.32, QED 0.09
Compound (SMILES): CN1CC(C#Cc2c(Cl)c3c(Cl)cc(C(N)=O)nc3n2[C@H]2CCCNC2)CC1=O
InChIKey: ZTSKLXVSNKQDEN-KIYNQFGBSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 434.33, ALogP 2.2, HBA 5, HBD 2, PSA 93.25, QED 0.71