lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): Nc1nc(N)c2nc(-c3ccc(O)c(O)c3)c(-c3ccc(O)c(O)c3)nc2n1
InChIKey: UALXDORCKXAHJH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 378.35, ALogP 1.74, HBA 10, HBD 6, PSA 184.52, QED 0.28
Compound (SMILES): Nc1ccc2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2c1
InChIKey: ABRXGDFENWZLCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 329.36, ALogP 3.96, HBA 5, HBD 3, PSA 92.26, QED 0.48
Compound (SMILES): Oc1cccc(-c2nc3cncnc3nc2-c2cccc(O)c2)c1
InChIKey: CCAGYSMBBCSYDP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.32, ALogP 3.17, HBA 6, HBD 2, PSA 92.02, QED 0.59
Compound (SMILES): Oc1cccc(-c2nc3nc(O)nc(O)c3nc2-c2cccc(O)c2)c1
InChIKey: MCICQGDYMXZNFS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 348.32, ALogP 2.58, HBA 8, HBD 4, PSA 132.48, QED 0.43
Compound (SMILES): Nc1nc(O)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: JLQDCVBDNYDXEU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 347.33, ALogP 2.45, HBA 8, HBD 4, PSA 138.27, QED 0.43
Compound (SMILES): Nc1ncnc2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc12
InChIKey: ULBIVVURQUFTNP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.34, ALogP 2.75, HBA 7, HBD 3, PSA 118.04, QED 0.52
Compound (SMILES): Nc1nc(NCCCN2CCOCC2)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: CCJWJJHYXGCRIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 473.54, ALogP 2.88, HBA 10, HBD 4, PSA 142.54, QED 0.3
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)cnc2n1
InChIKey: UOORQSPLBHUQDQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma
Measurement: IC50 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 254.25, ALogP 0.96, HBA 7, HBD 3, PSA 123.83, QED 0.59
Compound (SMILES): Nc1nc(N)c2nc(-c3ccc(O)c(O)c3)cnc2n1
InChIKey: RENIFQAUBSYIID-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 270.25, ALogP 0.66, HBA 8, HBD 4, PSA 144.06, QED 0.47
Compound (SMILES): Nc1nc(N)c2nc(-c3ccc(O)cc3)cnc2n1
InChIKey: FUTZONJYAAOCTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 254.25, ALogP 0.96, HBA 7, HBD 3, PSA 123.83, QED 0.59
Compound (SMILES): Nc1nc(N)c2nc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)nc2n1
InChIKey: OQWMHOAPOCKKHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): Cc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: PAZNMSHBVDFVSA-NNYOOSKESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 286.42, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CCCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: SNMHUYUZYYNVIH-OKSLILNBSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of tubulin polymerization.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 314.47, ALogP 4.56, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): CCCCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: ZWOYTFHYZDNSHZ-KOLYYURTSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of tubulin polymerization.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 328.5, ALogP 4.95, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): Nc1nc(N)c2ncc(-c3cccc(O)c3)nc2n1
InChIKey: VBCKVDMYOQPHSH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 254.25, ALogP 0.96, HBA 7, HBD 3, PSA 123.83, QED 0.59
Compound (SMILES): Nc1nc(N)c2ncc(-c3ccc(O)cc3)nc2n1
InChIKey: FVZABFCAUBTPSL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 254.25, ALogP 0.96, HBA 7, HBD 3, PSA 123.83, QED 0.59
Compound (SMILES): Nc1nc(N)c2ncc(-c3ccc(O)c(O)c3)nc2n1
InChIKey: USBFGEGDJQLDEG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 270.25, ALogP 0.66, HBA 8, HBD 4, PSA 144.06, QED 0.47
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(N)=O
InChIKey: YPTXYDHKDASCQQ-GJGATLCTSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in placental microsomes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 394.49, ALogP 2.59, HBA 5, HBD 2, PSA 121.71, QED 0.82
Compound (SMILES): COc1cccc(-c2nc3nc(N)nc(N)c3nc2-c2cccc(OC)c2)c1
InChIKey: OMTVAGKOENPQBI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 374.4, ALogP 2.94, HBA 8, HBD 2, PSA 122.06, QED 0.56
Compound (SMILES): COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(N)=O)CC[C@@H]12
InChIKey: UEWRMPOZRVZJEA-HZLQQORQSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in placental microsomes
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 424.52, ALogP 2.6, HBA 6, HBD 2, PSA 130.94, QED 0.76
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(OCC(O)CO)c3)c(-c3cccc(OCC(O)CO)c3)nc2n1
InChIKey: YSCIYDATXPXTPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 494.51, ALogP 0.38, HBA 12, HBD 6, PSA 202.98, QED 0.18
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: MSXGPNPZSOMICT-DJUZNYNKSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPSR expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 2171.52
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: MEZZZJWZYULIIE-BRYIGPOFSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPSR expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 2201.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: QYMCVZZLNAVKMF-BRYIGPOFSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPSR expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 2201.55
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O
InChIKey: XHVANRXEGZHQOX-GYDKITGDSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPSR expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 2157.49
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O
InChIKey: PJGJGTXURNBPOD-APMADJRRSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPSR expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 2171.52
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: MEZZZJWZYULIIE-UYOCUADFSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPSR expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 2201.55
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: YPEWJRLXCMBDTK-UYOCUADFSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPSR expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 2201.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: QYMCVZZLNAVKMF-UYOCUADFSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPSR expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 2201.55
Compound (SMILES): Nc1ncnc2nc(-c3ccc(O)c(O)c3)cnc12
InChIKey: XBUHCGAFDXGUFA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 255.24, ALogP 1.08, HBA 7, HBD 3, PSA 118.04, QED 0.56
Compound (SMILES): Nc1ncnc2ncc(-c3ccc(O)c(O)c3)nc12
InChIKey: MNHHWAUMHIWPLO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 255.24, ALogP 1.08, HBA 7, HBD 3, PSA 118.04, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O
InChIKey: UFRAXFROZVNVKG-WQKNCZHZSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPSR expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 2140.51
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: UGUCUXXITIPHLW-XNNGLNBXSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPSR expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 2185.55
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: CJOYXTISFFPSGA-OHOMDISFSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPSR expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 2215.57
Compound (SMILES): CSCC[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: WFHJDCYENZRKNH-OHOMDISFSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPSR expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 2215.57
Compound (SMILES): CN(c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1
InChIKey: BKAFQOMHUUCVKB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis DHFR
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 440.42, ALogP 0.4, HBA 10, HBD 5, PSA 210.54, QED 0.32
Compound (SMILES): C[C@H](C[C@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XMIXAXLPZCFFCG-YWWFIXNNSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 406.61, ALogP 4.72, HBA 3, HBD 3, PSA 77.76, QED 0.63
Compound (SMILES): C[C@H](C[C@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](C)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LPHVFIFMGROHAK-AQQOVXDJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 420.63, ALogP 4.97, HBA 3, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): CC[C@@H]1C2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)O)CC[C@H]3[C@@H]2[C@@H]1O
InChIKey: HSINOMROUCMIEA-ABSMMASCSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 434.66, ALogP 5.36, HBA 3, HBD 3, PSA 77.76, QED 0.54
Compound (SMILES): C[C@H](C[C@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: XKZHNFLHDHLLRG-SDQPWGEZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 422.61, ALogP 3.69, HBA 4, HBD 4, PSA 97.99, QED 0.55
Compound (SMILES): C[C@H](C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
InChIKey: XMIXAXLPZCFFCG-TWSNYGBESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 406.61, ALogP 4.72, HBA 3, HBD 3, PSA 77.76, QED 0.63
Compound (SMILES): C[C@H](C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O
InChIKey: XKZHNFLHDHLLRG-MZMKJWROSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 51900 nM (pChEMBL 4.284999847412109)
Descriptors: MW 422.61, ALogP 3.69, HBA 4, HBD 4, PSA 97.99, QED 0.55
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)C(C)C
InChIKey: BXIFNVGZIMFBQB-DYDSHOKNSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current in presence of 20 nM LVVYPWA peptide by two electrode voltage clamping technique
Measurement: IC50 = 0.0481 nM (pChEMBL 10.319999694824219)
Descriptors: MW 877.05, ALogP 1.22, HBA 10, HBD 10, PSA 285.38, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: JZZWLFSCHMSJQR-XXWLAZNXSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current by two electrode voltage clamping technique
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 834.97, ALogP 0.2, HBA 10, HBD 10, PSA 285.38, QED 0.08
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: HOZWDBPFSGBJBM-DTSDQQARSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current by two electrode voltage clamping technique
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 849, ALogP 0.59, HBA 10, HBD 10, PSA 285.38, QED 0.08
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: COEPOBZXGUREGL-BYZYSQTKSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current by two electrode voltage clamping technique
Measurement: IC50 = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 859.04, ALogP 1.31, HBA 9, HBD 9, PSA 251.16, QED 0.15
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCC1
InChIKey: OWTHJYUQHWCFSN-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain synaptosomal membrane
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 382.59, ALogP 7.4, HBA 2, HBD 1, PSA 29.46, QED 0.41
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCCCC1
InChIKey: MFERCRZCIIIZQD-DHIUTWEWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain synaptosomal membrane
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 410.64, ALogP 8.18, HBA 2, HBD 1, PSA 29.46, QED 0.38
Compound (SMILES): CCCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1
InChIKey: NNWPXGZOIZSJCT-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain synaptosomal membrane
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 382.59, ALogP 7.4, HBA 2, HBD 1, PSA 29.46, QED 0.39
Compound (SMILES): CCCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCC1
InChIKey: YXYYDNCXLJVCMQ-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain synaptosomal membrane
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 396.62, ALogP 7.79, HBA 2, HBD 1, PSA 29.46, QED 0.38
Compound (SMILES): CCCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCCC1
InChIKey: YXRDKOMUUVDJHX-DHIUTWEWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain synaptosomal membrane
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 410.64, ALogP 8.18, HBA 2, HBD 1, PSA 29.46, QED 0.36
Compound (SMILES): CCCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCCCC1
InChIKey: ABRGNAABLFFAJV-DNQXCXABSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain synaptosomal membrane
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 424.67, ALogP 8.57, HBA 2, HBD 1, PSA 29.46, QED 0.35
Compound (SMILES): CCCC/C=C\C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1
InChIKey: MIBXXFOVSMBLME-JFYHIKNKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain synaptosomal membrane
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 366.55, ALogP 6.78, HBA 2, HBD 1, PSA 29.46, QED 0.46
Compound (SMILES): CCCC/C=C\C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCC1
InChIKey: VNIMNSRMCXZDTC-RLXGWWSRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain synaptosomal membrane
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 380.57, ALogP 7.17, HBA 2, HBD 1, PSA 29.46, QED 0.43
Compound (SMILES): CCCC/C=C\C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCCC1
InChIKey: IMXISWSOLMLUJU-XWBPFNTBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain synaptosomal membrane
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 394.6, ALogP 7.56, HBA 2, HBD 1, PSA 29.46, QED 0.41
Compound (SMILES): CCCC/C=C\C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCCCC1
InChIKey: KBLJNNCZJNUUHU-CIFQQXJFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain synaptosomal membrane
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 408.63, ALogP 7.95, HBA 2, HBD 1, PSA 29.46, QED 0.4
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CN(c2ccccc2)C(=O)O1)C(C)C
InChIKey: XESKRTWBOYRKRZ-PIGSMKKWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Wild type HIV1 Protease by FRET based assay
Measurement: Ki = 131.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 614.74, ALogP 3.38, HBA 6, HBD 4, PSA 137.07, QED 0.22
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)C(C)C
InChIKey: XESKRTWBOYRKRZ-QDNWXXHKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Wild type HIV1 Protease by FRET based assay
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 614.74, ALogP 3.38, HBA 6, HBD 4, PSA 137.07, QED 0.22
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)c(F)c2)C(=O)O1)C(C)C
InChIKey: JPSCLCKRSRMCFP-PKAIDYEGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Wild type HIV1 Protease by FRET based assay
Measurement: Ki = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 650.72, ALogP 3.66, HBA 6, HBD 4, PSA 137.07, QED 0.21
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(F)(F)F)c2)C(=O)O1)C(C)C
InChIKey: LLSDCSYISTWPMW-QDNWXXHKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Wild type HIV1 Protease by FRET based assay
Measurement: Ki = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 682.74, ALogP 4.4, HBA 6, HBD 4, PSA 137.07, QED 0.2
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(C)=O)c2)C(=O)O1)C(C)C
InChIKey: CZPLKLADANMGQQ-JUZBSFEJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Wild type HIV1 Protease by FRET based assay
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 656.78, ALogP 3.58, HBA 7, HBD 4, PSA 154.14, QED 0.18
Compound (SMILES): CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)N1CCCNC1=O
InChIKey: YTEURAFEAFHROU-FLIXOAOSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Wild type HIV1 Protease by FRET based assay
Measurement: Ki = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 655.8, ALogP 3.66, HBA 6, HBD 4, PSA 140.31, QED 0.21
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)C(C)(C)C
InChIKey: TUIJZRRAKRNJGG-CEGHPUJGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Wild type HIV1 Protease by FRET based assay
Measurement: Ki = 3.51 nM (pChEMBL 8.460000038146973)
Descriptors: MW 644.77, ALogP 3.99, HBA 7, HBD 4, PSA 146.3, QED 0.22
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1
InChIKey: ODZZSPNMADKGPQ-DYTOPAQESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Wild type HIV1 Protease by FRET based assay
Measurement: Ki = 8.05 nM (pChEMBL 8.09000015258789)
Descriptors: MW 635.76, ALogP 4.91, HBA 6, HBD 3, PSA 117.2, QED 0.18
Compound (SMILES): CC(=O)c1cccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)COc3c(C)cccc3C)OC2=O)c1
InChIKey: UVTHAOVACKMIFO-ZYXDSXQBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Wild type HIV1 Protease by FRET based assay
Measurement: Ki = 35.11 nM (pChEMBL 7.460000038146973)
Descriptors: MW 677.8, ALogP 5.12, HBA 7, HBD 3, PSA 134.27, QED 0.15
Compound (SMILES): CC(=O)c1ccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)COc3c(C)cccc3C)OC2=O)cc1
InChIKey: VEJOBLYVGLPABL-ZYXDSXQBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Wild type HIV1 Protease by FRET based assay
Measurement: Ki = 39.87 nM (pChEMBL 7.400000095367432)
Descriptors: MW 677.8, ALogP 5.12, HBA 7, HBD 3, PSA 134.27, QED 0.15
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H]1CN(c2ccccc2)C(=O)O1
InChIKey: XSHNENOGALPUOZ-KNYYLJOQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Wild type HIV1 Protease by FRET based assay
Measurement: Ki = 4731 nM (pChEMBL 5.329999923706055)
Descriptors: MW 635.76, ALogP 4.91, HBA 6, HBD 3, PSA 117.2, QED 0.18
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1
InChIKey: XSHNENOGALPUOZ-DYTOPAQESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Wild type HIV1 Protease by FRET based assay
Measurement: Ki = 7.28 nM (pChEMBL 8.140000343322754)
Descriptors: MW 635.76, ALogP 4.91, HBA 6, HBD 3, PSA 117.2, QED 0.18
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(F)(F)F)c2)C(=O)O1
InChIKey: BFHBZKMCMTWBSI-DYTOPAQESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Wild type HIV1 Protease by FRET based assay
Measurement: Ki = 21.63 nM (pChEMBL 7.670000076293945)
Descriptors: MW 703.76, ALogP 5.93, HBA 6, HBD 3, PSA 117.2, QED 0.15
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1
InChIKey: RWBIVIUXFGDQLF-JSRYUEOTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Wild type HIV1 Protease by FRET based assay
Measurement: Ki = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 635.72, ALogP 4.19, HBA 7, HBD 3, PSA 126.43, QED 0.2
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H]1CN(c2ccccc2)C(=O)O1)O[C@@H]1CCOC1
InChIKey: VUSUYRYQWVAXMK-ATVLPVODSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Wild type HIV1 Protease by FRET based assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 587.67, ALogP 3.62, HBA 7, HBD 3, PSA 126.43, QED 0.3
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(F)(F)F)c2)C(=O)O1)OCc1cccnc1
InChIKey: JBHCPNAOYVCBLC-MCEBTLFFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Wild type HIV1 Protease by FRET based assay
Measurement: Ki = 41.09 nM (pChEMBL 7.389999866485596)
Descriptors: MW 676.69, ALogP 5.44, HBA 7, HBD 3, PSA 130.09, QED 0.17
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)C(C)(C)C
InChIKey: HURZZMNNKMZLQC-YIPNQBBMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Wild type HIV1 Protease by FRET based assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 611.74, ALogP 2.86, HBA 8, HBD 4, PSA 149.54, QED 0.25
Compound (SMILES): N[C@@H](CC[PH](=O)O)C(=O)O
InChIKey: IDBRULKICVRMNG-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGluR4 receptor expressed HEK293 cells assessed as effect on inositol phosphate production
Measurement: EC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 167.1, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.48
Compound (SMILES): N[C@@H](CCP(O)(O)=S)C(=O)O
InChIKey: SBYYVZHQFAJJDQ-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGluR4 receptor expressed HEK293 cells assessed as effect on inositol phosphate production
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 199.17, ALogP -0.92, HBA 3, HBD 4, PSA 103.78, QED 0.44
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)C(C)(C)C
InChIKey: KLUPNGHJEAUIGT-YIPNQBBMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Wild type HIV1 Protease by FRET based assay
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 611.74, ALogP 2.86, HBA 8, HBD 4, PSA 149.54, QED 0.25
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)[C@@H]1CN(c2ccccc2)C(=O)O1
InChIKey: GQKWNYLKLDCKEF-ZQWQDMLBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Wild type HIV1 Protease by FRET based assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 740.82, ALogP 4.72, HBA 9, HBD 3, PSA 153.64, QED 0.14
Compound (SMILES): CC(=O)c1cccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CN(Cc3ccc(-c4ccccn4)cc3)NC(=O)[C@@H]3CN(c4cccc(C(C)=O)c4)C(=O)O3)OC2=O)c1
InChIKey: BEQKYIIVCGSEAQ-IWWWZYECSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Wild type HIV1 Protease by FRET based assay
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 824.89, ALogP 5.13, HBA 11, HBD 3, PSA 187.78, QED 0.09
Compound (SMILES): NCCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1ccccc1-2
InChIKey: ZLOLZFMMXNNFQY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 349.35, ALogP 2.47, HBA 6, HBD 1, PSA 108.23, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C(=O)c1c-2n(CCCN)c(=O)c2ccccc12
InChIKey: ZXQWPYBSFPAGRZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RXRE-luciferase reporter gene assay
Measurement: EC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 334.38, ALogP 2.57, HBA 5, HBD 1, PSA 74.32, QED 0.62
Compound (SMILES): Cc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(C(C)(C)C#N)c(Cl)c4)(C4CCCC4)OC3=O)nc2n1
InChIKey: UNESVAYUOLKFAJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 548.09, ALogP 6.06, HBA 8, HBD 1, PSA 113.4, QED 0.36
Compound (SMILES): Cc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nc2n1
InChIKey: XPRDGKCNHYYXEJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 531.63, ALogP 5.54, HBA 8, HBD 1, PSA 113.4, QED 0.4
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCN(CCCc2cccc(CCCN(CCCC(=O)NC3CCN(CCOC(=O)c4cc(Cl)c(N)cc4OC)CC3)C(=O)C(C)(C)C)c2)C(=O)C(C)(C)C)CC1
InChIKey: CVQMXWHGZRKUFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1152.32
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCCCNC(=O)C2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
InChIKey: UZICMHIUCNUJMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 779.76, ALogP 4.16, HBA 12, HBD 4, PSA 187.78, QED 0.1
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCCCCCCCCNC(=O)C2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
InChIKey: FMLZZRADBXIUOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 849.9, ALogP 6.11, HBA 12, HBD 4, PSA 187.78, QED 0.06
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccn3)cc2)CC1
InChIKey: BQTAJAHHYFXDDH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 444.58, ALogP 4.09, HBA 5, HBD 1, PSA 57.7, QED 0.5
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2cccc(=O)[nH]2)cc1
InChIKey: GTRAXVNCZVAHOO-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 497.43, ALogP 4.46, HBA 4, HBD 2, PSA 68.44, QED 0.47
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)NC/C=C/CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2)n1
InChIKey: IEANVAFYLZJSPC-NSCUHMNNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 495.45, ALogP 5.47, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)NC/C=C/CN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: MTJYJBYKMIGLMS-NSCUHMNNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 495.45, ALogP 5.47, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2cccc[n+]2[O-])cc1
InChIKey: MYAGOYYEDQFEPL-DUXPYHPUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 497.43, ALogP 4.4, HBA 4, HBD 1, PSA 62.52, QED 0.3
Compound (SMILES): O=C(NC/C=C/C[N+]1([O-])CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: HGHZRWWRCHMWQC-ONEGZZNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 497.43, ALogP 5.18, HBA 4, HBD 1, PSA 68.29, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc(-c3ccccn3)cc2)CC1
InChIKey: UCNUZCBZAAKMDU-VOTSOKGWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 442.56, ALogP 3.87, HBA 5, HBD 1, PSA 57.7, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
InChIKey: UUYDEYACQFNFMI-VOTSOKGWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 453.59, ALogP 4.37, HBA 4, HBD 1, PSA 44.81, QED 0.42
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: JTJUCUMXKUPFBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 499.44, ALogP 4.36, HBA 5, HBD 2, PSA 68.7, QED 0.48
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: RJAHNHBPWHWZAB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 510.47, ALogP 4.87, HBA 4, HBD 2, PSA 55.81, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2ccc(-c3ccccn3)cc2)CC1
InChIKey: YPXXSRYKHFAWBF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 460.58, ALogP 3.06, HBA 6, HBD 2, PSA 77.93, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
InChIKey: TUZMIWVHPWQEBK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 471.6, ALogP 3.57, HBA 5, HBD 2, PSA 65.04, QED 0.41
Compound (SMILES): CC(=O)OC(CCNC(=O)c1ccc(-c2ccccn2)cc1)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: KSTDXOPMADKXRO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 541.48, ALogP 4.93, HBA 6, HBD 1, PSA 74.77, QED 0.39
Compound (SMILES): O=C(NCC(O)CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: ZQBFPGSJRSEUAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 499.44, ALogP 4.36, HBA 5, HBD 2, PSA 68.7, QED 0.48
Compound (SMILES): O=C(NCC(O)CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: RUZJOGYMPJWMOY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 510.47, ALogP 4.87, HBA 4, HBD 2, PSA 55.81, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)CNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
InChIKey: DFRZQKVBIWCZAV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 471.6, ALogP 3.57, HBA 5, HBD 2, PSA 65.04, QED 0.41
Compound (SMILES): O=C(NC[C@H]1C[C@@H]1CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: KRMPDMJUDCQCAJ-FGZHOGPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 495.45, ALogP 5.24, HBA 4, HBD 1, PSA 48.47, QED 0.49
Compound (SMILES): O=C(NC[C@H]1C[C@H]1CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: KRMPDMJUDCQCAJ-YADHBBJMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 495.45, ALogP 5.24, HBA 4, HBD 1, PSA 48.47, QED 0.49
Compound (SMILES): N[C@H](C(=O)O)[C@H]1C[C@@H]1S(=O)(=O)O
InChIKey: XFYDZMMMXYAZLT-HZLVTQRSSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Displacement of [3H]quisqualate from mGluR1 receptor expressed in BHK cells
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 195.2, ALogP -1.33, HBA 4, HBD 3, PSA 117.69, QED 0.48
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1C[C@H]1S(=O)(=O)O
InChIKey: XFYDZMMMXYAZLT-JJYYJPOSSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Displacement of [3H]quisqualate from mGluR1 receptor expressed in BHK cells
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 195.2, ALogP -1.33, HBA 4, HBD 3, PSA 117.69, QED 0.48
Compound (SMILES): N[C@@H](C(=O)O)[C@@H]1C[C@H]1S(=O)(=O)O
InChIKey: XFYDZMMMXYAZLT-BXXZVTAOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5 receptor expressed in BHK cells
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 195.2, ALogP -1.33, HBA 4, HBD 3, PSA 117.69, QED 0.48