lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: OBFPDOMCBFUMBH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 969.23, ALogP 5.39, HBA 14, HBD 2, PSA 145, QED 0.06
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: OTFGIKBDQRIECS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 997.29, ALogP 6.17, HBA 14, HBD 2, PSA 145, QED 0.05
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: JPDDFPJRGRBBJU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1013.29
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: KXMILNJJEHWZPF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1041.34
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: FKPUMTSFODZMAY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1101.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: AMKQYZPSQCPQGB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1129.45
Compound (SMILES): CCOCCOc1ccn2ncc(C(=O)NCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: BEYYMPWIMDYWDO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 481.6, ALogP 2.7, HBA 8, HBD 1, PSA 80.57, QED 0.4
Compound (SMILES): CCOCCOc1ccn2ncc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: PKJVDKUHFZYEMN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 495.62, ALogP 3.09, HBA 8, HBD 1, PSA 80.57, QED 0.37
Compound (SMILES): CCOCCOCc1ccn2ncc(C(=O)NCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: BBOKZSYVAQYXBY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 495.62, ALogP 2.84, HBA 8, HBD 1, PSA 80.57, QED 0.37
Compound (SMILES): CCOCCOCc1ccn2ncc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: WCIPIDQYCIFSCP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 509.65, ALogP 3.23, HBA 8, HBD 1, PSA 80.57, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccc(OCCOCCOCCOCCOc4ccn5ncc(C(=O)NCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: SKOOZXVTNXFHFP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 977.18, ALogP 4.39, HBA 17, HBD 2, PSA 170.37, QED 0.07
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cnn3ccc(OCCOCCOCCOCCOc4ccn5ncc(C(=O)NCCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: OSAOKFNDHSEFAK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1005.23
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccc(COCCOCCOCCOCCOCc4ccn5ncc(C(=O)NCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: YOPFVVBZYPEBHX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1005.23
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cnn3ccc(COCCOCCOCCOCCOCc4ccn5ncc(C(=O)NCCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: XPOABVKSLRGZDM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1033.28
Compound (SMILES): CC(C)(C)CC(c1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CCC(C(F)(F)F)CC1
InChIKey: IUQFLLUDDADQCI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.54, ALogP 7.75, HBA 2, HBD 1, PSA 40.54, QED 0.4
Compound (SMILES): CCOCCOCc1ccc(N2CCN(CCCCNC(=O)c3ccccc3)CC2)c(OC)c1
InChIKey: CYHIQHDBFGBIFJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.63, ALogP 3.58, HBA 6, HBD 1, PSA 63.27, QED 0.43
Compound (SMILES): COc1cc(COCCOCCOCCOCCOCc2ccc(N3CCN(CCCCNC(=O)c4ccccc4)CC3)c(OC)c2)ccc1N1CCN(CCCCNC(=O)c2ccccc2)CC1
InChIKey: BGMQCQHMPBHOMK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 953.23, ALogP 6.15, HBA 13, HBD 2, PSA 135.77, QED 0.05
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(C)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: HJUXEQPTXUOUOQ-SNPVRQPZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of TRPV1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 503.73, ALogP 7.59, HBA 4, HBD 0, PSA 47.24, QED 0.17
Compound (SMILES): Oc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(O)c1
InChIKey: VNYLJYFMZAOGDD-NGYBGAFCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.24, ALogP 2.96, HBA 5, HBD 3, PSA 77.74, QED 0.6
Compound (SMILES): Oc1ccc(/C=N/Nc2nccnc2Cl)c(O)c1
InChIKey: ZZGUTSFAPDWRMW-GIDUJCDVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.67, ALogP 1.99, HBA 6, HBD 3, PSA 90.63, QED 0.58
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: XMUMBKFOUOBSOO-VXLYETTFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p100alpha H1047R mutant-mediated PKB phosphorylation at Ser473 in human HCT116 cells after 15 mins by immunoblot analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 398.4, ALogP 2.08, HBA 8, HBD 0, PSA 133.97, QED 0.37
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(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 H1047R mutant using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 428.43, ALogP 1.44, HBA 9, HBD 1, PSA 154.2, QED 0.34
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)COC)n3)cc2c2c1ncn2C
InChIKey: ULTCRVJUAZCGPP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.42, ALogP 1.82, HBA 7, HBD 3, PSA 109.75, QED 0.47
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCc1cccc2ccccc12
InChIKey: IFIOBXGPDCZFHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 352.44, ALogP 2.53, HBA 4, HBD 1, PSA 65.54, QED 0.61
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCC1CCc2ccccc2O1
InChIKey: YOHAOZXRTRJFLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley albinus rat frontal cortex 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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 371.48, ALogP 2.57, HBA 4, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)CN1CCCCNCC1CCc2ccccc2O1
InChIKey: PFLWEIMILZRZID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley albinus rat frontal cortex 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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 385.51, ALogP 1.97, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): Cl.O=C1C2CCSN2C(=O)N1CCCCNCC1CCc2ccccc2O1
InChIKey: RZLYQXXQANBSJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley albinus rat frontal cortex 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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley albinus rat frontal cortex 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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley albinus rat frontal cortex 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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley albinus rat frontal cortex 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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley albinus rat frontal cortex 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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley albinus rat frontal cortex 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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 405.5, ALogP 3.1, HBA 4, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): Cl.O=C1CSC(=O)N1CCCCCNCC1CCc2ccccc2O1
InChIKey: VNGMRVUHEZPTFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley albinus rat frontal cortex 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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley albinus rat frontal cortex 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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley albinus rat frontal cortex membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.55, ALogP 4.01, HBA 5, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CN[C@H](C)Cc1ccccc1
InChIKey: MYWUZJCMWCOHBA-SECBINFHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activation of rat TAAR1 transmembrane domain 7 Asn287(7.39)Tyr mutant expressed in HEK293 cells assessed as stimulation of cAMP production after 1 hr by chemiluminescent assay
Measurement: EC50 = 330.4 nM (pChEMBL 6.480000019073486)
Descriptors: MW 149.24, ALogP 1.84, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCN/C(=N\C#N)c2ccccn2)CC1
InChIKey: QDINHVYVESYLKG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat corpora striatum dopamine D2 receptor after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 2.12, HBA 6, HBD 1, PSA 76.78, QED 0.34
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2ncccn2)CC1)c1ccccn1
InChIKey: DLTDRUFHRWCSNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from Sprague-Dawley rat brain cortex serotonin 5-HT2A receptor after 15 mins by liquid scintillation counting
Measurement: IC50 = 0.0217 nM (pChEMBL 10.65999984741211)
Descriptors: MW 350.43, ALogP 0.9, HBA 7, HBD 1, PSA 93.33, QED 0.36
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccc1)C3
InChIKey: DSRNDKNGQPKUQR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 by mass spectrophotometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 420.9, ALogP 3.54, HBA 5, HBD 1, PSA 63.03, QED 0.55
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: XGFIVOHFTMYGLC-JZVHMONDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin-2 from recombinant human delta opioid receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counter analysis
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 699.81, ALogP -0.14, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): CCOCCOc1cccc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: BBDKMDPFSHNKJZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 441.57, ALogP 3.05, HBA 6, HBD 1, PSA 63.27, QED 0.51
Compound (SMILES): CCOCCOc1cccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: GJEUOGHJJUBVHW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.6, ALogP 3.44, HBA 6, HBD 1, PSA 63.27, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cccc(OCCOCCOCCOCCOc3cccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: HFOIDKHQFBQZMF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 897.13, ALogP 5.1, HBA 13, HBD 2, PSA 135.77, QED 0.07
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(OCCOCCOCCOCCOc3cccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: LEFBFLOSCAEZAG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 925.18, ALogP 5.88, HBA 13, HBD 2, PSA 135.77, QED 0.06
Compound (SMILES): CCOCCOCc1ccc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: HMLJHBVGLCIEGH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 455.6, ALogP 3.19, HBA 6, HBD 1, PSA 63.27, QED 0.47
Compound (SMILES): CCOCCOCc1ccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: CTWFQXKVAMVTEI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 469.63, ALogP 3.58, HBA 6, HBD 1, PSA 63.27, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: LLJNHDOQJFYFCL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 925.18, ALogP 5.37, HBA 13, HBD 2, PSA 135.77, QED 0.07
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: BYUVKVSQQDHYKB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 953.23, ALogP 6.15, HBA 13, HBD 2, PSA 135.77, QED 0.05
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: OBFPDOMCBFUMBH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 969.23, ALogP 5.39, HBA 14, HBD 2, PSA 145, QED 0.06
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: OTFGIKBDQRIECS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 997.29, ALogP 6.17, HBA 14, HBD 2, PSA 145, QED 0.05
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: JPDDFPJRGRBBJU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1013.29
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: KXMILNJJEHWZPF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1041.34
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: FKPUMTSFODZMAY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1101.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: AMKQYZPSQCPQGB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1129.45
Compound (SMILES): CCOCCOc1ccn2ncc(C(=O)NCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: BEYYMPWIMDYWDO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 481.6, ALogP 2.7, HBA 8, HBD 1, PSA 80.57, QED 0.4
Compound (SMILES): CCOCCOc1ccn2ncc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: PKJVDKUHFZYEMN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 495.62, ALogP 3.09, HBA 8, HBD 1, PSA 80.57, QED 0.37
Compound (SMILES): CCOCCOCc1ccn2ncc(C(=O)NCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: BBOKZSYVAQYXBY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 495.62, ALogP 2.84, HBA 8, HBD 1, PSA 80.57, QED 0.37
Compound (SMILES): CCOCCOCc1ccn2ncc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: WCIPIDQYCIFSCP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 509.65, ALogP 3.23, HBA 8, HBD 1, PSA 80.57, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccc(OCCOCCOCCOCCOc4ccn5ncc(C(=O)NCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: SKOOZXVTNXFHFP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 977.18, ALogP 4.39, HBA 17, HBD 2, PSA 170.37, QED 0.07
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cnn3ccc(OCCOCCOCCOCCOc4ccn5ncc(C(=O)NCCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: OSAOKFNDHSEFAK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1005.23
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccc(COCCOCCOCCOCCOCc4ccn5ncc(C(=O)NCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: YOPFVVBZYPEBHX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1005.23
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cnn3ccc(COCCOCCOCCOCCOCc4ccn5ncc(C(=O)NCCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: XPOABVKSLRGZDM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1033.28
Compound (SMILES): CCOCCOCc1ccc(N2CCN(CCCCNC(=O)c3ccccc3)CC2)c(OC)c1
InChIKey: CYHIQHDBFGBIFJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 469.63, ALogP 3.58, HBA 6, HBD 1, PSA 63.27, QED 0.43
Compound (SMILES): COc1cc(COCCOCCOCCOCCOCc2ccc(N3CCN(CCCCNC(=O)c4ccccc4)CC3)c(OC)c2)ccc1N1CCN(CCCCNC(=O)c2ccccc2)CC1
InChIKey: BGMQCQHMPBHOMK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9TSW7
Assay: Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 953.23, ALogP 6.15, HBA 13, HBD 2, PSA 135.77, QED 0.05
Compound (SMILES): Oc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(O)c1
InChIKey: VNYLJYFMZAOGDD-NGYBGAFCSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 81410 nM (pChEMBL 4.090000152587891)
Descriptors: MW 297.24, ALogP 2.96, HBA 5, HBD 3, PSA 77.74, QED 0.6
Compound (SMILES): Oc1ccc(/C=N/Nc2nccnc2Cl)c(O)c1
InChIKey: ZZGUTSFAPDWRMW-GIDUJCDVSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.67, ALogP 1.99, HBA 6, HBD 3, PSA 90.63, QED 0.58
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: XMUMBKFOUOBSOO-VXLYETTFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p100alpha H1047R mutant-mediated PKB phosphorylation at Thr308 in human HCT116 cells after 15 mins by immunoblot analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 398.4, ALogP 2.08, HBA 8, HBD 0, PSA 133.97, QED 0.37
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCO)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: GZWUFUZDDITKGF-CIAFOILYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 428.43, ALogP 1.44, HBA 9, HBD 1, PSA 154.2, QED 0.34
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)COC)n3)cc2c2c1ncn2C
InChIKey: ULTCRVJUAZCGPP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.42, ALogP 1.82, HBA 7, HBD 3, PSA 109.75, QED 0.47
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCC1CCc2ccccc2O1
InChIKey: YOHAOZXRTRJFLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 357.45, ALogP 2.18, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)CN1CCCCNCC1CCc2ccccc2O1
InChIKey: PFLWEIMILZRZID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 371.48, ALogP 1.58, HBA 4, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): Cl.O=C1C2CCSN2C(=O)N1CCCCNCC1CCc2ccccc2O1
InChIKey: RZLYQXXQANBSJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.49, ALogP 2.43, HBA 5, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): Cl.O=C1C2CSCN2C(=O)N1CCCCNCC1CCc2ccccc2O1
InChIKey: HMCSAXHALXARAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 375.49, ALogP 2.09, HBA 5, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): Cl.O=C1CSC(=O)N1CCCCNCC1CCc2ccccc2O1
InChIKey: GREKBCSYJOUNLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 334.44, ALogP 2.45, HBA 5, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCNCC1CCc2ccccc2O1
InChIKey: RQYBASXMSRKLCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 343.43, ALogP 1.79, HBA 4, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCCNCC1CCc2ccccc2O1
InChIKey: YMIWBGLSLDTUBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 371.48, ALogP 2.57, HBA 4, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCCCNCC1CCc2ccccc2O1
InChIKey: ZCTPFUGDUAZLMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 385.51, ALogP 2.96, HBA 4, HBD 1, PSA 61.88, QED 0.52
Compound (SMILES): Cl.O=C1CSC(=O)N1CCCCCNCC1CCc2ccccc2O1
InChIKey: VNGMRVUHEZPTFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 348.47, ALogP 2.84, HBA 5, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): Cl.O=C1CSC(=O)N1CCCCCCNCC1CCc2ccccc2O1
InChIKey: ZQFYAHGRZCKOAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 362.5, ALogP 3.23, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): Cl.O=C1CSC(=O)N1CCCCCCCCNCC1CCc2ccccc2O1
InChIKey: DDVVFHDKVIBSFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 390.55, ALogP 4.01, HBA 5, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CN[C@H](C)Cc1ccccc1
InChIKey: MYWUZJCMWCOHBA-SECBINFHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activation of mouse TAAR1 transmembrane domain 6 Thr268(6.55)Met mutant expressed in HEK293 cells assessed as stimulation of cAMP production after 1 hr by chemiluminescent assay
Measurement: EC50 = 125.5 nM (pChEMBL 6.900000095367432)
Descriptors: MW 149.24, ALogP 1.84, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccc1)C3
InChIKey: DSRNDKNGQPKUQR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 by mass spectrophotometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 420.9, ALogP 3.54, HBA 5, HBD 1, PSA 63.03, QED 0.55
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: XGFIVOHFTMYGLC-JZVHMONDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human mu opioid receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counter analysis
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 699.81, ALogP -0.14, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Oc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(O)c1
InChIKey: VNYLJYFMZAOGDD-NGYBGAFCSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  36950 nM (pChEMBL 4.432000160217285)
Descriptors: MW 297.24, ALogP 2.96, HBA 5, HBD 3, PSA 77.74, QED 0.6
Compound (SMILES): Oc1ccc(/C=N/Nc2nccnc2Cl)c(O)c1
InChIKey: ZZGUTSFAPDWRMW-GIDUJCDVSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.67, ALogP 1.99, HBA 6, HBD 3, PSA 90.63, QED 0.58
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: XMUMBKFOUOBSOO-VXLYETTFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 398.4, ALogP 2.08, HBA 8, HBD 0, PSA 133.97, QED 0.37
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(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 PI3K p100alpha H1047R mutant-mediated PKB phosphorylation at Ser473 in human HCT116 cells after 15 mins by immunoblot analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 428.43, ALogP 1.44, HBA 9, HBD 1, PSA 154.2, QED 0.34
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)COC)n3)cc2c2c1ncn2C
InChIKey: ULTCRVJUAZCGPP-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 379.42, ALogP 1.82, HBA 7, HBD 3, PSA 109.75, QED 0.47
Compound (SMILES): CN[C@H](C)Cc1ccccc1
InChIKey: MYWUZJCMWCOHBA-SECBINFHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activation of rat TAAR1 transmembrane domain 6 Met268(6.55)Thr mutant expressed in HEK293 cells assessed as stimulation of cAMP production after 1 hr by chemiluminescent assay
Measurement: EC50 = 1109 nM (pChEMBL 5.960000038146973)
Descriptors: MW 149.24, ALogP 1.84, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccc1)C3
InChIKey: DSRNDKNGQPKUQR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by mass spectrophotometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 420.9, ALogP 3.54, HBA 5, HBD 1, PSA 63.03, QED 0.55
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: XGFIVOHFTMYGLC-JZVHMONDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from recombinant human kappa opioid receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counter analysis
Measurement: Ki = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 699.81, ALogP -0.14, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Oc1ccc(/C=N/Nc2nccnc2Cl)c(O)c1
InChIKey: ZZGUTSFAPDWRMW-GIDUJCDVSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.67, ALogP 1.99, HBA 6, HBD 3, PSA 90.63, QED 0.58
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: XMUMBKFOUOBSOO-VXLYETTFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 398.4, ALogP 2.08, HBA 8, HBD 0, PSA 133.97, QED 0.37
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(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 PI3K p100alpha H1047R mutant-mediated PKB phosphorylation at Thr308 in human HCT116 cells after 15 mins by immunoblot analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 428.43, ALogP 1.44, HBA 9, HBD 1, PSA 154.2, QED 0.34
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)COC)n3)cc2c2c1ncn2C
InChIKey: ULTCRVJUAZCGPP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 379.42, ALogP 1.82, HBA 7, HBD 3, PSA 109.75, QED 0.47
Compound (SMILES): CN[C@H](C)Cc1ccccc1
InChIKey: MYWUZJCMWCOHBA-SECBINFHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activation of mouse wild type TAAR1 expressed in HEK293 cells assessed as stimulation of cAMP production after 1 hr by chemiluminescent assay
Measurement: EC50 = 843.3 nM (pChEMBL 6.070000171661377)
Descriptors: MW 149.24, ALogP 1.84, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccc1)C3
InChIKey: DSRNDKNGQPKUQR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 by mass spectrophotometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 420.9, ALogP 3.54, HBA 5, HBD 1, PSA 63.03, QED 0.55
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: XGFIVOHFTMYGLC-JZVHMONDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Wistar rat mu opioid receptor by liquid scintillation counting
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 699.81, ALogP -0.14, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Oc1ccc(/C=N/Nc2nccnc2Cl)c(O)c1
InChIKey: ZZGUTSFAPDWRMW-GIDUJCDVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 264.67, ALogP 1.99, HBA 6, HBD 3, PSA 90.63, QED 0.58
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: XMUMBKFOUOBSOO-VXLYETTFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 398.4, ALogP 2.08, HBA 8, HBD 0, PSA 133.97, QED 0.37
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCO)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: GZWUFUZDDITKGF-CIAFOILYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 428.43, ALogP 1.44, HBA 9, HBD 1, PSA 154.2, QED 0.34