lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1O
InChIKey: VWILNSRDEYQMBQ-RQZCQDPDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.3, ALogP 2, HBA 6, HBD 2, PSA 87.71, QED 0.71
Compound (SMILES): Oc1ccc(/C=N/Nc2nccnc2Cl)c(O)c1
InChIKey: ZZGUTSFAPDWRMW-GIDUJCDVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 264.67, ALogP 1.99, HBA 6, HBD 3, PSA 90.63, QED 0.58
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccccc12
InChIKey: RUBBXXFQGVQOIZ-LICLKQGHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.39, ALogP 2.21, HBA 7, HBD 0, PSA 110.18, QED 0.39
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2cc(Br)ccc12
InChIKey: IGRMDRYWKAMMRV-QGMBQPNBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.29, ALogP 2.97, HBA 7, HBD 0, PSA 110.18, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2cccc(Br)c12
InChIKey: WEURBRGTQPWYJY-GIJQJNRQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.29, ALogP 2.97, HBA 7, HBD 0, PSA 110.18, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Br)cc12
InChIKey: DENMXNSYDWJPQR-GIJQJNRQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 452.29, ALogP 2.97, HBA 7, HBD 0, PSA 110.18, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2c(C)cccc12
InChIKey: SGYSMBDXOMNWOM-VCHYOVAHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.42, ALogP 2.51, HBA 7, HBD 0, PSA 110.18, QED 0.38
Compound (SMILES): Cc1ccc2c(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cnn2c1
InChIKey: CFAWVGOTSMTFFS-GIJQJNRQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.42, ALogP 2.51, HBA 7, HBD 0, PSA 110.18, QED 0.38
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2cccc(C)c12
InChIKey: BQNSXVKUGOBQOJ-VCHYOVAHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.42, ALogP 2.51, HBA 7, HBD 0, PSA 110.18, QED 0.38
Compound (SMILES): Cc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1
InChIKey: AVJXCEQSSOGOQN-VCHYOVAHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.42, ALogP 2.51, HBA 7, HBD 0, PSA 110.18, QED 0.38
Compound (SMILES): CCc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1
InChIKey: LITSNHXHGRYOGH-YBFXNURJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.45, ALogP 2.77, HBA 7, HBD 0, PSA 110.18, QED 0.36
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C(F)(F)F)cc12
InChIKey: CZJQJAVLXVNTIN-ZVBGSRNCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.39, ALogP 3.22, HBA 7, HBD 0, PSA 110.18, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(-c3ccccc3)cc12
InChIKey: NPQQVUDNPQABMN-OEAKJJBVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.49, ALogP 3.87, HBA 7, HBD 0, PSA 110.18, QED 0.25
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(I)cc12
InChIKey: LDEHBRLTWNLYPK-GIJQJNRQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 499.29, ALogP 2.81, HBA 7, HBD 0, PSA 110.18, QED 0.23
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)cc12
InChIKey: YSCZFKBIFIGPES-GIJQJNRQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 407.84, ALogP 2.86, HBA 7, HBD 0, PSA 110.18, QED 0.37
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C3CC3)cc12
InChIKey: OSRZZOJGPMQKEH-RGVLZGJSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.46, ALogP 3.08, HBA 7, HBD 0, PSA 110.18, QED 0.35
Compound (SMILES): C=Cc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1
InChIKey: HEVUMXVYZQAWFQ-YBFXNURJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.43, ALogP 2.85, HBA 7, HBD 0, PSA 110.18, QED 0.36
Compound (SMILES): C#Cc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1
InChIKey: ADGIJJMDIJFDPZ-YBFXNURJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.42, ALogP 2.19, HBA 7, HBD 0, PSA 110.18, QED 0.28
Compound (SMILES): COC(=O)c1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1
InChIKey: KEAZFPHCLNIKKV-VXLYETTFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.43, ALogP 1.99, HBA 9, HBD 0, PSA 136.48, QED 0.25
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C(N)=O)cc12
InChIKey: IKKYNZZKVPZLTE-DJKKODMXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.42, ALogP 1.3, HBA 8, HBD 1, PSA 153.27, QED 0.36
Compound (SMILES): CNC(=O)c1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1
InChIKey: NRLHTGKMFUJGBC-KEBDBYFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.45, ALogP 1.57, HBA 8, HBD 1, PSA 139.28, QED 0.36
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C(=O)N(C)C)cc12
InChIKey: HPLAJGFZBUJDIN-RGVLZGJSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.47, ALogP 1.91, HBA 8, HBD 0, PSA 130.49, QED 0.32
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: XMUMBKFOUOBSOO-VXLYETTFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha H1047R mutant using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 398.4, ALogP 2.08, HBA 8, HBD 0, PSA 133.97, QED 0.37
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2cc(F)c(C#N)cc12
InChIKey: UYIHXZNVMQODPK-DNTJNYDQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 416.39, ALogP 2.22, HBA 8, HBD 0, PSA 133.97, QED 0.36
Compound (SMILES): COc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1
InChIKey: XGHAMAMLDDIUKT-VCHYOVAHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.42, ALogP 2.21, HBA 8, HBD 0, PSA 119.41, QED 0.35
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(O)cc12
InChIKey: WFAOIMHSQIPNGW-RQZCQDPDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.39, ALogP 1.91, HBA 8, HBD 1, PSA 130.41, QED 0.4
Compound (SMILES): CC(=O)Oc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1
InChIKey: FRUGCXUUKSPCEM-VXLYETTFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.43, ALogP 2.13, HBA 9, HBD 0, PSA 136.48, QED 0.25
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N/N=C/c1cnn2ccc(C#N)cc12
InChIKey: ZIADOUJVFAAIHL-GIJQJNRQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 384.38, ALogP 1.74, HBA 8, HBD 1, PSA 142.76, QED 0.4
Compound (SMILES): C/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnn2ccc(C#N)cc12
InChIKey: YYPGFYGFSGSWIB-UDWIEESQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 398.4, ALogP 2.13, HBA 8, HBD 1, PSA 142.76, QED 0.4
Compound (SMILES): CC/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnn2ccc(C#N)cc12
InChIKey: XIWHDASIBVXHQL-LTGZKZEYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.43, ALogP 2.52, HBA 8, HBD 1, PSA 142.76, QED 0.37
Compound (SMILES): CCC/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnn2ccc(C#N)cc12
InChIKey: NSFASHDMFTYULJ-OQKWZONESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.46, ALogP 2.91, HBA 8, HBD 1, PSA 142.76, QED 0.35
Compound (SMILES): C/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnn2ccc(Br)cc12
InChIKey: PUXOOPJPBFPUTF-YBFXNURJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 452.29, ALogP 3.02, HBA 7, HBD 1, PSA 118.97, QED 0.36
Compound (SMILES): C/C(=N\N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnn2ccc(C#N)cc12
InChIKey: VYRGVIDMMJKCSV-FYJGNVAPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 412.43, ALogP 2.47, HBA 8, HBD 0, PSA 133.97, QED 0.36
Compound (SMILES): CC/C(=N\N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnn2ccc(C#N)cc12
InChIKey: DUEBPKUIYWDVRX-OQKWZONESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.46, ALogP 2.86, HBA 8, HBD 0, PSA 133.97, QED 0.34
Compound (SMILES): CCC/C(=N\N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnn2ccc(C#N)cc12
InChIKey: MYNIKCFXODKJJS-PTGBLXJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.49, ALogP 3.25, HBA 8, HBD 0, PSA 133.97, QED 0.31
Compound (SMILES): C/C(=N\N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnn2ccc(Br)cc12
InChIKey: FULXESDNFJEIFE-UDWIEESQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.32, ALogP 3.36, HBA 7, HBD 0, PSA 110.18, QED 0.33
Compound (SMILES): CCN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIKey: KHWJURQRNRYYIC-CIAFOILYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 412.43, ALogP 2.47, HBA 8, HBD 0, PSA 133.97, QED 0.35
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(Cc1ccccc1)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: WZIAJHYLYKKRBM-CVKSISIWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.5, ALogP 3.65, HBA 8, HBD 0, PSA 133.97, QED 0.23
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCN(C)C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: OZMYOUXNQXTVPX-OEAKJJBVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 455.5, ALogP 2.01, HBA 9, HBD 0, PSA 137.21, QED 0.29
Compound (SMILES): CCN(CC)CCN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIKey: AGCIFCZNUAIURL-PCLIKHOPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.55, ALogP 2.79, HBA 9, HBD 0, PSA 137.21, QED 0.25
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCN1CCOCC1)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: ZNURGOSYHNLUBK-PCLIKHOPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 497.54, ALogP 1.78, HBA 10, HBD 0, PSA 146.44, QED 0.26
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCN1CCCCC1)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: WITFUOPQWFIRQH-YZSQISJMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 495.57, ALogP 2.93, HBA 9, HBD 0, PSA 137.21, QED 0.27
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCO)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: GZWUFUZDDITKGF-CIAFOILYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 428.43, ALogP 1.44, HBA 9, HBD 1, PSA 154.2, QED 0.34
Compound (SMILES): Cc1ccccc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: JSFCUASRHHWATA-YBFXNURJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 353.41, ALogP 2.17, HBA 6, HBD 0, PSA 90.83, QED 0.53
Compound (SMILES): Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: PWEZDOXLAJZWKR-VXLYETTFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.4, ALogP 2.08, HBA 8, HBD 0, PSA 133.97, QED 0.37
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: MEVWFAZUVZWPLY-VXLYETTFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.4, ALogP 2.08, HBA 8, HBD 0, PSA 133.97, QED 0.37
Compound (SMILES): Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: MYBSFAZFXRBIJB-VXLYETTFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 398.4, ALogP 2.08, HBA 8, HBD 0, PSA 133.97, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)/N=C/c2cnn3ccc(C#N)cc23)c1
InChIKey: AXXVBDGVMMALBI-SRZZPIQSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.46, ALogP 2.13, HBA 7, HBD 1, PSA 119.93, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)C(F)(F)F)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: UKJAQMRZCUOVML-YSURURNPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.43, ALogP 2.67, HBA 7, HBD 1, PSA 119.93, QED 0.46
Compound (SMILES): Cc1ccc(N)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: YYTBORQIAIVQNJ-KEBDBYFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.42, ALogP 1.75, HBA 7, HBD 1, PSA 116.85, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: UZOOWFHDBFUOFT-KEBDBYFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.42, ALogP 1.87, HBA 7, HBD 1, PSA 128.13, QED 0.52
Compound (SMILES): COC(=O)c1ccc(C)c(S(=O)(=O)N(C)/N=C/c2cnn3ccc(C#N)cc23)c1
InChIKey: RAAQVMOATCKKGG-SRZZPIQSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.44, ALogP 1.96, HBA 8, HBD 0, PSA 117.13, QED 0.36
Compound (SMILES): Cc1ccc(C#N)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: OWEIUTQWDPEFRD-SRZZPIQSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.42, ALogP 2.04, HBA 7, HBD 0, PSA 114.62, QED 0.51
Compound (SMILES): Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: XJDOURSPJPXGAZ-RGVLZGJSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 431.5, ALogP 1.57, HBA 8, HBD 0, PSA 124.97, QED 0.45
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: KTPBUWRWQLOVEN-AUEPDCJTSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 421.4, ALogP 3.19, HBA 6, HBD 0, PSA 90.83, QED 0.48
Compound (SMILES): CCCCCCCCCCCCC/C=C/CCC(=O)N(C)[C@H](CO)COC
InChIKey: CJAVPRNATZCNLN-NBRGKURFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 383.62, ALogP 5.49, HBA 3, HBD 1, PSA 49.77, QED 0.24
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)COC)n3)cc2c2c1ncn2C
InChIKey: ULTCRVJUAZCGPP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 379.42, ALogP 1.82, HBA 7, HBD 3, PSA 109.75, QED 0.47
Compound (SMILES): O=C(O)c1cccc(CSc2ccc(Cl)cc2Cl)c1
InChIKey: IVIUREYWLIBJBY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of 5-iodoacetamidofluorescein labeled SRC23 peptide CKENALLRYLLDKDD human androgen receptor AF2 site expressed in Escherichia coli BL21 cells by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.21, ALogP 4.98, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): COC(=O)c1ccc([C@H]2Nc3ccc(C(C)=O)cc3[C@H]3C=CC[C@H]32)cc1
InChIKey: VBRJYCWDNLTSKR-WAOWUJCRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of 5-iodoacetamidofluorescein labeled SRC23 peptide CKENALLRYLLDKDD human androgen receptor AF2 site expressed in Escherichia coli BL21 cells by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.41, ALogP 4.5, HBA 4, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccccc1)N2
InChIKey: GSKKZQXPDXIHTN-ABSDTBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of 5-iodoacetamidofluorescein labeled SRC23 peptide CKENALLRYLLDKDD human androgen receptor AF2 site expressed in Escherichia coli BL21 cells by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.4, ALogP 4.69, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Br)cc1)N2
InChIKey: YNCXHXYZTLIZTO-RVKKMQEKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of 5-iodoacetamidofluorescein labeled SRC23 peptide CKENALLRYLLDKDD human androgen receptor AF2 site expressed in Escherichia coli BL21 cells by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.32, ALogP 3.92, HBA 3, HBD 2, PSA 72.19, QED 0.74
Compound (SMILES): Cc1cc(/C=C/C(=O)O)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: YVGAXCXQCGOXLW-ZZXKWVIFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of 5-iodoacetamidofluorescein labeled SRC23 peptide CKENALLRYLLDKDD human androgen receptor AF2 site expressed in Escherichia coli BL21 cells by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.3, ALogP 2.92, HBA 4, HBD 1, PSA 60.69, QED 0.88
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: SYRWJQRNHYCSFQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human whole blood assessed as inhibition of MCP-1 induced monocyte shape change pretreated for 15 mins before MCP-1 challenge measured after 5 mins by flow cytometry
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 583.92, ALogP 5.85, HBA 6, HBD 2, PSA 100.63, QED 0.33
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: SSUPLUNANJLTQW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 617.48, ALogP 6.22, HBA 6, HBD 2, PSA 100.63, QED 0.3
Compound (SMILES): COc1cc(C(=O)NCCN2CCCC2)ccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: PPEXQGGZFWGXPY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 632.49, ALogP 6.44, HBA 6, HBD 2, PSA 96.97, QED 0.27
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCc1cccc2ccccc12
InChIKey: IFIOBXGPDCZFHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR113808 from 5HT4 receptor in Sprague-Dawley albinus rat striatal membranes after 30 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.48, ALogP 3.18, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCc1ccc2ccccc2c1
InChIKey: ZFAMNYWKHFOSQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR113808 from 5HT4 receptor in Sprague-Dawley albinus rat striatal membranes after 30 mins by scintillation counting
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 351.45, ALogP 3.14, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCc1ccc2ccccc2c1
InChIKey: WKMRYRGJJJBJPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR113808 from 5HT4 receptor in Sprague-Dawley albinus rat striatal membranes after 30 mins by scintillation counting
Measurement: Ki = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 365.48, ALogP 3.18, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCc1ccc2ccccc2n1
InChIKey: WIBQGMJPRAULFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR113808 from 5HT4 receptor in Sprague-Dawley albinus rat striatal membranes after 30 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.44, ALogP 2.53, HBA 4, HBD 1, PSA 65.54, QED 0.61
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCC1CCc2ccccc2O1
InChIKey: YOHAOZXRTRJFLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5HT7 receptor in Sprague-Dawley albinus rat hyphalamic membranes after 120 mins
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 357.45, ALogP 2.18, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNC[C@H]1CCc2ccccc2O1
InChIKey: YOHAOZXRTRJFLA-RBMDBAKPSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR113808 from 5HT4 receptor in Sprague-Dawley albinus rat striatal membranes after 30 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.45, ALogP 2.18, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNC[C@@H]1CCc2ccccc2O1
InChIKey: YOHAOZXRTRJFLA-KHTASDDNSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR113808 from 5HT4 receptor in Sprague-Dawley albinus rat striatal membranes after 30 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.45, ALogP 2.18, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): Cl.O=C1C2CCCCN2C(=O)N1CCCCNCC1CCc2ccccc2O1
InChIKey: WXETXZMUJRUDKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR113808 from 5HT4 receptor in Sprague-Dawley albinus rat striatal membranes after 30 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 371.48, ALogP 2.57, HBA 4, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)CN1CCCCNCC1CCc2ccccc2O1
InChIKey: PFLWEIMILZRZID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5HT7 receptor in Sprague-Dawley albinus rat hyphalamic membranes after 120 mins
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 371.48, ALogP 1.58, HBA 4, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): Cl.O=C1C2CCCCN2C(=O)CN1CCCCNCC1CCc2ccccc2O1
InChIKey: IHJLXXORUPZHKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR113808 from 5HT4 receptor in Sprague-Dawley albinus rat striatal membranes after 30 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 385.51, ALogP 1.97, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): Cl.O=C1C2CCSN2C(=O)N1CCCCNCC1CCc2ccccc2O1
InChIKey: RZLYQXXQANBSJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5HT7 receptor in Sprague-Dawley albinus rat hyphalamic membranes after 120 mins
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 375.49, ALogP 2.43, HBA 5, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): Cl.O=C1C2CSCN2C(=O)N1CCCCNCC1CCc2ccccc2O1
InChIKey: HMCSAXHALXARAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5HT7 receptor in Sprague-Dawley albinus rat hyphalamic membranes after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 375.49, ALogP 2.09, HBA 5, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): Cl.O=C1CSC(=O)N1CCCCNCC1CCc2ccccc2O1
InChIKey: GREKBCSYJOUNLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5HT7 receptor in Sprague-Dawley albinus rat hyphalamic membranes after 120 mins
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 334.44, ALogP 2.45, HBA 5, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCNCC1CCc2ccccc2O1
InChIKey: RQYBASXMSRKLCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5HT7 receptor in Sprague-Dawley albinus rat hyphalamic membranes after 120 mins
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 343.43, ALogP 1.79, HBA 4, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCCNCC1CCc2ccccc2O1
InChIKey: YMIWBGLSLDTUBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5HT7 receptor in Sprague-Dawley albinus rat hyphalamic membranes after 120 mins
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 371.48, ALogP 2.57, HBA 4, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCCCNCC1CCc2ccccc2O1
InChIKey: ZCTPFUGDUAZLMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5HT7 receptor in Sprague-Dawley albinus rat hyphalamic membranes after 120 mins
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 385.51, ALogP 2.96, HBA 4, HBD 1, PSA 61.88, QED 0.52
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1C/C=C/CNCC1CCc2ccccc2O1
InChIKey: FGKQOVYQBDNUIY-BJILWQEISA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR113808 from 5HT4 receptor in Sprague-Dawley albinus rat striatal membranes after 30 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.44, ALogP 1.95, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1Cc1ccc(CNCC2CCc3ccccc3O2)cc1
InChIKey: NVKVSOZHPOKAOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR113808 from 5HT4 receptor in Sprague-Dawley albinus rat striatal membranes after 30 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.5, ALogP 3.1, HBA 4, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1Cc1cccc(CNCC2CCc3ccccc3O2)c1
InChIKey: RGEBESHEYBWJCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR113808 from 5HT4 receptor in Sprague-Dawley albinus rat striatal membranes after 30 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.5, ALogP 3.1, HBA 4, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): Cl.O=C1CSC(=O)N1CCCCCNCC1CCc2ccccc2O1
InChIKey: VNGMRVUHEZPTFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5HT7 receptor in Sprague-Dawley albinus rat hyphalamic membranes after 120 mins
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 348.47, ALogP 2.84, HBA 5, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): Cl.O=C1CSC(=O)N1CCCCCCNCC1CCc2ccccc2O1
InChIKey: ZQFYAHGRZCKOAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5HT7 receptor in Sprague-Dawley albinus rat hyphalamic membranes after 120 mins
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 362.5, ALogP 3.23, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): Cl.O=C1CSC(=O)N1CCCCCCCCNCC1CCc2ccccc2O1
InChIKey: DDVVFHDKVIBSFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5HT7 receptor in Sprague-Dawley albinus rat hyphalamic membranes after 120 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.55, ALogP 4.01, HBA 5, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CCOC(=O)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: UDIZIJFZESXMLQ-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 397.45, ALogP 4.12, HBA 9, HBD 0, PSA 87.22, QED 0.49
Compound (SMILES): CCOC(=O)CCCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: IVJITFLZWWSRAH-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 439.53, ALogP 4.31, HBA 9, HBD 0, PSA 87.22, QED 0.31
Compound (SMILES): CCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: LKHVEXIJPANGJG-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 427.94, ALogP 4.04, HBA 9, HBD 0, PSA 87.22, QED 0.45
Compound (SMILES): C[C@H](N)Cc1ccc(O)cc1
InChIKey: GIKNHHRFLCDOEU-ZETCQYMHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activation of rat TAAR1 expressed in HEK293 cells assessed as accumulation of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 151.21, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.67
Compound (SMILES): C[C@@H](N)Cc1ccc2c(c1)OCO2
InChIKey: NGBBVGZWCFBOGO-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in Sprague-Dawley rat frontal cortex membranes measured after 15 mins by scintillation counting method
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 179.22, ALogP 1.3, HBA 3, HBD 1, PSA 44.48, QED 0.74
Compound (SMILES): CN[C@H](C)Cc1ccccc1
InChIKey: MYWUZJCMWCOHBA-SECBINFHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activation of rat TAAR1 expressed in HEK293 cells assessed as accumulation of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 149.24, ALogP 1.84, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCN/C(=N\C#N)c2ccccn2)CC1
InChIKey: QDINHVYVESYLKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from Sprague-Dawley rat brain cortex serotonin 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 4.68 nM (pChEMBL 8.329999923706055)
Descriptors: MW 378.48, ALogP 2.12, HBA 6, HBD 1, PSA 76.78, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(CCCN/C(=N\C#N)c3ccccn3)CC2)cc1
InChIKey: CVZMDIHZFOVDBI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat corpora striatum dopamine D1 receptor after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 2.12, HBA 6, HBD 1, PSA 76.78, QED 0.34
Compound (SMILES): CCOc1ccccc1N1CCN(CCCN/C(=N\C#N)c2ccccn2)CC1
InChIKey: NHUMMWMTKRGTLW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat corpora striatum dopamine D1 receptor after 15 mins by liquid scintillation counting
Measurement: Ki = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 392.51, ALogP 2.51, HBA 6, HBD 1, PSA 76.78, QED 0.32
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2ccccc2C#N)CC1)c1ccccn1
InChIKey: QBDAVEJFBHZORN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from Sprague-Dawley rat brain cortex serotonin 5-HT2C receptor after 15 mins by liquid scintillation counting in presence of 5-HT2A blocker, spiperone
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 373.46, ALogP 1.98, HBA 6, HBD 1, PSA 91.34, QED 0.36
Compound (SMILES): Cc1cccc(N2CCN(CCCN/C(=N\C#N)c3ccccn3)CC2)c1C
InChIKey: JHFSEBODCGAYRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from Sprague-Dawley rat brain cortex serotonin 5-HT2C receptor after 15 mins by liquid scintillation counting in presence of 5-HT2A blocker, spiperone
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 376.51, ALogP 2.73, HBA 5, HBD 1, PSA 67.55, QED 0.36
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccn1
InChIKey: OZUQLMIRFSQYTM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat corpora striatum dopamine D1 receptor after 15 mins by liquid scintillation counting
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 382.9, ALogP 2.76, HBA 5, HBD 1, PSA 67.55, QED 0.36