lovingscience/chembl-v37-raw-activities huggingface dataset:
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha 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 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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 10 nM (pChEMBL 8)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha 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 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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha 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 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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha 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 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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha 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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha 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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha 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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha 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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha 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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 990 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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 383.62, ALogP 5.49, HBA 3, HBD 1, PSA 49.77, QED 0.24
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: WSJWUIDLGZAXID-GOEBONIOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97571
Assay: Inhibition of rat CAPN1 using BODIPY-labeled casein substrate by fluorometric analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 372.46, ALogP 1.86, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(C(C)NC(C)=O)n3)cc2c2c1ncn2C
InChIKey: HJNOHXBEFNKEHY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 363.43, ALogP 2.75, HBA 6, HBD 3, PSA 100.52, QED 0.52
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)COC)n3)cc2c2c1ncn2C
InChIKey: ULTCRVJUAZCGPP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
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 [3H]DHT from human androgen receptor expressed in Escherichia coli BL21 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 [3H]DHT from human androgen receptor expressed in Escherichia coli BL21 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 [3H]DHT from human androgen receptor expressed in Escherichia coli BL21 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 [3H]DHT from human androgen receptor expressed in Escherichia coli BL21 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 [3H]DHT from human androgen receptor expressed in Escherichia coli BL21 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs in presence of 5% human serum albumin
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 583.92, ALogP 5.85, HBA 6, HBD 2, PSA 100.63, QED 0.33
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZAYWNIIRYMQVOL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs in presence of 5% human serum albumin
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 569.9, ALogP 5.46, HBA 6, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): O=C(NCCN1CCNCC1)c1ccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: YBYQNPWTUUEIRZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs in presence of 5% human serum albumin
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 584.91, ALogP 4.27, HBA 7, HBD 3, PSA 112.66, QED 0.34
Compound (SMILES): O=C(NCCN1CCCCC1)c1cccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: ANRVKRAATRXECV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs in presence of 5% human serum albumin
Measurement: Ki = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 583.92, ALogP 5.85, HBA 6, HBD 2, PSA 100.63, QED 0.33
Compound (SMILES): O=C(NCCN1CCCC1)c1cccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: RXLINTREBYMMMC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs in presence of 5% human serum albumin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 569.9, ALogP 5.46, HBA 6, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): O=C(NCCN1CCNCC1)c1cccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: XVTYAHGXCRRHMV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs in presence of 5% human serum albumin
Measurement: Ki = 2511 nM (pChEMBL 5.599999904632568)
Descriptors: MW 584.91, ALogP 4.27, HBA 7, HBD 3, PSA 112.66, QED 0.34
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: VNZBSMSVQFYVMF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs in presence of 5% human serum albumin
Measurement: Ki = 1585 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(NCCN1CCCC1)c1ccccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: PRMHAEAYGNFVPS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs in presence of 5% human serum albumin
Measurement: Ki = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 569.9, ALogP 5.46, HBA 6, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: MOOYUABRDQDAPY-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 582.94, ALogP 6.46, HBA 5, HBD 2, PSA 87.74, QED 0.3
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: ZQLCCGNZHPPGNP-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 616.49, ALogP 6.82, HBA 5, HBD 2, PSA 87.74, QED 0.28
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: 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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 617.48, ALogP 6.22, HBA 6, HBD 2, PSA 100.63, QED 0.3
Compound (SMILES): Cc1cc(Oc2ccc(C(=O)NCCN3CCCCC3)cc2)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Cl
InChIKey: HPYVPUBFNFTSRZ-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 630.52, ALogP 7.13, HBA 5, HBD 2, PSA 87.74, QED 0.26
Compound (SMILES): COc1cc(Oc2ccc(C(=O)NCCN3CCCCC3)cc2)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Cl
InChIKey: FMMGEWPMVFMHDR-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 646.52, ALogP 6.83, HBA 6, HBD 2, PSA 96.97, QED 0.25
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: NXOAOIZUIUYABU-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 602.46, ALogP 6.43, HBA 5, HBD 2, PSA 87.74, QED 0.29
Compound (SMILES): Cc1cc(Oc2ccc(C(=O)NCCN3CCCC3)cc2)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Cl
InChIKey: MCUUHFLEFBJLQG-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 616.49, ALogP 6.74, HBA 5, HBD 2, PSA 87.74, QED 0.28
Compound (SMILES): COc1cc(Oc2ccc(C(=O)NCCN3CCCC3)cc2)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Cl
InChIKey: JGGXGLYMIBMQAT-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 632.49, ALogP 6.44, HBA 6, HBD 2, PSA 96.97, QED 0.27
Compound (SMILES): O=C(NCCN1CCC(F)(F)C1)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: YYVCSHFGHNSUDA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 638.44, ALogP 6.68, HBA 5, HBD 2, PSA 87.74, QED 0.26
Compound (SMILES): Cc1cc(C(=O)NCCN2CCCCC2)ccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: QFGIJXOCXFOLFD-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 630.52, ALogP 7.13, HBA 5, HBD 2, PSA 87.74, QED 0.26
Compound (SMILES): COc1cc(C(=O)NCCN2CCCCC2)ccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NJXAMPZWYFRQTL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 646.52, ALogP 6.83, HBA 6, HBD 2, PSA 96.97, QED 0.25
Compound (SMILES): Cc1cc(C(=O)NCCN2CCCC2)ccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: OSCPGWPTNVWTPZ-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 616.49, ALogP 6.74, HBA 5, HBD 2, PSA 87.74, QED 0.28
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
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 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 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 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 = 8 nM (pChEMBL 8.100000381469727)
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 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 = 74 nM (pChEMBL 7.130000114440918)
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 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 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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley albinus rat striatal membranes after 15 mins
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-RBMDBAKPSA-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 = 41 nM (pChEMBL 7.389999866485596)
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 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 = 68 nM (pChEMBL 7.170000076293945)
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 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 = 66 nM (pChEMBL 7.179999828338623)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley albinus rat striatal membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
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 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 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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley albinus rat striatal membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley albinus rat striatal membranes after 15 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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley albinus rat striatal membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley albinus rat striatal membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley albinus rat striatal membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley albinus rat striatal membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
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 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 = 63 nM (pChEMBL 7.199999809265137)
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 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 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 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 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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley albinus rat striatal membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley albinus rat striatal membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley albinus rat striatal membranes after 15 mins
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
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 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 397.45, ALogP 4.12, HBA 9, HBD 0, PSA 87.22, QED 0.49
Compound (SMILES): COC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: JIRSUNIMILJIAQ-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 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.45, ALogP 3.14, HBA 9, HBD 0, PSA 87.22, QED 0.49
Compound (SMILES): CCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: LVNFQRWCWIFONB-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 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 411.48, ALogP 3.53, HBA 9, HBD 0, PSA 87.22, QED 0.47
Compound (SMILES): CCOC(=O)C(C)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: ZHIVDQYDASYUSL-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 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 425.51, ALogP 3.92, HBA 9, HBD 0, PSA 87.22, QED 0.45
Compound (SMILES): CCOC(=O)C(C)(C)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: HBHSJFGBSKLWDC-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 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 439.53, ALogP 4.31, HBA 9, HBD 0, PSA 87.22, QED 0.43
Compound (SMILES): CC(C)OC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: WFVAEJDAGDCQRS-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 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 425.51, ALogP 3.92, HBA 9, HBD 0, PSA 87.22, QED 0.45
Compound (SMILES): CCCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: UQUBRRBDNGDTLU-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 425.51, ALogP 3.92, HBA 9, HBD 0, PSA 87.22, QED 0.44
Compound (SMILES): COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1
InChIKey: LRCYIGFALPKLCL-HSZRJFAPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 550.15, ALogP 5.74, HBA 6, HBD 1, PSA 70.59, QED 0.32
Compound (SMILES): CCOC(=O)CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: PGSWAJPRAOTATG-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 425.51, ALogP 3.92, HBA 9, HBD 0, PSA 87.22, QED 0.44
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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 439.53, ALogP 4.31, HBA 9, HBD 0, PSA 87.22, QED 0.31
Compound (SMILES): CCOC(=O)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: KKBLLOYWQIAELP-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 413.91, ALogP 4.63, HBA 9, HBD 0, PSA 87.22, QED 0.46
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 Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 427.94, ALogP 4.04, HBA 9, HBD 0, PSA 87.22, QED 0.45
Compound (SMILES): CCOC(=O)C(C)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: QUKUVQDICLTNQE-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 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 441.96, ALogP 4.43, HBA 9, HBD 0, PSA 87.22, QED 0.43
Compound (SMILES): CCOC(=O)C(C)(C)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: ZUCYQKGRWLQZFV-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 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 455.99, ALogP 4.82, HBA 9, HBD 0, PSA 87.22, QED 0.4
Compound (SMILES): CCOC(=O)CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: HGLVPHILIRYFQS-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 441.96, ALogP 4.43, HBA 9, HBD 0, PSA 87.22, QED 0.41