lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Cc2ccc(Cl)c(Oc3cc(F)cc(C#N)c3)c2F)n[nH]c1=O
InChIKey: IUUQWNJIQOXGIC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 387.77, ALogP 4.26, HBA 4, HBD 1, PSA 78.77, QED 0.72
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(ITD) kinase domain
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2)s1)c1cccs1
InChIKey: GCLLSWDNUPEMDW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.41, ALogP 4.05, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3cccs3)nc1-2
InChIKey: ICJHKBYQTSPGFA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.42, ALogP 4.04, HBA 5, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): CCOC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: DRWJMJVERMOJBX-SFHVURJKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 324.42, ALogP 3.67, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)ccn1
InChIKey: XHBVYDAKJHETMP-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Binding affinity to AMPK (unknown origin) assessed as inhibition constant
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.5, ALogP 4.32, HBA 6, HBD 0, PSA 55.55, QED 0.48
Compound (SMILES): CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
InChIKey: VEELKRGSLCNVAR-QVZGIDAOSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of SOAT1 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 487.64, ALogP 2.89, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1cccs1
InChIKey: QBTVHTFUCQFARG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.85, ALogP 4.7, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)c3cccs3)s2)cc1
InChIKey: UEXJSXOCLTUFMK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.44, ALogP 4.36, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Affinity Phenotypic Cellular interaction: (CellTiter-Glo assay (proliferation in PREC cells expressing BRAF/RAS wt, Promega)) EUB0000655a BRAF
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1ccccc1
InChIKey: DKAWHIIOBKBSBI-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZM2
Assay: Inhibition of human group2F phospholipase A2 fluorimetric assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 458.51, ALogP 4.17, HBA 5, HBD 2, PSA 111.62, QED 0.29
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: ROKAKGMAWJNFEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human cloned 5HT1A receptor
Measurement: Ki = 90.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 360.86, ALogP 4.26, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1
InChIKey: FLHCENWREGCSHY-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZM2
Assay: Inhibition of human group2F phospholipase A2 fluorimetric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 519.58, ALogP 2.8, HBA 7, HBD 2, PSA 137.56, QED 0.24
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1
InChIKey: PHHHCTZAZHLGJE-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZM2
Assay: Inhibition of human group2F phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 547.63, ALogP 3.44, HBA 7, HBD 2, PSA 137.56, QED 0.22
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: WCOSWMKQOOTINK-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZM2
Assay: Inhibition of human group2F phospholipase A2 fluorimetric assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 408.45, ALogP 3.02, HBA 5, HBD 2, PSA 111.62, QED 0.42
Compound (SMILES): O=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: MVKKLGNVARQKRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human cloned 5HT2B receptor
Measurement: Ki = 495.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.89, ALogP 4.65, HBA 3, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: DDDZBLNULGDPGA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of human histamine H4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.46, ALogP 4.58, HBA 5, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CC1(C)Cc2c(O)c(C=O)c3c(c2C1)C(=O)OC(O)C3
InChIKey: BDEDPKFUFGCVCJ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of LMWPTP (unknown origin) using DiFMUP as substrate incubated for 30 mins followed by substrate addition at pH 6.5 by standard phosphatase assay based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.29, ALogP 1.36, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1
InChIKey: OPNVDNPKPOZEDE-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZM2
Assay: Inhibition of human group2F phospholipase A2 fluorimetric assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 569.64, ALogP 3.96, HBA 7, HBD 2, PSA 137.56, QED 0.19
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1
InChIKey: LSSDKCDZVMLLKJ-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZM2
Assay: Inhibition of human group2F phospholipase A2 fluorimetric assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 597.69, ALogP 4.59, HBA 7, HBD 2, PSA 137.56, QED 0.17
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1ccccc1
InChIKey: YLSSVFGTKZXLPA-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZM2
Assay: Inhibition of human group2F phospholipase A2 fluorimetric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 430.46, ALogP 3.54, HBA 5, HBD 2, PSA 111.62, QED 0.33
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC)cc3ccccc3c2n1Cc1ccccc1
InChIKey: WDLASCVQCDWEOI-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZM2
Assay: Inhibition of human group2F phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 386.45, ALogP 4.08, HBA 4, HBD 1, PSA 74.32, QED 0.4
Compound (SMILES): COc1c(C=O)c2c(c3c1CC(C)(C)C3)C(=O)OC(O)C2
InChIKey: PMLIQJUDZQZWIQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of LMWPTP (unknown origin) using DiFMUP as substrate incubated for 30 mins followed by substrate addition at pH 6.5 by standard phosphatase assay based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.31, ALogP 1.66, HBA 5, HBD 1, PSA 72.83, QED 0.66
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat small intestine sucrase after 30 mins
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: JDORFBWZUUVHOU-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZM2
Assay: Inhibition of human group2F phospholipase A2 fluorimetric assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 484.55, ALogP 4.53, HBA 5, HBD 2, PSA 111.1, QED 0.25
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(C)=O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: SDDRDZUPYOUOOW-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZM2
Assay: Inhibition of human group2F phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 454.53, ALogP 4.4, HBA 5, HBD 1, PSA 90.87, QED 0.3
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: BZPQHOAILMRKES-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZM2
Assay: Inhibition of human group2F phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 412.49, ALogP 4.44, HBA 4, HBD 1, PSA 73.8, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: BOPSUAHGQHFKGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 348.45, ALogP 3.69, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCCC4)cc23)ccc2[nH]ccc12
InChIKey: CRPUDAVZTZIKMJ-QPJJXVBHSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.53, ALogP 5.34, HBA 5, HBD 2, PSA 84.81, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: MDEAKINSCUXXNF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.6, ALogP 5.44, HBA 4, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2
InChIKey: WZUVPPKBWHMQCE-XJKSGUPXSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EphB2 by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.28, ALogP 1.32, HBA 6, HBD 5, PSA 110.38, QED 0.47
Compound (SMILES): CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21
InChIKey: TXIIZHHIOHVWJD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 416.61, ALogP 5.64, HBA 3, HBD 2, PSA 69.64, QED 0.48
Compound (SMILES): CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
InChIKey: AQTQHPDCURKLKT-JKDPCDLQSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 277.93 nM (pChEMBL 6.556000232696533)
Descriptors: MW 824.97, ALogP 3.52, HBA 12, HBD 3, PSA 171.17, QED 0.13
Compound (SMILES): Nc1ccccc1SCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: PGYRTAKPHAXCFJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.88, ALogP 5.34, HBA 4, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding constant for AURKB kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): c1ccc2c(c1)CCC[C@H]2Nc1nc2ccccc2[nH]1
InChIKey: XZIZUQSOFMLIIR-CQSZACIVSA-N
Target: Transient receptor potential cation channel subfamily M member 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q923J1
Assay: Inhibition of mouse TRPM7 transfected in HEK293 cells assessed as inhibition of channel current in presence of 780 uM free intracellular Mg2+ by whole cell patch clamp analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 263.34, ALogP 4.05, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: ROCIAHLXAQYEAV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.85, ALogP 4.11, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: DILDHNKDVHLEQB-XSSYPUMDSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 288.39, ALogP 3.31, HBA 3, HBD 3, PSA 60.69, QED 0.64
Compound (SMILES): c1ccc2c3c([nH]c2c1)-c1n[nH]cc1CC3
InChIKey: WQSHEPAFFTVLAP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3791 nM (pChEMBL 5.420000076293945)
Descriptors: MW 209.25, ALogP 2.66, HBA 1, HBD 2, PSA 44.47, QED 0.59
Compound (SMILES): CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c(C)n[nH]c1-4
InChIKey: AOMMPEGZDRAGRC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 348.45, ALogP 4, HBA 2, HBD 2, PSA 64.78, QED 0.7
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(c1)S(=O)(=O)C(CC1CCCCCC1)=C2
InChIKey: BIASYWBGUYOWJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse CA13 by stopped-flow CO2 hydration method
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 371.48, ALogP 2.76, HBA 5, HBD 1, PSA 103.53, QED 0.82
Compound (SMILES): CC(C)C(=O)N(Cc1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: RCMVHXAYSDWNBI-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 315.24, ALogP 3.34, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)C(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: USUPIRYFHGUVOR-IBGZPJMESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 322.45, ALogP 3.7, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Cn1c2c(c3ccccc31)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: CRTCCMARDBQOKA-NVSKSXHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 using [3H]DPDPE as a radioligand in guinea pig
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 428.53, ALogP 3.58, HBA 5, HBD 2, PSA 57.86, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(N841I) kinase domain
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2)s1)c1cccs1
InChIKey: GCLLSWDNUPEMDW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 300.41, ALogP 4.05, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3cccs3)nc1-2
InChIKey: ICJHKBYQTSPGFA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.42, ALogP 4.04, HBA 5, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): CCOC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: DRWJMJVERMOJBX-SFHVURJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 324.42, ALogP 3.67, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)ccn1
InChIKey: XHBVYDAKJHETMP-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.5, ALogP 4.32, HBA 6, HBD 0, PSA 55.55, QED 0.48
Compound (SMILES): O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1cccs1
InChIKey: QBTVHTFUCQFARG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.85, ALogP 4.7, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)c3cccs3)s2)cc1
InChIKey: UEXJSXOCLTUFMK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.44, ALogP 4.36, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Affinity Phenotypic Cellular interaction: (CellTiter-Glo assay (proliferation in HCT-116 cells expressing BRAF wt/K-Ras2(G13D), Promega)) EUB0000655a BRAF
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1ccccc1
InChIKey: DKAWHIIOBKBSBI-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QZT4
Assay: Inhibition of mouse group2F phospholipase A2 fluorimetric assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 458.51, ALogP 4.17, HBA 5, HBD 2, PSA 111.62, QED 0.29
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: ROKAKGMAWJNFEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human cloned 5HT2A receptor
Measurement: Ki = 109.6 nM (pChEMBL 6.960000038146973)
Descriptors: MW 360.86, ALogP 4.26, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1
InChIKey: FLHCENWREGCSHY-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QZT4
Assay: Inhibition of mouse group2F phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 519.58, ALogP 2.8, HBA 7, HBD 2, PSA 137.56, QED 0.24
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1
InChIKey: PHHHCTZAZHLGJE-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QZT4
Assay: Inhibition of mouse group2F phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 547.63, ALogP 3.44, HBA 7, HBD 2, PSA 137.56, QED 0.22
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: WCOSWMKQOOTINK-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QZT4
Assay: Inhibition of mouse group2F phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 408.45, ALogP 3.02, HBA 5, HBD 2, PSA 111.62, QED 0.42
Compound (SMILES): O=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: MVKKLGNVARQKRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human cloned 5HT6 receptor
Measurement: Ki = 295.9 nM (pChEMBL 6.53000020980835)
Descriptors: MW 374.89, ALogP 4.65, HBA 3, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: DDDZBLNULGDPGA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 431.46, ALogP 4.58, HBA 5, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CC1(C)Cc2c(O)c(C=O)c3c(c2C1)C(=O)OC(O)C3
InChIKey: BDEDPKFUFGCVCJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Binding affinity to wildtype LAR catalytic domain D1 (unknown origin) assessed as inhibition constant by Michaelis-Menten analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.29, ALogP 1.36, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1
InChIKey: OPNVDNPKPOZEDE-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QZT4
Assay: Inhibition of mouse group2F phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 569.64, ALogP 3.96, HBA 7, HBD 2, PSA 137.56, QED 0.19
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1
InChIKey: LSSDKCDZVMLLKJ-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QZT4
Assay: Inhibition of mouse group2F phospholipase A2 fluorimetric assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 597.69, ALogP 4.59, HBA 7, HBD 2, PSA 137.56, QED 0.17
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1ccccc1
InChIKey: YLSSVFGTKZXLPA-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QZT4
Assay: Inhibition of mouse group2F phospholipase A2 fluorimetric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 430.46, ALogP 3.54, HBA 5, HBD 2, PSA 111.62, QED 0.33
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC)cc3ccccc3c2n1Cc1ccccc1
InChIKey: WDLASCVQCDWEOI-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QZT4
Assay: Inhibition of mouse group2F phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 386.45, ALogP 4.08, HBA 4, HBD 1, PSA 74.32, QED 0.4
Compound (SMILES): COc1c(C=O)c2c(c3c1CC(C)(C)C3)C(=O)OC(O)C2
InChIKey: PMLIQJUDZQZWIQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human recombinant LAR
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 290.31, ALogP 1.66, HBA 5, HBD 1, PSA 72.83, QED 0.66
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat small intestinal maltase after 30 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: JDORFBWZUUVHOU-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QZT4
Assay: Inhibition of mouse group2F phospholipase A2 fluorimetric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 484.55, ALogP 4.53, HBA 5, HBD 2, PSA 111.1, QED 0.25
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(C)=O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: SDDRDZUPYOUOOW-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QZT4
Assay: Inhibition of mouse group2F phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 454.53, ALogP 4.4, HBA 5, HBD 1, PSA 90.87, QED 0.3
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: BZPQHOAILMRKES-UHFFFAOYSA-N
Target: Group IIF secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QZT4
Assay: Inhibition of mouse group2F phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 412.49, ALogP 4.44, HBA 4, HBD 1, PSA 73.8, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: BOPSUAHGQHFKGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 348.45, ALogP 3.69, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCCC4)cc23)ccc2[nH]ccc12
InChIKey: CRPUDAVZTZIKMJ-QPJJXVBHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.53, ALogP 5.34, HBA 5, HBD 2, PSA 84.81, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: MDEAKINSCUXXNF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.6, ALogP 5.44, HBA 4, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2
InChIKey: WZUVPPKBWHMQCE-XJKSGUPXSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.28, ALogP 1.32, HBA 6, HBD 5, PSA 110.38, QED 0.47
Compound (SMILES): Nc1ccccc1SCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: PGYRTAKPHAXCFJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.88, ALogP 5.34, HBA 4, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Binding constant for AMPK-alpha1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: MDOZGPZABUSJAN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.3, ALogP 4.63, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: DILDHNKDVHLEQB-XSSYPUMDSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.39, ALogP 3.31, HBA 3, HBD 3, PSA 60.69, QED 0.64
Compound (SMILES): c1ccc2c3c([nH]c2c1)-c1n[nH]cc1CC3
InChIKey: WQSHEPAFFTVLAP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 209.25, ALogP 2.66, HBA 1, HBD 2, PSA 44.47, QED 0.59
Compound (SMILES): CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c(C)n[nH]c1-4
InChIKey: AOMMPEGZDRAGRC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.45, ALogP 4, HBA 2, HBD 2, PSA 64.78, QED 0.7
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(c1)S(=O)(=O)C(CC1CCCCCC1)=C2
InChIKey: BIASYWBGUYOWJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human cloned CA14 by stopped-flow CO2 hydration method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 371.48, ALogP 2.76, HBA 5, HBD 1, PSA 103.53, QED 0.82
Compound (SMILES): CC(C)C(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: USUPIRYFHGUVOR-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 322.45, ALogP 3.7, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Cn1c2c(c3ccccc31)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: CRTCCMARDBQOKA-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by using [3H]DAMGO as a radioligand from guinea pig
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 428.53, ALogP 3.58, HBA 5, HBD 2, PSA 57.86, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Binding constant for FLT4 kinase domain
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2)s1)c1cccs1
InChIKey: GCLLSWDNUPEMDW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.41, ALogP 4.05, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3cccs3)nc1-2
InChIKey: ICJHKBYQTSPGFA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.42, ALogP 4.04, HBA 5, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): CCOC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: DRWJMJVERMOJBX-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 324.42, ALogP 3.67, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)ccn1
InChIKey: XHBVYDAKJHETMP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC by Hot Spot filtration binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.5, ALogP 4.32, HBA 6, HBD 0, PSA 55.55, QED 0.48
Compound (SMILES): O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1cccs1
InChIKey: QBTVHTFUCQFARG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.85, ALogP 4.7, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)c3cccs3)s2)cc1
InChIKey: UEXJSXOCLTUFMK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 314.44, ALogP 4.36, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Affinity Phenotypic Cellular interaction: (CellTiter-Glo assay (proliferation in HT-1080 cells expressing BRAF wt/N-Ras2(Q61K), Promega)) EUB0000655a BRAF
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1ccccc1
InChIKey: DKAWHIIOBKBSBI-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group2V phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 458.51, ALogP 4.17, HBA 5, HBD 2, PSA 111.62, QED 0.29
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: ROKAKGMAWJNFEN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 360.86, ALogP 4.26, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1
InChIKey: FLHCENWREGCSHY-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Mus musculus
UniProt: P97391
Assay: Inhibition of mouse group2V phospholipase A2 fluorimetric assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 519.58, ALogP 2.8, HBA 7, HBD 2, PSA 137.56, QED 0.24
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1
InChIKey: PHHHCTZAZHLGJE-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group2V phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 547.63, ALogP 3.44, HBA 7, HBD 2, PSA 137.56, QED 0.22
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: WCOSWMKQOOTINK-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group2V phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 408.45, ALogP 3.02, HBA 5, HBD 2, PSA 111.62, QED 0.42
Compound (SMILES): O=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: MVKKLGNVARQKRP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic M1 receptor
Measurement: Ki = 871.6 nM (pChEMBL 6.059999942779541)
Descriptors: MW 374.89, ALogP 4.65, HBA 3, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: DDDZBLNULGDPGA-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 431.46, ALogP 4.58, HBA 5, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CC1(C)Cc2c(O)c(C=O)c3c(c2C1)C(=O)OC(O)C3
InChIKey: BDEDPKFUFGCVCJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Covalent inhibition of wildtype LAR catalytic domain D1 (unknown origin)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 276.29, ALogP 1.36, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1
InChIKey: OPNVDNPKPOZEDE-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group2V phospholipase A2 fluorimetric assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 569.64, ALogP 3.96, HBA 7, HBD 2, PSA 137.56, QED 0.19
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1
InChIKey: LSSDKCDZVMLLKJ-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group2V phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 597.69, ALogP 4.59, HBA 7, HBD 2, PSA 137.56, QED 0.17
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1ccccc1
InChIKey: YLSSVFGTKZXLPA-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group2V phospholipase A2 fluorimetric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 430.46, ALogP 3.54, HBA 5, HBD 2, PSA 111.62, QED 0.33
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC)cc3ccccc3c2n1Cc1ccccc1
InChIKey: WDLASCVQCDWEOI-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group2V phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 386.45, ALogP 4.08, HBA 4, HBD 1, PSA 74.32, QED 0.4
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal sucrase after 30 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: JDORFBWZUUVHOU-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group2V phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 484.55, ALogP 4.53, HBA 5, HBD 2, PSA 111.1, QED 0.25
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(C)=O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: SDDRDZUPYOUOOW-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group2V phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 454.53, ALogP 4.4, HBA 5, HBD 1, PSA 90.87, QED 0.3
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: BZPQHOAILMRKES-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group2V phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 412.49, ALogP 4.44, HBA 4, HBD 1, PSA 73.8, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: BOPSUAHGQHFKGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labeled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human p38alpha by fluorescence polarization
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.45, ALogP 3.69, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCCC4)cc23)ccc2[nH]ccc12
InChIKey: CRPUDAVZTZIKMJ-QPJJXVBHSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.53, ALogP 5.34, HBA 5, HBD 2, PSA 84.81, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: MDEAKINSCUXXNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Inhibition of LOK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.6, ALogP 5.44, HBA 4, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2
InChIKey: WZUVPPKBWHMQCE-XJKSGUPXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.28, ALogP 1.32, HBA 6, HBD 5, PSA 110.38, QED 0.47
Compound (SMILES): Nc1ccccc1SCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: PGYRTAKPHAXCFJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.88, ALogP 5.34, HBA 4, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Binding constant for QSK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: DILDHNKDVHLEQB-XSSYPUMDSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 288.39, ALogP 3.31, HBA 3, HBD 3, PSA 60.69, QED 0.64