lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
InChIKey: MUQUYTSLDVKIOF-CHJKCJHBSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 666.91, ALogP 5.48, HBA 4, HBD 2, PSA 46.94, QED 0.32
Compound (SMILES): C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
InChIKey: MUQUYTSLDVKIOF-CHJKCJHBSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 666.91, ALogP 5.48, HBA 4, HBD 2, PSA 46.94, QED 0.32
Compound (SMILES): C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
InChIKey: MUQUYTSLDVKIOF-CHJKCJHBSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 666.91, ALogP 5.48, HBA 4, HBD 2, PSA 46.94, QED 0.32
Compound (SMILES): C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
InChIKey: MUQUYTSLDVKIOF-CHJKCJHBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 666.91, ALogP 5.48, HBA 4, HBD 2, PSA 46.94, QED 0.32
Compound (SMILES): C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
InChIKey: MUQUYTSLDVKIOF-CHJKCJHBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 666.91, ALogP 5.48, HBA 4, HBD 2, PSA 46.94, QED 0.32
Compound (SMILES): C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
InChIKey: MUQUYTSLDVKIOF-CHJKCJHBSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 666.91, ALogP 5.48, HBA 4, HBD 2, PSA 46.94, QED 0.32
Compound (SMILES): C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
InChIKey: MUQUYTSLDVKIOF-CHJKCJHBSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 666.91, ALogP 5.48, HBA 4, HBD 2, PSA 46.94, QED 0.32
Compound (SMILES): C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
InChIKey: MUQUYTSLDVKIOF-CHJKCJHBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 666.91, ALogP 5.48, HBA 4, HBD 2, PSA 46.94, QED 0.32
Compound (SMILES): C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
InChIKey: MUQUYTSLDVKIOF-CHJKCJHBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 666.91, ALogP 5.48, HBA 4, HBD 2, PSA 46.94, QED 0.32
Compound (SMILES): C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
InChIKey: MUQUYTSLDVKIOF-CHJKCJHBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 666.91, ALogP 5.48, HBA 4, HBD 2, PSA 46.94, QED 0.32
Compound (SMILES): C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
InChIKey: MUQUYTSLDVKIOF-CHJKCJHBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 666.91, ALogP 5.48, HBA 4, HBD 2, PSA 46.94, QED 0.32
Compound (SMILES): C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
InChIKey: MUQUYTSLDVKIOF-CHJKCJHBSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 666.91, ALogP 5.48, HBA 4, HBD 2, PSA 46.94, QED 0.32
Compound (SMILES): C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
InChIKey: MUQUYTSLDVKIOF-CHJKCJHBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 666.91, ALogP 5.48, HBA 4, HBD 2, PSA 46.94, QED 0.32
Compound (SMILES): C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
InChIKey: MUQUYTSLDVKIOF-CHJKCJHBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 666.91, ALogP 5.48, HBA 4, HBD 2, PSA 46.94, QED 0.32
Compound (SMILES): C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
InChIKey: MUQUYTSLDVKIOF-CHJKCJHBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 666.91, ALogP 5.48, HBA 4, HBD 2, PSA 46.94, QED 0.32
Compound (SMILES): C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
InChIKey: MUQUYTSLDVKIOF-CHJKCJHBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 666.91, ALogP 5.48, HBA 4, HBD 2, PSA 46.94, QED 0.32
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)c(F)c1
InChIKey: MOBGLSPZTAMCCO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of biotin-labelled SRC-1 peptide recruitment preincubated for 15 mins followed by biotin-labelled SRC-1 peptide addition and measured after overnight incubation by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 463.77, ALogP 5.3, HBA 5, HBD 1, PSA 85.08, QED 0.42
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccccc2Cl)cc1
InChIKey: XUCJKCQTBJEHFS-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 347.83, ALogP 4.17, HBA 1, HBD 1, PSA 32.98, QED 0.56
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: RLAXHUGRQALCNK-WPGJWXSHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition Assay: Compounds were tested for their ability to inhibit recombinant soluble epoxide hydrolase (sEH) protein. The assay utilizes (3-Phhenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphthalen-2-yl)-methyl ester (PHOME), a sensitive substrate for sEH that can be used to monitor the activity of both human and murine enzymes. Hydrolysis of the substrate epoxide yields a highly fluorescent product, 6-methoxy-2-Naphthaldehyde, which can be monitored at excitation and emission wavelengths of 330 and 465 nm, respectively. See Wolf et al., Anal Biochem 355:71-80, 2006 PMID: 16729954. Human recombinant sEH was incubated with substrate and compounds ranging in concentration from 0.1 to 1000 nM.
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 455.6, ALogP 3.59, HBA 4, HBD 5, PSA 144.83, QED 0.14
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCCCP(=O)(O)O
InChIKey: JKXIVXQMROVGHA-XQRVVYSFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition Assay: Compounds were tested for their ability to inhibit recombinant soluble epoxide hydrolase (sEH) protein. The assay utilizes (3-Phhenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphthalen-2-yl)-methyl ester (PHOME), a sensitive substrate for sEH that can be used to monitor the activity of both human and murine enzymes. Hydrolysis of the substrate epoxide yields a highly fluorescent product, 6-methoxy-2-Naphthaldehyde, which can be monitored at excitation and emission wavelengths of 330 and 465 nm, respectively. See Wolf et al., Anal Biochem 355:71-80, 2006 PMID: 16729954. Human recombinant sEH was incubated with substrate and compounds ranging in concentration from 0.1 to 1000 nM.
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 376.48, ALogP 4.33, HBA 2, HBD 4, PSA 98.66, QED 0.18
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCCCS(=O)(=O)O
InChIKey: XFXANLGIPIXNNO-XQRVVYSFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition Assay: Compounds were tested for their ability to inhibit recombinant soluble epoxide hydrolase (sEH) protein. The assay utilizes (3-Phhenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphthalen-2-yl)-methyl ester (PHOME), a sensitive substrate for sEH that can be used to monitor the activity of both human and murine enzymes. Hydrolysis of the substrate epoxide yields a highly fluorescent product, 6-methoxy-2-Naphthaldehyde, which can be monitored at excitation and emission wavelengths of 330 and 465 nm, respectively. See Wolf et al., Anal Biochem 355:71-80, 2006 PMID: 16729954. Human recombinant sEH was incubated with substrate and compounds ranging in concentration from 0.1 to 1000 nM.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 376.56, ALogP 4.04, HBA 3, HBD 3, PSA 95.5, QED 0.22
Compound (SMILES): CC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: MGEZPYCZSTXOIT-CNYIRLTGSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 319.31, ALogP -2.43, HBA 7, HBD 6, PSA 156.55, QED 0.32
Compound (SMILES): O=C(O)c1cc(=O)c2c(CCC(O)CCc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1
InChIKey: ZBNMDLBBOZONBY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HEK293T cells co-expressing beta-arrestin2 assessed as induction of beta-arrestin2 recruitment by BRET assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 464.43, ALogP 3.22, HBA 7, HBD 3, PSA 155.25, QED 0.36
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12
InChIKey: FNRWBCFHAFTTQU-WJYFWIIUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 692.9, ALogP 3.69, HBA 7, HBD 4, PSA 152.94, QED 0.18
Compound (SMILES): CCNC(=N)NCCCCCCN1CCCCCCCCNC(=N)NC1=O
InChIKey: GPSJATDEIKKSDH-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Hypocrea rufa
UniProt: D2K848
Assay: Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophotometry
Measurement: Ki = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 381.57, ALogP 2.57, HBA 3, HBD 6, PSA 116.13, QED 0.22
Compound (SMILES): C/C=C/CNC(=N)NCCCCCCN1CCCCCCCCNC(=N)NC1=O
InChIKey: MQRCCZWQVAUFHV-NSCUHMNNSA-N
Target: Chitinase (SINGLE PROTEIN), Hypocrea rufa
UniProt: D2K848
Assay: Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophotometry
Measurement: Ki = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.61, ALogP 3.13, HBA 3, HBD 6, PSA 116.13, QED 0.15
Compound (SMILES): C=C(C)CNC(=N)NCCCCCCN1CCCCCCCCNC(=N)NC1=O
InChIKey: SVXUBIJUBAIEGF-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Hypocrea rufa
UniProt: D2K848
Assay: Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophotometry
Measurement: Ki = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 407.61, ALogP 3.13, HBA 3, HBD 6, PSA 116.13, QED 0.15
Compound (SMILES): C#CCNC(=N)NCCCCCCN1CCCCCCCCNC(=N)NC1=O
InChIKey: MEWLYRCWBOTUEL-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Hypocrea rufa
UniProt: D2K848
Assay: Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophotometry
Measurement: Ki = 31300 nM (pChEMBL 4.5)
Descriptors: MW 391.56, ALogP 2.18, HBA 3, HBD 6, PSA 116.13, QED 0.16
Compound (SMILES): CNc1nc(-c2ccccc2)[n+](-c2ccccc2)s1
InChIKey: FFUBTEITUNMMOK-UHFFFAOYSA-O
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia coli BL21/DE3 assessed as inhibition of actin fiber growth pre-incubated for 30 mins before polymerized actin addition and followed by Alexa fluro 488 phalloidin addition and measured after 1 hr under dark condition
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 268.37, ALogP 3.13, HBA 3, HBD 1, PSA 28.8, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O
InChIKey: BSPZFJDYQHDZNR-HTCLRFROSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro preincubated for 30 mins followed by addition of (Dabcyl)KTSAVLQSGFRKM(Glu) peptide substrate and measured after 1.5 hrs by FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 485.56, ALogP 0.54, HBA 7, HBD 5, PSA 171.13, QED 0.28
Compound (SMILES): CC(C)C[C@H](NP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LSBJYKCMZGPGPG-SFTDATJTSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 505.51, ALogP 2.87, HBA 5, HBD 5, PSA 154.06, QED 0.26
Compound (SMILES): COc1cccc(C(=O)NC2C(O)[C@@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H]([n+]4ccc(C(N)=O)cc4)C(O)C3O)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1
InChIKey: SYQJJJLLKFPWON-ZQUZFXMUSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibitory concentration of compound against glyceraldehyde-3-phosphate dehydrogenase was determined
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 936.77, ALogP 0.98, HBA 19, HBD 7, PSA 325.2, QED 0.05
Compound (SMILES): Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCC[n+]1c(N)n(Cc2ccccc2)c2ccccc21.O=C([O-])C(=O)[O-]
InChIKey: VLBIDOMUJPAYNY-UHFFFAOYSA-N
Target: HPr kinase/phosphorylase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34483
Assay: Inhibition of histidine containing protein in kinase assay
Measurement: EC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 516.69, ALogP 5.3, HBA 4, HBD 2, PSA 69.66, QED 0.19
Compound (SMILES): CCCCCCCCCCCC[n+]1c(N)n(Cc2ccccc2)c2ccccc21.O=C([O-])C(=O)O
InChIKey: VJUSTJPDOPPMDG-UHFFFAOYSA-N
Target: HPr kinase/phosphorylase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34483
Assay: Inhibition of histidine containing protein in kinase assay
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 392.61, ALogP 6.48, HBA 2, HBD 1, PSA 34.83, QED 0.26
Compound (SMILES): Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCCCC[n+]1c(N)n(Cc2ccccc2)c2ccccc21.O=C([O-])C(=O)[O-]
InChIKey: QEOIRLASLSZTPT-UHFFFAOYSA-N
Target: HPr kinase/phosphorylase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34483
Assay: Inhibition of histidine containing protein in kinase assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 558.77, ALogP 6.47, HBA 4, HBD 2, PSA 69.66, QED 0.13
Compound (SMILES): CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCC[N+](C)(C)C)C(=O)[O-]
InChIKey: NOSQAJGISWGCEY-JFBXQDQPSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 310.44, ALogP 1.05, HBA 3, HBD 1, PSA 69.23, QED 0.39
Compound (SMILES): COC(=O)C1=CO[C@@H](C)[C@H]2C[n+]3ccc4c([nH]c5ccccc54)c3C[C@H]12
InChIKey: WYTGDNHDOZPMIW-VBNZEHGJSA-O
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 349.41, ALogP 2.87, HBA 3, HBD 1, PSA 55.2, QED 0.54
Compound (SMILES): CCCCCCCCCCCS(=O)(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: CQNMZDKGSRPDAC-QGZVFWFLSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of [14C]palmitoyl-CoA and carnitine binding to carnitine palmitoyltransferase I from rat liver mitochondria
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 378.58, ALogP 1.65, HBA 4, HBD 1, PSA 86.3, QED 0.33
Compound (SMILES): CCCCCCCCCCCS(=O)(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: CQNMZDKGSRPDAC-KRWDZBQOSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of [14C]palmitoyl-CoA and carnitine binding to carnitine palmitoyltransferase I from rat liver mitochondria
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.58, ALogP 1.65, HBA 4, HBD 1, PSA 86.3, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: BMZYTDRMCBZVNH-FQEVSTJZSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of [14C]palmitoyl-CoA and carnitine binding to carnitine palmitoyltransferase I from rat liver mitochondria
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 399.62, ALogP 3.2, HBA 3, HBD 2, PSA 81.26, QED 0.27
Compound (SMILES): CCCCCCCCCCCCNC(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: HVTUFPMGXLABSX-SFHVURJKSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of [14C]palmitoyl-CoA and carnitine binding to carnitine palmitoyltransferase I from rat liver mitochondria
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 371.57, ALogP 2.42, HBA 3, HBD 2, PSA 81.26, QED 0.32
Compound (SMILES): CCCCCCCCCCCNC(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: LBXITKQZOZNVQI-KRWDZBQOSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of [14C]palmitoyl-CoA and carnitine binding to carnitine palmitoyltransferase I from rat liver mitochondria
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 357.54, ALogP 2.03, HBA 3, HBD 2, PSA 81.26, QED 0.35
Compound (SMILES): CCCCCCCNC(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: GMDMVIVFFXESDQ-ZDUSSCGKSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of [14C]palmitoyl-CoA and carnitine binding to carnitine palmitoyltransferase I from rat liver mitochondria
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 301.43, ALogP 0.47, HBA 3, HBD 2, PSA 81.26, QED 0.43
Compound (SMILES): CCCCCCCCOC(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: ZTANFHVWOWCBLM-AWEZNQCLSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of [14C]palmitoyl-CoA and carnitine binding to carnitine palmitoyltransferase I from rat liver mitochondria
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 316.44, ALogP 1.29, HBA 4, HBD 1, PSA 78.46, QED 0.43
Compound (SMILES): CCCCCCCCCNC(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: JSALLKVJVSPQDX-HNNXBMFYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of [14C]palmitoyl-CoA and carnitine binding to carnitine palmitoyltransferase I from rat liver mitochondria
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 329.49, ALogP 1.25, HBA 3, HBD 2, PSA 81.26, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)NCCN)C1CCCC1
InChIKey: CYVZGBDXHJCJDZ-ACRCOBMYSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to CBX7 (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 757.8, ALogP 2.41, HBA 6, HBD 6, PSA 171.52, QED 0.1
Compound (SMILES): CC(=O)N[C@H]1[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3OS(=O)(=O)O)[C@H]2NC(C)=O)[C@H](O)[C@H]1OS(=O)(=O)O
InChIKey: KOHXNOBSRWYDMA-ZEOFCFEKSA-N
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 (unknown origin) assessed as change in luminance intensity at at 25 degC by SPR imaging sensor method
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1539.51
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]3[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc4cccc(NC(=O)CCCCC5CCSS5)c4)[C@@H]3NC(C)=O)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CPABBJMFMXEDQE-OGVOPTGVSA-N
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 (unknown origin) assessed as change in luminance intensity at at 25 degC by SPR imaging sensor method
Measurement: Kd = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1539.51
Compound (SMILES): Cc1ncc(Cn2cc(CCOP(=O)(O)OP(=O)(O)O)nn2)c(N)n1
InChIKey: OUYZWZMXDQIZLB-UHFFFAOYSA-N
Target: Pyruvate decarboxylase (SINGLE PROTEIN), Zymomonas mobilis subsp. mobilis
UniProt: P06672
Assay: Inhibition of Zymomonas mobilis pyruvate decarboxylase incubated for 3 mins using pyruvate as substrate in presence of TPP by spectrophotometric analysis
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 394.22, ALogP -0.22, HBA 10, HBD 4, PSA 195.8, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: GRWPYOFRVUAZMP-OHXBPSTBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 1 of human neuroblastoma SK-N-MC cells
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 3538.04
Compound (SMILES): CCCCNc1ccc(C(=O)OCC[N+](C)(C)CCCN)cc1
InChIKey: QXDCQICQQSQQFK-UHFFFAOYSA-O
Target: Cyclic nucleotide-gated channel alpha-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q00194
Assay: Apparent dissociation constant against Cyclic nucleotide gated channel alpha 1 at +40 mV
Measurement: Kd = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 322.47, ALogP 2.48, HBA 4, HBD 2, PSA 64.35, QED 0.37
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CC=NN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1
InChIKey: CNJAQZNMCGQWSY-MSOLQXFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by chromogenic assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 457.54, ALogP 0.58, HBA 7, HBD 5, PSA 173.86, QED 0.25
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCC[N+](C)(C)CCO)C(=O)[O-]
InChIKey: LZXNOKQBOBWIFK-DHDCSXOGSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 340.46, ALogP 0.41, HBA 4, HBD 2, PSA 89.46, QED 0.32
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCCCC[N+](C)(C)Cc1ccccc1)C(=O)[O-]
InChIKey: OFXLNPOJWCZAOJ-JWGURIENSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 414.59, ALogP 3.4, HBA 3, HBD 1, PSA 69.23, QED 0.31
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCC[N+](C)(C)C)C(=O)[O-]
InChIKey: NOSQAJGISWGCEY-UVTDQMKNSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 310.44, ALogP 1.05, HBA 3, HBD 1, PSA 69.23, QED 0.39
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCC[n+]1ccccc1)C(=O)[O-]
InChIKey: CLCVEWPDMMVFQY-YBEGLDIGSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 330.43, ALogP 1.33, HBA 3, HBD 1, PSA 73.11, QED 0.42
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCCCC[N+](C)(C)C)C(=O)[O-]
InChIKey: FTUCUIIYDWCVDA-VBKFSLOCSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 338.49, ALogP 1.83, HBA 3, HBD 1, PSA 69.23, QED 0.35
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1ccccc1Cl)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XTEFFVOKISRNLV-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PubChem BioAssay. PLD1 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  2300 nM (pChEMBL 5.638000011444092)
Descriptors: MW 477.01, ALogP 3.65, HBA 4, HBD 2, PSA 64.68, QED 0.57
Compound (SMILES): CCn1c(C)cc(C(=O)CSc2ccc(NC(C)=O)cc2)c1C
InChIKey: IWGIGWVBRRPGPC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: PubChem BioAssay. Potency at mGlu7 using calcium mobilization.   (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 4.06, HBA 4, HBD 1, PSA 51.1, QED 0.64
Compound (SMILES): Fc1ccc2nc(-c3ccccc3)cc(NCCCN3CCCCC3)c2c1
InChIKey: SIXZZLZLZIFGLV-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 363.48, ALogP 5.33, HBA 3, HBD 1, PSA 28.16, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIKey: OVPRELLQZCOJCZ-MDWZMJQESA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 receptor via a luminescent beta-arrestin assa.   (Class of assay: confirmatory) 
Measurement: IC50 = 9.36 nM (pChEMBL 8.029999732971191)
Descriptors: MW 441.41, ALogP 5.1, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1cc2ccccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MOZABQSEDMICAH-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. Discovery of PLD2 inhibitors using the Purified Enzyme Concentration Response Assay.   (Class of assay: confirmatory) 
Measurement: IC50  940 nM (pChEMBL 6.0269999504089355)
Descriptors: MW 432.53, ALogP 1.72, HBA 5, HBD 3, PSA 93.36, QED 0.55
Compound (SMILES): COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1N1CCCCC1
InChIKey: BGLAMEXMBJAJBI-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C129
Assay: PubChem BioAssay. MLPCN IRAP Measured in Biochemical System Using Plate Reader - 7016-03_Inhibitor_Dose_DryPowder_Activity_Set3.   (Class of assay: confirmatory) 
Measurement: AC50 = 76960 nM (pChEMBL 4.110000133514404)
Descriptors: MW 458.46, ALogP 4.2, HBA 5, HBD 2, PSA 95.94, QED 0.67
Compound (SMILES): CCNC1=NC(c2ccccc2C(F)(F)F)C(C(=O)OC)=C(C)N1Cc1ccc(C(F)(F)F)cc1
InChIKey: UCHUJHSCIFFHJT-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 499.46, ALogP 5.69, HBA 5, HBD 1, PSA 53.93, QED 0.42
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(C(=S)Nc3cccnc3)CC2)c1
InChIKey: CYBXHIBLYZFAMJ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.41, ALogP 3.62, HBA 3, HBD 1, PSA 31.4, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: DHAIPOMEYDHKKM-DHZHZOJOSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 receptor via a luminescent beta-arrestin assa.   (Class of assay: confirmatory) 
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 374.44, ALogP 2.37, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2CC1CC1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GEEXBDDFHQSQIW-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PubChem BioAssay. PLD1 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 406.53, ALogP 2.2, HBA 4, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(OC2CCCCC2O)cc1
InChIKey: FTIXUILRMBSXNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Effect on neuropeptide Y-mediated displacement of 125I-pancreatic polypeptide from human C-terminal eYFP-tagged NY4 receptor expressed in HEK293 cell membranes assessed as neuropeptide Y pKi at 30 uM after 5 hrs by by scintillation counting (Rvb = 7.9 +/- 0.2 No_unit)
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 248.37, ALogP 3.67, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: KASGMCQHKWTZQF-JXMROGBWSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 receptor via a luminescent beta-arrestin assa.   (Class of assay: confirmatory) 
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 392.43, ALogP 2.51, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)cc1
InChIKey: XSUVKKAGEGBNBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: PubChem BioAssay. Potency at mGlu7 using calcium mobilization.   (Class of assay: confirmatory) 
Measurement: EC50  2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 412.58, ALogP 5.34, HBA 5, HBD 1, PSA 51.1, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: BTMHODTXWMZDEF-XBXARRHUSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 receptor via a luminescent beta-arrestin assa.   (Class of assay: confirmatory) 
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 409.74, ALogP 5, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): Clc1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)cc1.O=CO
InChIKey: WVOPNEZCGGBHDI-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 379.94, ALogP 5.84, HBA 3, HBD 1, PSA 28.16, QED 0.54
Compound (SMILES): O=C(CCc1ccc(F)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: MWBYPHPGPXKCDV-SFQUDFHCSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 receptor via a luminescent beta-arrestin assa.   (Class of assay: confirmatory) 
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 402.49, ALogP 2.9, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccc(OC)cc2)=NC1c1ccccc1
InChIKey: YESOLRROWNDBEF-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 523.56, ALogP 5.86, HBA 6, HBD 1, PSA 63.16, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1F)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: CWGRRTLCUWHDLB-KRXBUXKQSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 receptor via a luminescent beta-arrestin assa.   (Class of assay: confirmatory) 
Measurement: IC50 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 532.23, ALogP 3.9, HBA 3, HBD 0, PSA 57.69, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: WRAZIYPPSMIXLK-JLHYYAGUSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 receptor via a luminescent beta-arrestin assa.   (Class of assay: confirmatory) 
Measurement: IC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 424.5, ALogP 3.53, HBA 3, HBD 0, PSA 57.69, QED 0.6
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2cccc(C(F)(F)F)c2)=NC1c1ccc(C(F)(F)F)cc1
InChIKey: QEPPBEGHVVJSNW-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 629.52, ALogP 7.89, HBA 5, HBD 1, PSA 53.93, QED 0.22
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccncc3)CC2)c1
InChIKey: ITLPIAAGIQAGRA-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human liver N-terminal His6-tagged PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3 -phosphoglycerate as substarte measured at 20 mins by resazurin based diaphorase coupled assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 327.46, ALogP 2.61, HBA 4, HBD 1, PSA 44.29, QED 0.86
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GSNKSLMGWRDHJH-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PubChem BioAssay. PLD1 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 443.55, ALogP 2.39, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCC2CC2)=NC1c1ccc(F)cc1
InChIKey: HQDJZFWOTDSOGH-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 475.49, ALogP 5.2, HBA 5, HBD 1, PSA 53.93, QED 0.46
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccc(C(F)(F)F)cc2)C(NCc2ccccc2C(F)(F)F)=NC1c1ccc(F)cc1
InChIKey: XYHBBPKXJGCQDN-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 579.52, ALogP 7.01, HBA 5, HBD 1, PSA 53.93, QED 0.25
Compound (SMILES): COC(=O)C1=C(C)N(C)C(NCc2ccccc2C(F)(F)F)=NC1c1cccc(F)c1
InChIKey: YVTFACVSMPLGEM-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 435.42, ALogP 4.42, HBA 5, HBD 1, PSA 53.93, QED 0.57
Compound (SMILES): c1ccc(-c2cc(NCCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: UUCHZVXLNVRFIC-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 347.46, ALogP 4.04, HBA 4, HBD 1, PSA 37.39, QED 0.68
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccc2ccccc12)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MKLFERIFRRCFIN-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PubChem BioAssay. PLD1 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  1050 nM (pChEMBL 5.979000091552734)
Descriptors: MW 492.62, ALogP 4.15, HBA 4, HBD 2, PSA 64.68, QED 0.42
Compound (SMILES): Cc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: CEWMFCSXOXUMBL-IZZDOVSWSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 receptor via a luminescent beta-arrestin assa.   (Class of assay: confirmatory) 
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 449.37, ALogP 3.3, HBA 3, HBD 0, PSA 57.69, QED 0.67
Compound (SMILES): Fc1cccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)c1.O=CO
InChIKey: KKFZMEIXUPZUAO-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 363.48, ALogP 5.33, HBA 3, HBD 1, PSA 28.16, QED 0.6
Compound (SMILES): Cc1cc(C)cc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)c1
InChIKey: CPMZDOKDONUIPE-VMPITWQZSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 receptor via a luminescent beta-arrestin assa.   (Class of assay: confirmatory) 
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 413.36, ALogP 4.42, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1
InChIKey: WDDOFDFZFONIAT-IZZDOVSWSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 receptor via a luminescent beta-arrestin assa.   (Class of assay: confirmatory) 
Measurement: IC50 = 7.67 nM (pChEMBL 8.119999885559082)
Descriptors: MW 388.46, ALogP 2.68, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WWMBOJKSOUCORC-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PubChem BioAssay. PLD1 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  3150 nM (pChEMBL 5.501999855041504)
Descriptors: MW 450.52, ALogP 1.86, HBA 5, HBD 3, PSA 93.36, QED 0.53
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccc(C(F)(F)F)cc2)C(NCc2ccccc2C(F)(F)F)=NC1c1cccc(Cl)c1
InChIKey: JAEZKAXWKYTEMD-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 595.97, ALogP 7.53, HBA 5, HBD 1, PSA 53.93, QED 0.24
Compound (SMILES): c1ccc(-c2nc(NCCN3CCCC3)c3ccccc3n2)cc1
InChIKey: WQQOFYNHQPRAIT-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 318.42, ALogP 3.8, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(C(=O)O)cc3)CC2)c1
InChIKey: YILNQPLXEQQZIT-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.48, ALogP 2.92, HBA 4, HBD 2, PSA 68.7, QED 0.81