lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: JOMFZGFUHNEYJM-BJKOFHAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 497.53, ALogP 3.81, HBA 8, HBD 1, PSA 117.23, QED 0.55
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c1
InChIKey: UPCAWNYZCORUSO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Gene Reporter Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2 in a Thyroid Receptor Assay. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 434.43, ALogP 2.38, HBA 8, HBD 1, PSA 149.75, QED 0.3
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cccc3cccnc23)c(C)c1
InChIKey: IVESLTHGGMMWTQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.42, ALogP 3.96, HBA 3, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)c3ncccc23)cc1
InChIKey: AVTCXIWRRFKOKH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 467.57, ALogP 4.45, HBA 5, HBD 2, PSA 105.23, QED 0.44
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: FSASAUKVKFZKJM-AWEZNQCLSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 365.36, ALogP 1.06, HBA 5, HBD 4, PSA 141, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nc(Nc3cc(Cl)ccc3O)nc3ccccc23)CC1
InChIKey: TWGZFJFLAXFGDI-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified N370S Glucocerebrosidase. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 530.44, ALogP 4.9, HBA 7, HBD 2, PSA 98.66, QED 0.35
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)Nc3cccc4cccnc34)ccc21
InChIKey: MEYQDWAOCLDIAW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 414.44, ALogP 3.81, HBA 5, HBD 1, PSA 93.2, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cc(O)cc2cccnc12)c1ccc(Cl)s1
InChIKey: JJLXMIHSIBDIDE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 340.81, ALogP 3.46, HBA 5, HBD 2, PSA 79.29, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1[N+](=O)[O-]
InChIKey: IEJLCCKVLYGYLD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Gene Reporter Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2 in a Thyroid Receptor Assay. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.4, ALogP 1.14, HBA 8, HBD 1, PSA 152.99, QED 0.42
Compound (SMILES): O=c1[nH]c2ccc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc2[nH]c1=O
InChIKey: XZBAWVIBGQUVGL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 508.53, ALogP -0.32, HBA 8, HBD 2, PSA 158.94, QED 0.45
Compound (SMILES): Cc1[nH]c(/C=C2/C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCCC1CN1CCCC1
InChIKey: OYONTEXKYJZFHA-LFVJCYFKSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 641.62, ALogP 6.11, HBA 5, HBD 2, PSA 102.58, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(OC)cc3cccnc23)cc1
InChIKey: LLAGJSXFBPJKGO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.39, ALogP 3.05, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): Cc1ccc2nsnc2c1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: WWOSUMKIIWMTPX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.43, ALogP 3.35, HBA 6, HBD 1, PSA 84.84, QED 0.61
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: FSASAUKVKFZKJM-CQSZACIVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 365.36, ALogP 1.06, HBA 5, HBD 4, PSA 141, QED 0.57
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: FVEDETFZSIPJEW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 299.36, ALogP 2.62, HBA 4, HBD 2, PSA 85.08, QED 0.73
Compound (SMILES): O=S(=O)(Nc1cc(O)cc2cccnc12)c1ccc(Br)s1
InChIKey: AXCGZYGVGWLASK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.26, ALogP 3.57, HBA 5, HBD 2, PSA 79.29, QED 0.72
Compound (SMILES): CCC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: OKEYLXGAJZVHLC-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 464.54, ALogP 2.87, HBA 7, HBD 1, PSA 132.68, QED 0.37
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc2ccccc2c1
InChIKey: MAZMYJGUAOTQGL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 334.4, ALogP 4.19, HBA 3, HBD 1, PSA 59.06, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1[N+](=O)[O-]
InChIKey: SWAQWSCZKIGHGZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Protein Interaction Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Alpha Screen. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 480.8, ALogP 3.47, HBA 7, HBD 1, PSA 132.68, QED 0.38
Compound (SMILES): CC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: NGWLUMJRYXLLMK-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64582 nM (pChEMBL 4.190000057220459)
Descriptors: MW 450.51, ALogP 2.48, HBA 7, HBD 1, PSA 132.68, QED 0.4
Compound (SMILES): COc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ncccc2c1
InChIKey: RLZJNPJCERRTFV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.36, ALogP 2.95, HBA 6, HBD 1, PSA 111.43, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: OPFFFQUOJSIVMK-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 314.37, ALogP 3.04, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(=O)NO
InChIKey: MAVDNGWEBZTACC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Enzyme Assay: The molecules are tested in dose-response studies on the following enzymes MMP1, MMP3, MMP9, ADAMS and ADAM10 according to the same protocol as that described for the TACE enzyme in example 28 but with different substrates (MMP R&D system reference: P126-990 and ADAM R&D system reference: ES003).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.51, ALogP 0.45, HBA 7, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2C(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: QZUGMNXETPARLI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 517.55, ALogP 6.19, HBA 5, HBD 2, PSA 88.16, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1
InChIKey: QDCJDYWGYVPBDO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human NB-4 cells assessed as inhibition of G-CSF induced STAT3 phosphorylation incubated for 60 mins by western blot assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 471.53, ALogP 5.88, HBA 5, HBD 3, PSA 95.86, QED 0.28
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2CC2)ccc1-c1ccsc1
InChIKey: CCAWRGNYALGPQH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type IDH1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.52, ALogP 5.52, HBA 4, HBD 3, PSA 87.3, QED 0.43
Compound (SMILES): C[C@H](N)C12CC3CC(CC(C3)C1)C2
InChIKey: UBCHPRBFMUDMNC-JKJWBTBISA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Binding affinity to C-terminal amidated influenza A virus A/Udorn/72 (H3N2) M2 transmembrane domain (22 to 46 residues) in DPC micelles at pH 8 assessed as dissociation constant by ITC analysis
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 179.31, ALogP 2.55, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OWJJBQYIPYVYTR-NSOBERRGSA-N
Target: Apical membrane antigen 1 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q7KQK5
Assay: Binding affinity to Plasmodium falciparum 3D7 AMA1 (108 to 434) expressed in Escherichia coli BL21(DE3) by SPR analysis
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 2367.9
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)cc1
InChIKey: JKGJLUCJLNJXKG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.67, ALogP 4.09, HBA 7, HBD 1, PSA 115.63, QED 0.41
Compound (SMILES): C=CCOC(=O)/C(C#N)=C/c1cc(Br)c(O)c(OC)c1
InChIKey: PRQMVINTAOQQLP-BJMVGYQFSA-N
Target: Protein tyrosine phosphatase type IVA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93096
Assay: Inhibition of PRL1 (unknown origin) using DiFMUP as fluorogenic phosphate substrate assessed as DiFMUP dephosphorylation
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 338.16, ALogP 2.8, HBA 5, HBD 1, PSA 79.55, QED 0.39
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)OC(C)C)cc(Br)c1O
InChIKey: PGEHNSOQXOGUJN-ONNFQVAWSA-N
Target: Protein tyrosine phosphatase type IVA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93096
Assay: Inhibition of PRL1 (unknown origin) using DiFMUP as fluorogenic phosphate substrate assessed as DiFMUP dephosphorylation
Measurement: IC50 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 340.17, ALogP 3.02, HBA 5, HBD 1, PSA 79.55, QED 0.52
Compound (SMILES): Nc1c[nH]c(=O)c2cc(-c3ccccc3)sc12
InChIKey: FBVOPOZVLBHOHR-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93096
Assay: Inhibition of full length human fusion His6 tagged PRL1 expressed in Escherichia coli using TAMRA-Thr-Ala-Asp-Ile-Tyr(PO3H2)-Glu-NH2 substrate by immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 242.3, ALogP 2.84, HBA 3, HBD 2, PSA 58.88, QED 0.69
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: DVDBEYNANPBGPM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 462.81, ALogP 5.56, HBA 3, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(Cl)cc2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: LOUUYASGVWWLFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of Gal4-tagged PPARdelta ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 462.81, ALogP 5.56, HBA 3, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: WGEMFYPGQRNTAS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of Gal4-tagged PPARdelta ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.39, ALogP 4.84, HBA 3, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): O=C(O)CCc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: XDZNFDLKOADAIR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of Gal4-tagged PPARdelta ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 456.42, ALogP 5.23, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: HLJNMNGILDJVBV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of Gal4-tagged PPARdelta ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 450.49, ALogP 5.49, HBA 3, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): CSc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CC(=O)O)c2)cc1
InChIKey: IPEYXJWSWJYBLB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of Gal4-tagged PPARdelta ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 420.49, ALogP 4.54, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(SC(F)(F)F)cc2)c1
InChIKey: GJWAWLRBHUSCMC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of Gal4-tagged PPARdelta ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 474.46, ALogP 5.43, HBA 4, HBD 3, PSA 95.5, QED 0.4
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)c1
InChIKey: MXUCGKHCNSQKER-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of Gal4-tagged PPARdelta ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 424.46, ALogP 4.97, HBA 3, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): COc1cc2nncc(-c3cnc(N4CCC(O)(c5cccnc5)CC4)c(C)c3)c2cc1OC
InChIKey: FEGRSUIQAKRFCI-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 457.53, ALogP 3.9, HBA 8, HBD 1, PSA 93.49, QED 0.48
Compound (SMILES): COc1cc2nncc(-c3cnc(N4CCC(O)(c5ccc(F)nc5)CC4)c(C)c3)c2cc1OC
InChIKey: HERYOHUMBQWYLK-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 475.52, ALogP 4.04, HBA 8, HBD 1, PSA 93.49, QED 0.43
Compound (SMILES): Cn1c(C(=O)c2ccc(Oc3ncccc3-c3cccnc3)cc2)nc2ccccc21
InChIKey: XQWMRWCBZDBAJA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 406.45, ALogP 5.05, HBA 6, HBD 0, PSA 69.9, QED 0.38
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: BVGRLIKCJLZVRK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha (unknown origin) by p38alpha-MBP IoC assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.79, ALogP 4.46, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: VWAWBZYBSWVMRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha (unknown origin) by p38alpha-MBP IoC assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.34, ALogP 3.94, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): Cc1ccccc1Oc1ccc(C(=O)NCc2ccncc2)cc1
InChIKey: QLNOXJSKJFHDTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha (unknown origin) by p38alpha-MBP IoC assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 4.11, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(Oc2ccccc2Cl)cc1
InChIKey: SPXAKPOXBCYGEN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha (unknown origin) by p38alpha-MBP IoC assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.79, ALogP 4.46, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: PNXHUKPFSGHNBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha (unknown origin) by p38alpha-MBP IoC assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 4.28, HBA 3, HBD 1, PSA 62.12, QED 0.76
Compound (SMILES): N#Cc1ccccc1Oc1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: KDXXYHDZDWLQGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha (unknown origin) by p38alpha-MBP IoC assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 3.68, HBA 4, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccncn2)cc1
InChIKey: OLIKAINVOFFOAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha (unknown origin) by p38alpha-MBP IoC assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.35, ALogP 3.07, HBA 5, HBD 1, PSA 87.9, QED 0.78
Compound (SMILES): CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1-c1ccccc1
InChIKey: MOBKKWWSLMVASV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha (unknown origin) by p38alpha-MBP IoC assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.54, ALogP 3.64, HBA 5, HBD 1, PSA 84.3, QED 0.63
Compound (SMILES): CCCc1c(C(=O)Nc2cc(F)ccc2C)cnn1-c1ccccc1
InChIKey: PJFGSQKDVQAESF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha (unknown origin) by p38alpha-MBP IoC assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 4.52, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): CCCc1c(C(=O)Nc2cc(C#N)ccc2C)cnn1-c1ccccc1
InChIKey: FTODTSYAAMJVFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha (unknown origin) by p38alpha-MBP IoC assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 4.26, HBA 4, HBD 1, PSA 70.71, QED 0.75
Compound (SMILES): CCCc1c(C(=O)Nc2cc(O)ccc2C)cnn1-c1ccccc1
InChIKey: MBRDRSSDUHLWOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha (unknown origin) by p38alpha-MBP IoC assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 4.09, HBA 4, HBD 2, PSA 67.15, QED 0.74
Compound (SMILES): CCCc1c(C(=O)Nc2cc(OCc3ccccc3)ccc2C)cnn1-c1ccccc1
InChIKey: XKEARLUELXEUQP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha (unknown origin) by p38alpha-MBP IoC assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.53, ALogP 5.96, HBA 4, HBD 1, PSA 56.15, QED 0.38
Compound (SMILES): CCCc1c(C(=O)Nc2cc(C(=O)OC)ccc2C)cnn1-c1ccccc1
InChIKey: AFZHEBHUAJCFKJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha (unknown origin) by p38alpha-MBP IoC assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 4.17, HBA 5, HBD 1, PSA 73.22, QED 0.65
Compound (SMILES): CCCc1c(C(=O)Nc2cc(S(C)(=O)=O)ccc2C)cnn1-c1ccccc1
InChIKey: RKKAYCXPRLGXNH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha (unknown origin) by p38alpha-MBP IoC assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.5, ALogP 3.79, HBA 5, HBD 1, PSA 81.06, QED 0.69
Compound (SMILES): CCCc1c(C(=O)Nc2cc(C(=O)O)ccc2C)cnn1-c1ccccc1
InChIKey: ZKRSCBYEQQWNMS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha (unknown origin) by p38alpha-MBP IoC assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.42, ALogP 4.08, HBA 4, HBD 2, PSA 84.22, QED 0.69
Compound (SMILES): CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1-c1ccc(Cl)cc1
InChIKey: WFQPLJABSAELJR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha (unknown origin) by p38alpha-MBP IoC assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.99, ALogP 4.29, HBA 5, HBD 1, PSA 84.3, QED 0.57
Compound (SMILES): CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1-c1cccnc1
InChIKey: LHASLFVOQBHQCR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha (unknown origin) by p38alpha-MBP IoC assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.53, ALogP 3.03, HBA 6, HBD 1, PSA 97.19, QED 0.63
Compound (SMILES): CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1Cc1ccccc1
InChIKey: ZZGNHONXMCUDQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha (unknown origin) by p38alpha-MBP IoC assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.57, ALogP 3.69, HBA 5, HBD 1, PSA 84.3, QED 0.58
Compound (SMILES): CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1CC(C)C
InChIKey: HFGRAKDMNWVZMT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha (unknown origin) by p38alpha-MBP IoC assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.55, ALogP 3.3, HBA 5, HBD 1, PSA 84.3, QED 0.73
Compound (SMILES): FC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCNCC3)n2)C1
InChIKey: LXJPOSRRJBJZRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.41, ALogP 3.95, HBA 6, HBD 2, PSA 65.97, QED 0.72
Compound (SMILES): CC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC(F)(F)C3)n2)CC1
InChIKey: JAXBPMVTQNGQOE-UHFFFAOYSA-N
Target: Protein delta homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P80370
Assay: Binding affinity to DLK (unknown origin) assessed as inhibition constant
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 470.45, ALogP 4.21, HBA 6, HBD 1, PSA 74.25, QED 0.68
Compound (SMILES): CC(=O)N1CCC(c2cc(Nc3cc(C#N)ccn3)nc(N3CCC(F)(F)C3)c2)CC1
InChIKey: HCDVOAGDQONFDT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.47, ALogP 3.66, HBA 6, HBD 1, PSA 85.15, QED 0.8
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1
InChIKey: RHFIAUKMKYHHFA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.5, ALogP 3.52, HBA 7, HBD 1, PSA 77.31, QED 0.76
Compound (SMILES): C[C@H]1CCCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)C1
InChIKey: WVOMGQLDVCJODR-ZDUSSCGKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 317.4, ALogP 3.73, HBA 4, HBD 1, PSA 68.6, QED 0.78
Compound (SMILES): C[C@@H]1CCCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)C1
InChIKey: WVOMGQLDVCJODR-CYBMUJFWSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 317.4, ALogP 3.73, HBA 4, HBD 1, PSA 68.6, QED 0.78
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCCCC4)c23)c1
InChIKey: JZYGFRYCZUEFLK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 303.37, ALogP 3.49, HBA 4, HBD 1, PSA 68.6, QED 0.79
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCCC4)c23)c1
InChIKey: WRCUUITXMHZHGJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 289.34, ALogP 3.1, HBA 4, HBD 1, PSA 68.6, QED 0.79
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCC4)c23)c1
InChIKey: RKFQALUUIOAQIO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 275.32, ALogP 2.71, HBA 4, HBD 1, PSA 68.6, QED 0.78
Compound (SMILES): CN(C)c1ncnc2[nH]cc(-c3cccc(C#N)c3)c12
InChIKey: JLOZHIGASXYVKY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 263.3, ALogP 2.56, HBA 4, HBD 1, PSA 68.6, QED 0.77
Compound (SMILES): CCN(CC)c1ncnc2[nH]cc(-c3cccc(C#N)c3)c12
InChIKey: CHQSECXFXGQREC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 291.36, ALogP 3.34, HBA 4, HBD 1, PSA 68.6, QED 0.8
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: BHTWDJBVZQBRKP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 305.34, ALogP 2.33, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): c1ccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)cc1
InChIKey: MUOUHNBOXJIELS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 280.33, ALogP 2.46, HBA 4, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): COc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: QZZMUIJVVAGHJA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 310.36, ALogP 2.47, HBA 5, HBD 1, PSA 63.27, QED 0.8
Compound (SMILES): Clc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: ONFLVQULIQDDSN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 314.78, ALogP 3.11, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1F
InChIKey: YIDVVQGSCVWPGO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 323.33, ALogP 2.47, HBA 5, HBD 1, PSA 77.83, QED 0.78
Compound (SMILES): N#Cc1cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)ccc1F
InChIKey: NCPFGJIHYSOYQU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 323.33, ALogP 2.47, HBA 5, HBD 1, PSA 77.83, QED 0.78
Compound (SMILES): N#Cc1cc(F)cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: DPSODUPPQCCZIT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 323.33, ALogP 2.47, HBA 5, HBD 1, PSA 77.83, QED 0.78
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)n1
InChIKey: YISDXRANPXBQIV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 306.33, ALogP 1.73, HBA 6, HBD 1, PSA 90.72, QED 0.78
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4c(N)n[nH]c4c3)ccn2)CC1
InChIKey: ABPMTNUZKFZRKL-DYLHXGEVSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a
Measurement: Ki > 34860 nM (pChEMBL 4.458000183105469)
Descriptors: MW 468.61, ALogP 4.37, HBA 5, HBD 4, PSA 122.71, QED 0.32
Compound (SMILES): CC(C)C[B-]1(O)OCc2cc([C@@H](O)C[NH2+]C(C)(C)C)ccc2O1
InChIKey: WZFYFHBOHCIEOC-BUSXIPJBSA-O
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in Hartley guinea pig tracheal ring at basal tone assessed as bronchorelaxation activity
Measurement: Kd = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 323.24
Compound (SMILES): Cn1cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)cn1
InChIKey: VNWKCLDQBNSJJO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 284.32, ALogP 1.19, HBA 6, HBD 1, PSA 71.86, QED 0.77
Compound (SMILES): Cn1ccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)n1
InChIKey: CZDNODODMNYBAC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 284.32, ALogP 1.19, HBA 6, HBD 1, PSA 71.86, QED 0.77
Compound (SMILES): Cc1cncc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: QPWYSUWXPGZSOH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 295.35, ALogP 2.16, HBA 5, HBD 1, PSA 66.93, QED 0.78
Compound (SMILES): C[C@@H]1CN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CCO1
InChIKey: PFFIEMXZEROLOA-GFCCVEGCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lantha Screen Technology Assay: LRRK2 kinase activity was measured using Lantha Screen technology from Invitrogen. GST-tagged truncated LRRK2 from Invitrogen (Cat # PV4874) was incubated with a fluorescein-labeled peptide substrate based upon ezrin/radixin/moesin (ERM), also known as LRRKtide (Invitrogen cat #PR8976A), in the presence of a dose response of compound. Upon completion, the assay was stopped and detected with a terbium labeled anti-phospho-ERM antibody (Invitrogen, cat #PR8975A). The assay was carried out under the following protocol: 3 uL of a working solution of substrate (233 nM LRRKtide, 117 uM ATP) prepared in assay buffer (50 mM HEEPES, pH 7.5, 3 mM MgCl2, with 2 mM DTT and 0.01% Brij35 added fresh) was added to a low volume Greiner 384-well plate. The compound dose response was prepared by diluting compound to a top concentration of 3.16 mM in 100% DMSO and serial diluted by half-log in DMSO 11 times. Aliquots (3.5 uL) of the 100% DMSO dose response were mixed with 46.5 uL water.
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 319.37, ALogP 2.72, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): C[C@H]1CN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CCO1
InChIKey: PFFIEMXZEROLOA-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of human recombinant MST2 using Ser/Thr peptide 7 substrate after 45 mins by Z-Lyte assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 319.37, ALogP 2.72, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOC(C#N)C4)c23)c1
InChIKey: YDRMVAPJCHICGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of human recombinant MST2 using Ser/Thr peptide 7 substrate after 45 mins by Z-Lyte assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 330.35, ALogP 2.23, HBA 6, HBD 1, PSA 101.62, QED 0.77
Compound (SMILES): N#CCC1CN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CCO1
InChIKey: OVLGSAZYDZSQMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of human recombinant MST2 using Ser/Thr peptide 7 substrate after 45 mins by Z-Lyte assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 344.38, ALogP 2.62, HBA 6, HBD 1, PSA 101.62, QED 0.78
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOC(c5ccno5)C4)c23)c1
InChIKey: NERVYHZAYISIMC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of human recombinant MST2 using Ser/Thr peptide 7 substrate after 45 mins by Z-Lyte assay
Measurement: IC50 = 1333 nM (pChEMBL 5.880000114440918)
Descriptors: MW 372.39, ALogP 3.06, HBA 7, HBD 1, PSA 103.86, QED 0.59
Compound (SMILES): Cc1noc(C2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5)c34)CCO2)n1
InChIKey: YSXZVUXTUVKHPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of human recombinant MST2 using Ser/Thr peptide 7 substrate after 45 mins by Z-Lyte assay
Measurement: IC50 = 2388 nM (pChEMBL 5.619999885559082)
Descriptors: MW 387.4, ALogP 2.77, HBA 8, HBD 1, PSA 116.75, QED 0.57
Compound (SMILES): Cc1nc([C@@H]2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5)c34)CCO2)no1
InChIKey: SAOVTENLRUIQAM-INIZCTEOSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of human recombinant MST2 using Ser/Thr peptide 7 substrate after 45 mins by Z-Lyte assay
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.4, ALogP 2.77, HBA 8, HBD 1, PSA 116.75, QED 0.57
Compound (SMILES): Cc1nc([C@H]2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5)c34)CCO2)no1
InChIKey: SAOVTENLRUIQAM-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of human recombinant MST4 using Ser/Thr peptide 7 substrate after 60 mins by Z-Lyte assay
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 387.4, ALogP 2.77, HBA 8, HBD 1, PSA 116.75, QED 0.57
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CC5CCOC5C4)c23)c1
InChIKey: GQERVRMWWVZZDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of human recombinant MST2 using Ser/Thr peptide 7 substrate after 45 mins by Z-Lyte assay
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 331.38, ALogP 2.72, HBA 5, HBD 1, PSA 77.83, QED 0.78
Compound (SMILES): O=C1CNCC2=C1C(c1ccccc1F)c1c[nH]nc1N2
InChIKey: ITULOGMVDYUWCK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 284.29, ALogP 1.53, HBA 4, HBD 3, PSA 69.81, QED 0.74
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: QNOOVTZVMOOSAW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of poly-histidine tagged full length recombinant aurora B (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.54, ALogP 5.38, HBA 7, HBD 3, PSA 113.01, QED 0.33
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CNC1)C2c1ccc(Sc2nc3ccccc3[nH]2)o1.Cl.O
InChIKey: NLJHGKLCSVZNRM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 co-expressed with human P450 reductase/human b5 reductase using 7-benzyloxyquinoline substrate
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 475.53, ALogP 3.8, HBA 8, HBD 4, PSA 125.04, QED 0.32
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3cc(F)ccc3[nH]2)o1
InChIKey: BPCDCTRGBDOCQS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 co-expressed with human P450 reductase/human b5 reductase using 7-benzyloxyquinoline substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 492.53, ALogP 5.52, HBA 7, HBD 3, PSA 113.01, QED 0.31
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3cccc(F)c3[nH]2)o1
InChIKey: DQXCRLJTGIDAES-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 co-expressed with human P450 reductase/human b5 reductase using 7-benzyloxyquinoline substrate
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 492.53, ALogP 5.52, HBA 7, HBD 3, PSA 113.01, QED 0.31
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3c(F)cc(F)cc3[nH]2)o1
InChIKey: GNSDDKAAHUFOKJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 co-expressed with human P450 reductase/human b5 reductase using 7-benzyloxyquinoline substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 510.52, ALogP 5.65, HBA 7, HBD 3, PSA 113.01, QED 0.3
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3cc(F)c(F)cc3[nH]2)o1
InChIKey: AQQRFOITUMWTQP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 co-expressed with human P450 reductase/human b5 reductase using 7-benzyloxyquinoline substrate
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 510.52, ALogP 5.65, HBA 7, HBD 3, PSA 113.01, QED 0.3