lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCN(C)c3cccc(C)c32)cc1
InChIKey: GCZOEWZYLOZOQU-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-(Arg8)-vasopressin from human vasopressin V2 receptor transfected in CHO cell membranes
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 413.52, ALogP 5.04, HBA 3, HBD 1, PSA 52.65, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: TVQFYGIEBVVYRN-PVMFBFNOSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 4073.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: PSKZZUOZPPWVKB-RAKALRFTSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 4087.93
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: TYMNDVNXGLWNPZ-XXWVQHFSSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human NaV1.4 by patchXpress 700A electrophysiology method
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 3997.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](Cc4cccc5ccccc45)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: JYYKEMPXQHPLKT-PLOILZSBSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 4139.94
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: MOGUMJAJYFSRJV-UYPBEPAQSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 4128.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: PAQMLZRPUJXEKV-AZNJJWNESA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4101.91
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
InChIKey: FTRZTHFGTILUPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Competition Assay: Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax and the Hill Coefficient of [3H]-GR113808, obtained in our experimental conditions, are consistent with those published in the literature. For that purpose, 7.5 μg/μL membrane preparation samples are incubated in duplicate (50 mM HEPES buffer, pH 7.4, +37° C.) at +37° C. for 30 minutes, in the presence of 7 increasing concentrations (0.05-1.5 nM, 200 μl of final volume) of [3H]-GR113808 (Grossman et al., 1993). Using a Brandel Cell Harvester, the binding of the radioligand with the proteins is interrupted by rapid filtration of the incubation medium through a filter strip (WHATMAN GF/B FP-100) pre-incubated in polyethylenimine (PEI 0.5% in water); filtration is followed by 3 rinses with 4 ml of 50 mM HEPES buffer, pH 7.4, at +4° C. The non-specific binding of [3H]-GR113808 is quantified in the presence of 30 μM of serotonin, specific binding thus being estimated as the difference: (binding in the absence of serotonin)−(binding in the presence of serotonin).
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 392.97, ALogP 5.19, HBA 4, HBD 1, PSA 55.56, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: JKTHEHVHKZOFOB-FXKQBWBBSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 4101.91
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: MHCFCBKACKZMRG-HTFUMWKFSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4074.84
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: GDFJHAWHVPWSSH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 124.32 nM (pChEMBL 6.909999847412109)
Descriptors: MW 561.13, ALogP 5.68, HBA 7, HBD 1, PSA 70.84, QED 0.21
Compound (SMILES): Cc1c(C)c2ccc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2oc1=O
InChIKey: QXXGDBDNPIPTRF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 112.72 nM (pChEMBL 6.949999809265137)
Descriptors: MW 540.71, ALogP 5.34, HBA 7, HBD 1, PSA 70.84, QED 0.23
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: LMQDMZSFVLWHRX-CFQBONLKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by Cheng-Prusoff equation analysis
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 1621.91
Compound (SMILES): C[C@]1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc(Cl)cc2)C1=O
InChIKey: JMBODOHYRWZQEW-SFHVURJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.81, ALogP 3.07, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: FPQNRXITKTZFMF-NWDGAFQWSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 in anti-CD3 stimulated human Jurkat T cells assessed as SLP76 phosphorylation at Y128 preincubated for 30 mins followed by anti-CD3 stimulation measured after 2 mins by FACS analysis
Measurement: IC50 = 2526 nM (pChEMBL 5.599999904632568)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): C=CCOc1ccc(F)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: MNIAWGCBQVLINM-XQKZEKTMSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to adrenergic alpha-2B receptor (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 221.27, ALogP 2.45, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](N=C=S)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: ODWGEFARDASKGE-CVTFBFMWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes incubated for 90 mins
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 439.62, ALogP 5.5, HBA 5, HBD 2, PSA 62.05, QED 0.47
Compound (SMILES): O=S1(=O)C=C(Sc2nnc(-c3ccncc3)o2)c2ccccc21
InChIKey: NTKJKVXLFSXSDV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans serotype D (strain JEC21 /ATCC MYA-565) (Filobasidiella neoformans)
UniProt: Q5KP44
Assay: Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 343.39, ALogP 3.01, HBA 7, HBD 0, PSA 85.95, QED 0.72
Compound (SMILES): Cl.NC1CC1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VKBNZZXUIASQRX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Pichia pastoris using kynuramine as substrate by peroxidase-coupled method
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): CCN(CC)c1ccc(C=O)cc1
InChIKey: MNFZZNNFORDXSV-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluorimetric analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 177.25, ALogP 2.35, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QKFOTLXPIIESQI-IEZKXTBUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin) using A-AMC as substrate
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 512.59, ALogP 3.53, HBA 4, HBD 5, PSA 151.3, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: TVQFYGIEBVVYRN-PVMFBFNOSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 4073.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: TYMNDVNXGLWNPZ-XXWVQHFSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 assessed as reduction in peak inward current at -10 mV by manual whole cell patch clamp electrophysiology method
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 3997.8
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
InChIKey: FTRZTHFGTILUPE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition Assay: Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES buffer pH8, 0.1% Triton X-100, to obtain a standard solution with 2.5 units of enzyme activity/ml. 100 μL of a 0.3 mM 5,5-dithiobis(2-nitrobenzoic acid) (DTNB) solution in a pH 7.4 phosphate buffer are introduced into a 96-well plate, followed by 50 μL of compound to be tested in solution in DMSO and 50 μL of enzyme solution. After 5 min of preincubation, the reaction is initiated by injecting 50 μL of 10 mM acetylthiocholine iodide solution. Hydrolysis of the acetylthiocholine is followed by the formation of the anion 5-thio-2-nitrobenzoate, produced by the reaction of the DTNB with the thiocholine released by the enzymatic hydrolysis of the acetylthiocholine, by means of a microplate reader (TECAN Infinite M200, Lyon, France) at a wavelength of 412 nm per minute for 10 minutes. Donepezil is used as a reference product.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 392.97, ALogP 5.19, HBA 4, HBD 1, PSA 55.56, QED 0.51
Compound (SMILES): Cc1c(C)c2ccc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2oc1=O
InChIKey: QXXGDBDNPIPTRF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed-type inhibition of electric eel AChE by Lineweaver-Burk plot analysis
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 540.71, ALogP 5.34, HBA 7, HBD 1, PSA 70.84, QED 0.23
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: LMQDMZSFVLWHRX-CFQBONLKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of beta-arrestin-2 recruitment subunit dissociation incubated for 30 mins by BRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1621.91
Compound (SMILES): C[C@]1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc(Cl)cc2)C1=O
InChIKey: JMBODOHYRWZQEW-SFHVURJKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.81, ALogP 3.07, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: FPQNRXITKTZFMF-NWDGAFQWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by GLP study
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): C=CCOc1ccc(F)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: MNIAWGCBQVLINM-XQKZEKTMSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to adrenergic alpha-2C receptor (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 221.27, ALogP 2.45, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](N=C=S)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: ODWGEFARDASKGE-CVTFBFMWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 60 mins
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 439.62, ALogP 5.5, HBA 5, HBD 2, PSA 62.05, QED 0.47
Compound (SMILES): O=S1(=O)C=C(Sc2nnc(-c3ccncc3)o2)c2ccccc21
InChIKey: NTKJKVXLFSXSDV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of recombinant human His-tagged IMPDH2 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 343.39, ALogP 3.01, HBA 7, HBD 0, PSA 85.95, QED 0.72
Compound (SMILES): Cl.NC1CC1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VKBNZZXUIASQRX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Pichia pastoris using benzylamine as substrate by peroxidase-coupled method
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): CCN(CC)c1ccc(C=O)cc1
InChIKey: MNFZZNNFORDXSV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of N-terminal-His6 tagged recombinant human ALDH3A1 assessed as reduction in NADPH production using 4-NBA and NADP+ as substrate by fluorimetric analysis
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 177.25, ALogP 2.35, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QKFOTLXPIIESQI-IEZKXTBUSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) using L-AMC as substrate
Measurement: IC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 512.59, ALogP 3.53, HBA 4, HBD 5, PSA 151.3, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: TVQFYGIEBVVYRN-PVMFBFNOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of NaV1.7 in C57BL/6 mouse DRG neurons at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 4073.9
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
InChIKey: FTRZTHFGTILUPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5-HT4R in guinea pig brain membranes incubated for 30 mins by radioligand binding assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 392.97, ALogP 5.19, HBA 4, HBD 1, PSA 55.56, QED 0.51
Compound (SMILES): C[C@]1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc(Cl)cc2)C1=O
InChIKey: JMBODOHYRWZQEW-SFHVURJKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.81, ALogP 3.07, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: FPQNRXITKTZFMF-NWDGAFQWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK using 5-Fluo-Ahx-GAPDYENLQELNKK-Amid as substrate in presence of ATP by microfluidic mobility shift assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): C=CCOc1ccc(F)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: MNIAWGCBQVLINM-XQKZEKTMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 221.27, ALogP 2.45, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QKFOTLXPIIESQI-IEZKXTBUSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) using L-AMC as substrate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 512.59, ALogP 3.53, HBA 4, HBD 5, PSA 151.3, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: TVQFYGIEBVVYRN-PVMFBFNOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of NaV1.7 in C57BL/6 mouse DRG neurons held at voltage yielding 20% inactivation and depolarized to -10 mV for 40 ms every 10 s by whole-cell patch clamp assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 4073.9
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
InChIKey: FTRZTHFGTILUPE-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 by Ellman' method
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 392.97, ALogP 5.19, HBA 4, HBD 1, PSA 55.56, QED 0.51
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: FPQNRXITKTZFMF-NWDGAFQWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells assessed as reduction in anti IgM-induced phosphorylation of BLNK by flow cytometry assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QKFOTLXPIIESQI-IEZKXTBUSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) using R-AMC as substrate
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 512.59, ALogP 3.53, HBA 4, HBD 5, PSA 151.3, QED 0.22
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
InChIKey: FTRZTHFGTILUPE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate by Ellman' method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 392.97, ALogP 5.19, HBA 4, HBD 1, PSA 55.56, QED 0.51
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: FPQNRXITKTZFMF-NWDGAFQWSA-N
Target: Serine/threonine-protein kinase PAK 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQU5
Assay: Competitive binding affinity to human PAK6
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QKFOTLXPIIESQI-IEZKXTBUSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) using R-AMC as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 512.59, ALogP 3.53, HBA 4, HBD 5, PSA 151.3, QED 0.22
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
InChIKey: FTRZTHFGTILUPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Activity at 5-HT4R (unknown origin) expressed in COS7 cells assessed as increase in sAPPalpha release
Measurement: EC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 392.97, ALogP 5.19, HBA 4, HBD 1, PSA 55.56, QED 0.51
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: FPQNRXITKTZFMF-NWDGAFQWSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Competitive binding affinity to human PAK4
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QKFOTLXPIIESQI-IEZKXTBUSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of wild type ERAP1 (unknown origin) using L-Rho-Succ-FKARKF as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by flourescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 512.59, ALogP 3.53, HBA 4, HBD 5, PSA 151.3, QED 0.22
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: FPQNRXITKTZFMF-NWDGAFQWSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Competitive binding affinity to human MERTK
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QKFOTLXPIIESQI-IEZKXTBUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin) using Ala-AMC as substrate
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 512.59, ALogP 3.53, HBA 4, HBD 5, PSA 151.3, QED 0.22
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: FPQNRXITKTZFMF-NWDGAFQWSA-N
Target: Mitogen-activated protein kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2U5
Assay: Competitive binding affinity to human MAP3K2
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QKFOTLXPIIESQI-IEZKXTBUSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of IRAP (unknown origin) using L-AMC as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 512.59, ALogP 3.53, HBA 4, HBD 5, PSA 151.3, QED 0.22
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: FPQNRXITKTZFMF-NWDGAFQWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Competitive binding affinity to human JAK2
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QKFOTLXPIIESQI-IEZKXTBUSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 512.59, ALogP 3.53, HBA 4, HBD 5, PSA 151.3, QED 0.22
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: FPQNRXITKTZFMF-NWDGAFQWSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Competitive binding affinity to human IRAK1
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QKFOTLXPIIESQI-IEZKXTBUSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 512.59, ALogP 3.53, HBA 4, HBD 5, PSA 151.3, QED 0.22
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: FPQNRXITKTZFMF-NWDGAFQWSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Competitive binding affinity to human BUB1
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QKFOTLXPIIESQI-IEZKXTBUSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 512.59, ALogP 3.53, HBA 4, HBD 5, PSA 151.3, QED 0.22
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: FPQNRXITKTZFMF-NWDGAFQWSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Competitive binding affinity to human AXL
Measurement: Kd = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: FPQNRXITKTZFMF-NWDGAFQWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated Qpatch clamp assay
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: FPQNRXITKTZFMF-NWDGAFQWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho-BLNK level preincubated for 30 mins followed by anti-IgM stimulation measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: FPQNRXITKTZFMF-NWDGAFQWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-CD32 stimulated CD14+ human monocytes in presence of 90% human blood assessed as phospho-SLP76 level preincubated for 30 mins followed by anti-CD32 stimulation measured after 5 mins by flow cytometric analysis
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: FPQNRXITKTZFMF-NWDGAFQWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 5-Fluo-Ahx-GAPDYENLQELNKK-Amide as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: FPQNRXITKTZFMF-NWDGAFQWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: FPQNRXITKTZFMF-NWDGAFQWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Chip Based Microfluidic Mobility Shift Assay: All assays were performed in 384 well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, as well as four 8-point serial dilutions of staurosporine as reference compound, plus 16 high- and 16 low controls. Liquid handling and incubation steps were done on a Thermo CatX workstation equipped with a Innovadyne Nanodrop Express. Between pipetting steps, tips were cleaned in wash cycles using wash buffer. The assay plates were prepared by addition of 50 nl per well of compound solution in 90% DMSO. The kinase reactions were started by stepwise addition of 4.5 ul per well of peptide/ATP-solution (50 mM HEPES, pH 7.5, 1 mM DTT, 0.02% Tween20, 0.02% BSA, 0.6% DMSO, 10 mM beta-glycerophosphate, and 10 uM sodium orthovanadate, 1 mM MgCl2, 3 mM MnCl2, 4 uM ATP, 4 uM peptide (5-Fluo-Ahx-GAPDYENLQELNKK-Amid) (purchased from Biosyntan, Berlin, Germany) and 4.5 ul per well of enzyme solution (50 mM HEPES, pH 7.5, 1 mM DTT, 0.02% Tween20, 0.02% BSA, 0.6% DMSO, 10 mM beta-glycerophosphate, and 10 uM sodium orthovanadate, 1 mM MgCl2, 3 mM MnCl2, 4 nM Syk (Syk(2-635) (UniProtKB/Swiss-Prot: KSYK_HUMAN, P43405), produced in-house from insect cells). Kinase reactions were incubated at 30° C. for 60 minutes and subsequently terminated by addition of 16 ul per well of stop solution (100 mM HEPES pH 7.5, 5% DMSO, 0.1% Caliper coating reagent, 10 mM EDTA, and 0.015% Brij35). Plates with terminated kinase reactions were transferred to the Caliper LC3000 workstations for reading. Phosphorylated and unphosphorylated peptides were separated using the Caliper microfluidic mobility shift technology.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): COc1cc2nc(-c3cc(O)cc(C(N)=O)c3)nc(N3CCOCC3)c2cc1OC
InChIKey: ZEETVDFZYSVSGW-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of p110beta/p85alpha (unknown origin) using L-alpha-phosphatidylinositol incubated for 40 mins by ADP depletion detection based luciferase assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 410.43, ALogP 1.96, HBA 8, HBD 2, PSA 120.03, QED 0.65
Compound (SMILES): COc1cc2nc(-c3cc(OC(F)(F)F)cc(C(N)=O)c3)nc(N3CCOCC3)c2cc1OC
InChIKey: JBVPCMMERZJZFC-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of p110beta/p85alpha (unknown origin) using L-alpha-phosphatidylinositol incubated for 40 mins by ADP depletion detection based luciferase assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 478.43, ALogP 3.15, HBA 8, HBD 1, PSA 109.03, QED 0.58
Compound (SMILES): COc1cc2nc(-c3cc(O)cc(C(N)=O)c3)nc(N3CCOCC3)c2cc1OC
InChIKey: ZEETVDFZYSVSGW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of p110alpha/p85alpha (unknown origin) using L-alpha-phosphatidylinositol incubated for 40 mins by ADP depletion detection based luciferase assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 410.43, ALogP 1.96, HBA 8, HBD 2, PSA 120.03, QED 0.65
Compound (SMILES): COc1cc2nc(-c3cc(OC(F)(F)F)cc(C(N)=O)c3)nc(N3CCOCC3)c2cc1OC
InChIKey: JBVPCMMERZJZFC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of p110alpha/p85alpha (unknown origin) using L-alpha-phosphatidylinositol incubated for 40 mins by ADP depletion detection based luciferase assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 478.43, ALogP 3.15, HBA 8, HBD 1, PSA 109.03, QED 0.58
Compound (SMILES): Cl.NC1CC1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VKBNZZXUIASQRX-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1/CoREST expressed in Escherichia coli using histone H3 peptide monomethylated at Lys4 as substrate by peroxidase-coupled assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCCO2
InChIKey: GMADWNPCEACLQD-LICLKQGHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 327.3, ALogP 2.13, HBA 6, HBD 1, PSA 103.06, QED 0.53
Compound (SMILES): Br.CCOC(=O)c1ccc(/N=c2\scc(C)n2CC)cc1
InChIKey: ASYSTZNYVWHDKS-YFKNTREVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.39, ALogP 3.29, HBA 5, HBD 0, PSA 43.59, QED 0.81
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: RZRLAAXGGSJAGU-LPYMAVHISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 404.38, ALogP 3.32, HBA 6, HBD 3, PSA 133.93, QED 0.33
Compound (SMILES): Cc1ccc(-n2ncc(C#N)c2/N=C/N2CCCCCC2)cc1
InChIKey: NRIDBKMYRRMJJH-XSFVSMFZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.4, ALogP 3.59, HBA 4, HBD 0, PSA 57.21, QED 0.64
Compound (SMILES): C/C(=N/NC(=O)c1ccc(C)s1)c1cccc(NC(=O)COc2ccc(Cl)cc2Cl)c1
InChIKey: JZZQWWHBWWWTOF-WGARJPEWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 476.39, ALogP 5.53, HBA 5, HBD 2, PSA 79.79, QED 0.35
Compound (SMILES): COc1cc(/C=N/N=C2/SCC(=O)N2c2ccc(O)cc2)ccc1O
InChIKey: KCQPMBIHCDPQBJ-JCAVOIIISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.39, ALogP 2.58, HBA 7, HBD 2, PSA 94.72, QED 0.65
Compound (SMILES): CCOC(=O)Cc1csc(N/N=C\c2cccc(Br)c2)n1
InChIKey: FOZXHQJTPSUIEJ-PXNMLYILSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.26, ALogP 3.46, HBA 6, HBD 1, PSA 63.58, QED 0.48
Compound (SMILES): CCCc1nn(-c2nc3ccccc3s2)c(O)c1/C=N/CC(C)C
InChIKey: KHYYSODBEADYEH-YBFXNURJSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.47, ALogP 4.22, HBA 6, HBD 1, PSA 63.3, QED 0.68
Compound (SMILES): COc1cc(/C=N/Nc2nc(C)cc(O)n2)cc(OC)c1O
InChIKey: GJFQKDBQPDCNHZ-VIZOYTHASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 304.31, ALogP 1.66, HBA 8, HBD 3, PSA 109.09, QED 0.57
Compound (SMILES): CCN(CC)c1ccc(/C=c2\sc3nnc(-c4ccccc4Cl)n3c2=O)cc1
InChIKey: ACQINELRTJJBKZ-AQTBWJFISA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.93, ALogP 3.87, HBA 6, HBD 0, PSA 50.5, QED 0.5
Compound (SMILES): Cc1cc(Br)c(OCc2ccc(C(=O)N/N=C3\CC4CC=CC34)cc2)c(Br)c1
InChIKey: FPVBOIBRAJSZDR-LKUDQCMESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 504.22, ALogP 5.78, HBA 3, HBD 1, PSA 50.69, QED 0.41
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2ccc(O)cc2)c(C)n1CC(C)C
InChIKey: NJQRJIUOPABASE-VXLYETTFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.4, ALogP 3.23, HBA 4, HBD 2, PSA 66.62, QED 0.66