lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1c(O)ccc2ccccc12
InChIKey: WGEQQCFMQFDXNO-RMKNXTFCSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 343.21, ALogP 5.75, HBA 2, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nccs3)cc12)C(=O)O
InChIKey: MUMVNZHARHFSLP-SFHVURJKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.51, ALogP 4.1, HBA 6, HBD 2, PSA 109.5, QED 0.48
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)SC1=S
InChIKey: DAYICSHGSODSCK-BKUYFWCQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 471.56, ALogP 4.98, HBA 6, HBD 1, PSA 75.43, QED 0.33
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S
InChIKey: QUZQYKYGVHDDBX-ZDLGFXPLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate
Measurement: IC50 = 14050 nM (pChEMBL 4.849999904632568)
Descriptors: MW 504.42, ALogP 5.52, HBA 6, HBD 1, PSA 75.43, QED 0.35
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S
InChIKey: ZMGPAQFHNPOHDY-ODLFYWEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate
Measurement: IC50 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 518.45, ALogP 5.91, HBA 6, HBD 1, PSA 75.43, QED 0.31
Compound (SMILES): O=C(O)CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S
InChIKey: CBZKOVALZBMLBQ-NDENLUEZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive type inhibition of PTP1B (unknown origin) using pNPP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 532.47, ALogP 6.3, HBA 6, HBD 1, PSA 75.43, QED 0.21
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S
InChIKey: MSCZSHSUKYAQRV-BKUYFWCQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 546.5, ALogP 6.69, HBA 6, HBD 1, PSA 75.43, QED 0.18
Compound (SMILES): O=C(Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O)c1cc(O)c(O)c(O)c1
InChIKey: GOAGOOMUMXTQLM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Non competitive inhibition of sEH (unknown origin) using varying levels of PHOME as substrate by Dixon plot analysis
Measurement: Ki = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 454.34, ALogP 2.62, HBA 11, HBD 7, PSA 198.12, QED 0.18
Compound (SMILES): OCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: ZXCTUMANKFYHJS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 317.43, ALogP 2.77, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): CC(O)COc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: LHJMNLIHKFESGY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 331.46, ALogP 3.16, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): CC[C@@H](O)COc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: PZONYCWNCPPYJG-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 345.48, ALogP 3.55, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): CC[C@H](O)COc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: PZONYCWNCPPYJG-SFHVURJKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 345.48, ALogP 3.55, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): CC(C)(O)COc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: FMXJFRYNHUCJIE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 345.48, ALogP 3.55, HBA 4, HBD 1, PSA 41.93, QED 0.91
Compound (SMILES): COCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: VOTUJMHOTMUPNV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 331.46, ALogP 3.42, HBA 4, HBD 0, PSA 30.93, QED 0.77
Compound (SMILES): CSCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: HJQQVXFJMGDFGZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 347.52, ALogP 4.14, HBA 4, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): CSCCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: UKAHUAMAUQOKOD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 361.55, ALogP 4.53, HBA 4, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): CS(=O)(=O)CCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: GDDACYSSEVBCQL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.52, ALogP 2.82, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CS(=O)(=O)CCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: QEWJHGKQGHFKCH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 393.55, ALogP 3.21, HBA 5, HBD 0, PSA 55.84, QED 0.69
Compound (SMILES): c1cc2c(cc1O[C@@H]1CCOC1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: MIXXPXMCFRJNIY-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 343.47, ALogP 3.57, HBA 4, HBD 0, PSA 30.93, QED 0.84
Compound (SMILES): c1cc2c(cc1O[C@H]1CCOC1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: MIXXPXMCFRJNIY-IBGZPJMESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 343.47, ALogP 3.57, HBA 4, HBD 0, PSA 30.93, QED 0.84
Compound (SMILES): c1cc2c(cc1OC1CCSC1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: NOCGMUFBVUCSBB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 359.54, ALogP 4.28, HBA 4, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): c1cc2c(cc1OCC1CCOC1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: GMOSEDOBJNKJRU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 357.49, ALogP 3.81, HBA 4, HBD 0, PSA 30.93, QED 0.82
Compound (SMILES): c1cc2c(cc1OCC1CCCO1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: GGSRLYYZMAZEFO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 357.49, ALogP 3.96, HBA 4, HBD 0, PSA 30.93, QED 0.82
Compound (SMILES): c1cc2c(cc1OC1CCOCC1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: YNKPLBQGWUHGHU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 357.49, ALogP 3.96, HBA 4, HBD 0, PSA 30.93, QED 0.82
Compound (SMILES): c1cc2c(cc1OC1CCSCC1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: XXNVFNZAABJZOL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 373.56, ALogP 4.67, HBA 4, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): c1cc2c(cc1OCC1CCSCC1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: VHABVERYNGLMMN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 387.59, ALogP 4.92, HBA 4, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): O=S1(=O)CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)C1
InChIKey: KYWSIAIGNRFJIT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 391.53, ALogP 2.96, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): O=S1(=O)CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: OZMRAMSUYZLMIG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 405.56, ALogP 3.35, HBA 5, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): O=S1(=O)CCC(COc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: BITWXVYTBYRISR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 419.59, ALogP 3.6, HBA 5, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): CN(C)C(=O)CN1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: XRZMHKTZJWSXPQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 394.49, ALogP 3.49, HBA 4, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): CCN(CC)C(=O)CN1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: WVNZODFRLMLDAL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.55, ALogP 4.27, HBA 4, HBD 0, PSA 41.37, QED 0.57
Compound (SMILES): O=C(CN1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1)N1CCCCC1
InChIKey: SYDJFDHCVPRQIP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 434.56, ALogP 4.42, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): O=C(CN1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1)N1CCOCC1
InChIKey: LZTBBMYTELVXQM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.53, ALogP 3.26, HBA 5, HBD 0, PSA 50.6, QED 0.62
Compound (SMILES): Fc1ccc(Cn2c(C3CCCN(Cc4ncco4)C3)nc3ccccc32)cc1
InChIKey: LUFOXAFMTZDQHJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 390.46, ALogP 4.59, HBA 5, HBD 0, PSA 47.09, QED 0.5
Compound (SMILES): OCCN1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: DFNGZIPWXHTTPA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 353.44, ALogP 3.4, HBA 4, HBD 1, PSA 41.29, QED 0.76
Compound (SMILES): Fc1ccc(Cn2c([C@@H]3CCCNC3)nc3ccccc32)cc1
InChIKey: VIEHHRQCEMIKCL-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 309.39, ALogP 3.69, HBA 3, HBD 1, PSA 29.85, QED 0.8
Compound (SMILES): c1ccc(OCCn2c(C3CCCNC3)nc3ccccc32)cc1
InChIKey: YKMYFJKVCCQVAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 321.42, ALogP 3.58, HBA 4, HBD 1, PSA 39.08, QED 0.78
Compound (SMILES): CN(C)C(=O)CN1CCCC(c2nc3ccccc3n2CCOc2ccccc2)C1
InChIKey: ZFUMGFQOKSXSLS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 406.53, ALogP 3.38, HBA 5, HBD 0, PSA 50.6, QED 0.6
Compound (SMILES): c1ccc(OCCn2c(C3CCCN(Cc4ncco4)C3)nc3ccccc32)cc1
InChIKey: YSFFIZSLOXOSOV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 402.5, ALogP 4.48, HBA 6, HBD 0, PSA 56.32, QED 0.46
Compound (SMILES): Cc1ccc(Cn2c([C@H]3CNCCO3)nc3ccccc32)cc1
InChIKey: IGUBZXXWVQQSPY-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.4, ALogP 3.05, HBA 4, HBD 1, PSA 39.08, QED 0.81
Compound (SMILES): Fc1ccc(Cn2c([C@H]3CNCCO3)nc3ccccc32)cc1
InChIKey: XFQZALCRWJDNNK-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.36, ALogP 2.88, HBA 4, HBD 1, PSA 39.08, QED 0.81
Compound (SMILES): Cc1ccc(Cn2c(C3CNCCO3)nc3ccccc32)cc1C
InChIKey: LXOHJARDVFSOPS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 321.42, ALogP 3.36, HBA 4, HBD 1, PSA 39.08, QED 0.8
Compound (SMILES): Cc1ccc(Cn2c(C3CNCCS3)nc3ccccc32)cc1
InChIKey: MCVGJQYUOLRXOM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 323.47, ALogP 3.77, HBA 4, HBD 1, PSA 29.85, QED 0.8
Compound (SMILES): Fc1ccc(Cn2c(C3CNCCS3)nc3ccccc32)cc1
InChIKey: SWFSQSZMVIJILA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 327.43, ALogP 3.6, HBA 4, HBD 1, PSA 29.85, QED 0.8
Compound (SMILES): Fc1ccc(Cn2c([C@H]3CNCCS3)nc3ccccc32)cc1
InChIKey: SWFSQSZMVIJILA-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 327.43, ALogP 3.6, HBA 4, HBD 1, PSA 29.85, QED 0.8
Compound (SMILES): COc1ccc(Cn2c([C@H]3CNCCS3)nc3ccccc32)cc1
InChIKey: SWDWBOARDFBZAD-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.46, ALogP 3.47, HBA 5, HBD 1, PSA 39.08, QED 0.79
Compound (SMILES): COc1ccc(Cn2c(C3CNCCS3)nc3ccccc32)cc1
InChIKey: SWDWBOARDFBZAD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 339.46, ALogP 3.47, HBA 5, HBD 1, PSA 39.08, QED 0.79
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C(=C/C)CC)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: RPSZQKFPURNXFI-MTIUZVMISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 464.56, ALogP 4.89, HBA 5, HBD 1, PSA 92.87, QED 0.42
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C(C)=C/CC)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: HYYXCKYRDBFMBH-ICVDDYDLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 464.56, ALogP 4.89, HBA 5, HBD 1, PSA 92.87, QED 0.42
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/C(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: AKXRQCXICDJIPB-ZOMMWANESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human full length PPARalpha expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 464.56, ALogP 4.74, HBA 5, HBD 1, PSA 92.87, QED 0.43
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/C(C)(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: SNQXXUFDGAPQMX-WYPHMJFBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 478.59, ALogP 5.13, HBA 5, HBD 1, PSA 92.87, QED 0.42
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CC(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: ZWOZNKRLUBGDAD-XHKITAOQSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human full length PPARalpha expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 478.59, ALogP 5.13, HBA 5, HBD 1, PSA 92.87, QED 0.38
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/C(C)(C)CC)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: PKBVKAPKPOKITO-PRGXZJRWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 492.62, ALogP 5.52, HBA 5, HBD 1, PSA 92.87, QED 0.35
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CC(C)(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: ZWXKSBKVMQADJG-PWANEJKLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 492.62, ALogP 5.52, HBA 5, HBD 1, PSA 92.87, QED 0.37
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/C(CC)CC)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: ISXUDGNVHDUHHC-AKISVASBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 492.62, ALogP 5.52, HBA 5, HBD 1, PSA 92.87, QED 0.33
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: FOLFRKHUARXLNX-AFBVSDSISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.62, ALogP 5.52, HBA 5, HBD 1, PSA 92.87, QED 0.33
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/C(C)CCC)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: WZQRDISARZJDQC-BATCYVKZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 492.62, ALogP 5.52, HBA 5, HBD 1, PSA 92.87, QED 0.33
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C(C)=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: KOJPJURNPLRYEH-VCZHXWPOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 506.64, ALogP 5.91, HBA 5, HBD 1, PSA 92.87, QED 0.3
Compound (SMILES): CN1CCN(c2nc(N)nc3cc(-c4ccoc4)ccc23)CC1
InChIKey: ZULPGIJFVSVHRG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human H3 receptor expressed in HEK cell membranes
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 309.37, ALogP 2.22, HBA 6, HBD 1, PSA 71.42, QED 0.78
Compound (SMILES): CN1CCN(c2nc(N)nc3cc(-c4ccsc4)ccc23)CC1
InChIKey: PRWLDKKWXOINJS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human H3 receptor expressed in HEK cell membranes
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 325.44, ALogP 2.69, HBA 6, HBD 1, PSA 58.28, QED 0.78
Compound (SMILES): CN1CCN(c2nc(N)nc3cc(-c4ccco4)ccc23)CC1
InChIKey: ICIGFIHEQAKGAX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human H3 receptor expressed in HEK cell membranes
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 309.37, ALogP 2.22, HBA 6, HBD 1, PSA 71.42, QED 0.78
Compound (SMILES): Nc1nc(N2CCNCC2)c2ccc(-c3ccco3)cc2n1
InChIKey: UBEJREHBDACTGD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human H3 receptor expressed in HEK cell membranes
Measurement: Ki = 3408 nM (pChEMBL 5.46999979019165)
Descriptors: MW 295.35, ALogP 1.88, HBA 6, HBD 2, PSA 80.21, QED 0.75
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3ccccc3)ccc21.Cl
InChIKey: BWGPOCIWSVIFSU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.51, ALogP 4.43, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3ccc(F)cc3)ccc21.Cl
InChIKey: ULBKPJHJSKIGKA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 409.5, ALogP 4.57, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3cccc(F)c3)ccc21.Cl
InChIKey: IUWOMPIRUPFCCS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 409.5, ALogP 4.57, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3ccccc3F)ccc21.Cl
InChIKey: IZIVCNHGDOYWII-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 409.5, ALogP 4.57, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCC(C)c3ccccc3)ccc21.Cl
InChIKey: ANQVIQIGHGBHKO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 405.54, ALogP 5, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCC(C)Cc3ccccc3)ccc21.Cl
InChIKey: KCQZZCFFTWZPLZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 405.54, ALogP 4.68, HBA 3, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OC(C)CCc3ccccc3)ccc21.Cl
InChIKey: ZTWHTIRSHUKUQM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.54, ALogP 4.82, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCC(C)(C)Cc3ccccc3)ccc21.Cl
InChIKey: BNBZZHKUIQPCCE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.57, ALogP 5.07, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OC[C@H](C)Cc3ccc(F)cc3)ccc21.Cl
InChIKey: WGYXMUWTWHPDGB-UNTBIKODSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 423.53, ALogP 4.82, HBA 3, HBD 1, PSA 49.77, QED 0.66
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OC[C@@H](C)Cc3ccc(F)cc3)ccc21.Cl
InChIKey: WGYXMUWTWHPDGB-LMOVPXPDSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 423.53, ALogP 4.82, HBA 3, HBD 1, PSA 49.77, QED 0.66
Compound (SMILES): CC[C@H](COc1ccc2c(c1)CCC(CN1CC(C(=O)O)C1)=C2C)Cc1ccc(F)cc1.Cl
InChIKey: KDLCKIGJCVOEQE-FYZYNONXSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 437.56, ALogP 5.21, HBA 3, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OC[C@H](Cc3ccc(F)cc3)C(C)C)ccc21.Cl
InChIKey: FYLJMGYCCMWDHT-BQAIUKQQSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.58, ALogP 5.46, HBA 3, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OC[C@@H](C)Cc3ccc(Cl)cc3)ccc21.Cl
InChIKey: QUXDNGDMLJMCTF-LMOVPXPDSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 439.98, ALogP 5.33, HBA 3, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc2oc3c(c2c1)CCNC3
InChIKey: ILUMPMYJXUWNQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from full length human 5HT6 receptor
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 313.38, ALogP 2.91, HBA 4, HBD 1, PSA 59.31, QED 0.79
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc2c3c(oc2c1)CNCC3
InChIKey: HKCRMSMUMPAIPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]LSD from full length rat 5HT6 receptor
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 313.38, ALogP 2.91, HBA 4, HBD 1, PSA 59.31, QED 0.79
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)CNCC3
InChIKey: WDRSQVMCYDMWAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed human astrocytoma cells assessed as inhibition of 5-HT-induced cAMP accumulation after 1 hr preincubation by HTRF assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 331.37, ALogP 3.05, HBA 4, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): COc1cccc(S(=O)(=O)c2ccc3c4c(oc3c2)CNCC4)c1
InChIKey: YEBRPZZKXXABFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]LSD from full length rat 5HT6 receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 343.4, ALogP 2.92, HBA 5, HBD 1, PSA 68.54, QED 0.79
Compound (SMILES): CC1(C)NCCc2c1oc1cc(S(=O)(=O)c3ccccc3)ccc21
InChIKey: UJGWKHGEWIJNQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]LSD from full length rat 5HT6 receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 341.43, ALogP 3.65, HBA 4, HBD 1, PSA 59.31, QED 0.77
Compound (SMILES): CC1(C)NCCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: RNCHJFORGOZCAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed human astrocytoma cells assessed as inhibition of 5-HT-induced cAMP accumulation after 1 hr preincubation by HTRF assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 359.42, ALogP 3.79, HBA 4, HBD 1, PSA 59.31, QED 0.76
Compound (SMILES): COc1cccc(S(=O)(=O)c2ccc3c4c(oc3c2)C(C)(C)NCC4)c1
InChIKey: LGIMMMWXZRZDHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from full length human 5HT6 receptor
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 371.46, ALogP 3.66, HBA 5, HBD 1, PSA 68.54, QED 0.76
Compound (SMILES): CC1(C(F)(F)F)NCCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: MXILMRCUZDBQJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from full length human 5HT6 receptor
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 413.39, ALogP 4.33, HBA 4, HBD 1, PSA 59.31, QED 0.64
Compound (SMILES): CC1(C(F)F)NCCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: KJOGLIKJNJFQMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed human astrocytoma cells assessed as inhibition of 5-HT-induced cAMP accumulation after 1 hr preincubation by HTRF assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 395.4, ALogP 4.03, HBA 4, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): COCC1(C)NCCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: DTFIZXBTCSCPFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from full length human 5HT6 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 389.45, ALogP 3.41, HBA 5, HBD 1, PSA 68.54, QED 0.74
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCOCC1)NCC3
InChIKey: MWYHJSSIWDLJIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed human astrocytoma cells assessed as inhibition of 5-HT-induced cAMP accumulation after 1 hr preincubation by HTRF assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 401.46, ALogP 3.56, HBA 5, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCOC1)NCC3
InChIKey: BWJSQXMXWCOSKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]LSD from full length rat 5HT6 receptor
Measurement: Ki = 131.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 387.43, ALogP 3.17, HBA 5, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCCOC1)NCC3
InChIKey: OVDCCBDDPCBOAW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch express assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 401.46, ALogP 3.56, HBA 5, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(CCCCC(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: KHBDVZXSYMIABG-UYDPPMCSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 494.63, ALogP 5.44, HBA 5, HBD 1, PSA 92.87, QED 0.24
Compound (SMILES): CC(C)(C)N.CC(C)=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O
InChIKey: HVDWSUSFZJNVOI-WIWNYAJDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human full length PPARalpha expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.64, ALogP 5.91, HBA 5, HBD 1, PSA 92.87, QED 0.3
Compound (SMILES): C/C=C/C=C(\C)C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: SMGLSILFHMHBNX-PFJIZMFQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 506.64, ALogP 5.91, HBA 5, HBD 1, PSA 92.87, QED 0.3
Compound (SMILES): CC(C)(C)N.CCC/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O
InChIKey: RSZFTQBBORCWJA-GTLPDFJVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 494.63, ALogP 5.75, HBA 5, HBD 1, PSA 92.87, QED 0.38
Compound (SMILES): CC(C)(C)N.CCCCCC(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O
InChIKey: PRMPLPUTGBCNSL-ZOPWRRQWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 496.65, ALogP 5.97, HBA 5, HBD 1, PSA 92.87, QED 0.34
Compound (SMILES): C=CCCCC(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: RRVTXWCVZWVWJK-ZOPWRRQWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 494.63, ALogP 5.75, HBA 5, HBD 1, PSA 92.87, QED 0.28
Compound (SMILES): C=CCCC(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: ONNKUHCVHJWEJA-HHGXBXNCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 480.61, ALogP 5.36, HBA 5, HBD 1, PSA 92.87, QED 0.41
Compound (SMILES): CC(C)(C)N.Cc1oc(/C=C/CCC(C)C)nc1CCOc1ccc2c(c1)CN(C(=O)/C=C/C1CC1)[C@H](C(=O)O)C2
InChIKey: SYGFAYUPSRRFQD-NYEZBPTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 492.62, ALogP 5.36, HBA 5, HBD 1, PSA 92.87, QED 0.42
Compound (SMILES): CC(C)(C)N.CCC(O)/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O
InChIKey: GWPMPUWFOPLRNZ-QBGHIRLNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 510.63, ALogP 4.72, HBA 6, HBD 2, PSA 113.1, QED 0.4
Compound (SMILES): CC(C)(C)N.CCOC/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O
InChIKey: IBZRXJZNXBDOQB-JXGOORMQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 510.63, ALogP 4.98, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): CC(C)(C)N.CCO/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O
InChIKey: FHJPLURJYMYFTI-ANELPYDYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 496.6, ALogP 4.94, HBA 6, HBD 1, PSA 102.1, QED 0.33
Compound (SMILES): CC(C)(C)N.CCOCCC(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O
InChIKey: FCWWUILRFLZFNJ-HETYFVRYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 498.62, ALogP 4.82, HBA 6, HBD 1, PSA 102.1, QED 0.4
Compound (SMILES): CC(C)(C)N.Cc1oc(/C=C/CCC(C)C)nc1CCOc1ccc2c(c1)CN(C(=O)/C=C/c1ccco1)[C@H](C(=O)O)C2
InChIKey: HDUWLWGHVLFJRV-DTOOJYAISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 518.61, ALogP 5.7, HBA 6, HBD 1, PSA 106.01, QED 0.32
Compound (SMILES): CC(C)(C)N.Cc1oc(/C=C/CCC(C)C)nc1CCOc1ccc2c(c1)CN(C(=O)/C=C/c1cccs1)[C@H](C(=O)O)C2
InChIKey: OANQFNXPYLKBLD-DTOOJYAISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 534.68, ALogP 6.17, HBA 6, HBD 1, PSA 92.87, QED 0.3
Compound (SMILES): Cn1cc2nc(N)n3nc(-c4ccco4)nc3c2c1
InChIKey: FEOXDFKSJXVOAD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 254.25, ALogP 1.46, HBA 7, HBD 1, PSA 87.17, QED 0.56
Compound (SMILES): CCCn1cc2nc(N)n3nc(-c4ccco4)nc3c2c1
InChIKey: DMKJPAYMGBCNOU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 282.31, ALogP 2.33, HBA 7, HBD 1, PSA 87.17, QED 0.62
Compound (SMILES): Nc1nc2cn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: RWFVLGJFYKITLB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 344.38, ALogP 3.16, HBA 7, HBD 1, PSA 87.17, QED 0.54
Compound (SMILES): Nc1nc2cn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: SFBLPDYRMGKGLC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 358.41, ALogP 3.55, HBA 7, HBD 1, PSA 87.17, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: JCTPGWIOTVQRJJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.4, ALogP 3.53, HBA 8, HBD 2, PSA 111.51, QED 0.47
Compound (SMILES): CCCn1cc2nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc3c2c1
InChIKey: ICGBCZUFVWBFGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.46, ALogP 4.4, HBA 8, HBD 2, PSA 111.51, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cn(CCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: OGKVNXXLANFINB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 493.53, ALogP 5.23, HBA 8, HBD 2, PSA 111.51, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cn(CCCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: ZMRKZXCDAWJGSF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 507.55, ALogP 5.62, HBA 8, HBD 2, PSA 111.51, QED 0.28
Compound (SMILES): Cn1cc2nc(NC(=O)Nc3ccncc3)n3nc(-c4ccco4)nc3c2c1
InChIKey: BVFLIOSLDNOXBH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 374.36, ALogP 2.92, HBA 8, HBD 2, PSA 115.17, QED 0.5
Compound (SMILES): Cn1ncc2nc(N)n3nc(-c4ccco4)nc3c21
InChIKey: JGOMPASXQKCRSZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 255.24, ALogP 0.85, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): CCCn1ncc2nc(N)n3nc(-c4ccco4)nc3c21
InChIKey: JMHRTCFPAQIVHC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 283.3, ALogP 1.73, HBA 8, HBD 1, PSA 100.06, QED 0.61
Compound (SMILES): Nc1nc2cnn(CCc3ccccc3)c2c2nc(-c3ccco3)nn12
InChIKey: SLRFMWZADWPTCV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 345.37, ALogP 2.56, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): Nc1nc2cnn(CCCc3ccccc3)c2c2nc(-c3ccco3)nn12
InChIKey: XVPZIZMCZVRQNF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 359.39, ALogP 2.95, HBA 8, HBD 1, PSA 100.06, QED 0.52