lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(-c2[nH]c(-c3ccc(-c4cn(CCO)nn4)cc3)nc2-c2ccc(F)cc2)cc[nH]1
InChIKey: HJPSQYDUHYYPLU-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 442.45, ALogP 3.49, HBA 6, HBD 3, PSA 112.48, QED 0.37
Compound (SMILES): CCOC(=O)Cn1cc(-c2ccc(-c3nc(-c4ccc(F)cc4)c(-c4cc[nH]c(=O)c4)[nH]3)cc2)nn1
InChIKey: QIWJUGNVLWBVFX-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 484.49, ALogP 4.06, HBA 7, HBD 2, PSA 118.55, QED 0.34
Compound (SMILES): CCOP(=O)(CCn1cc(-c2ccc(-c3nc(-c4ccc(F)cc4)c(-c4cc[nH]c(=O)c4)[nH]3)cc2)nn1)OCC
InChIKey: DPOVKIPGQXHUQC-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 562.54, ALogP 5.76, HBA 8, HBD 2, PSA 127.78, QED 0.2
Compound (SMILES): O=c1cc(-c2[nH]c(-c3ccc(-c4cn(CCP(=O)([O-])[O-])nn4)cc3)nc2-c2ccc(F)cc2)cc[nH]1.[Na+].[Na+]
InChIKey: PUELAVBBYKKIPZ-UHFFFAOYSA-L
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 506.43, ALogP 3.67, HBA 6, HBD 4, PSA 149.78, QED 0.25
Compound (SMILES): O=c1cc(-c2[nH]c(-c3ccc(O)cc3)nc2-c2ccc(F)cc2)cc[nH]1
InChIKey: PHJQPCSZIMNJGO-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 347.35, ALogP 3.94, HBA 3, HBD 3, PSA 81.77, QED 0.52
Compound (SMILES): O=C([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH]c(=O)c3)[nH]2)cc1.[Na+]
InChIKey: SOCCKASETRICRR-UHFFFAOYSA-M
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 375.36, ALogP 3.94, HBA 3, HBD 3, PSA 98.84, QED 0.5
Compound (SMILES): O=C([O-])c1cc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH]c(=O)c3)[nH]2)ccc1O.[Na+]
InChIKey: AOMXWQNXVBNUEW-UHFFFAOYSA-M
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 391.36, ALogP 3.64, HBA 4, HBD 4, PSA 119.07, QED 0.42
Compound (SMILES): O=c1cc(-c2[nH]c(C3CCNCC3)nc2-c2ccc(F)cc2)cc[nH]1
InChIKey: BQMYSDCMUDBCHJ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 338.39, ALogP 3.04, HBA 3, HBD 3, PSA 73.57, QED 0.69
Compound (SMILES): O=c1cc(-c2[nH]c(-c3ccc(-c4nnn[n-]4)cc3)nc2-c2ccc(F)cc2)cc[nH]1.[K+]
InChIKey: GZPMEQAFSSWIRV-UHFFFAOYSA-M
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 399.39, ALogP 3.42, HBA 5, HBD 3, PSA 116, QED 0.43
Compound (SMILES): CSc1nccc(-c2[nH]c(-c3ccc(O)cc3)nc2-c2ccc(F)cc2)n1
InChIKey: JEZWGJUZMFFAHM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 378.43, ALogP 4.77, HBA 5, HBD 2, PSA 74.69, QED 0.4
Compound (SMILES): C#Cc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc(SC)n3)[nH]2)cc1
InChIKey: KUAJRXFNWLHITE-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 = 66300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 386.46, ALogP 5.04, HBA 4, HBD 1, PSA 54.46, QED 0.3
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)c2c(O)ccc(Cl)c21
InChIKey: QGMKJGGBQPKFEZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 500.41, ALogP 6.78, HBA 6, HBD 3, PSA 90.38, QED 0.27
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(Cl)c21
InChIKey: LCQWFWZJAYSFOF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 491.9, ALogP 7.02, HBA 4, HBD 3, PSA 73.83, QED 0.37
Compound (SMILES): CC1(CC(F)(F)F)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(Cl)c21
InChIKey: SYGILGDIMYHKNM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 559.89, ALogP 7.95, HBA 4, HBD 3, PSA 73.83, QED 0.28
Compound (SMILES): CCOC(=O)C1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(Cl)c21
InChIKey: NVUZIZACYNLSIB-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 549.93, ALogP 6.56, HBA 6, HBD 3, PSA 100.13, QED 0.3
Compound (SMILES): CCOC(=O)C1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)c2c(O)ccc(Cl)c21
InChIKey: QBYHAJNALVUHHL-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 558.45, ALogP 6.32, HBA 8, HBD 3, PSA 116.68, QED 0.19
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(-c3ccccc3)c21
InChIKey: KJDWQOHWRNEFSM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 533.55, ALogP 8.03, HBA 4, HBD 3, PSA 73.83, QED 0.24
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(-c3ccccc3F)c21
InChIKey: WBPMBNGLZICDSW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 551.54, ALogP 8.17, HBA 4, HBD 3, PSA 73.83, QED 0.22
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(-c3cccc(F)c3)c21
InChIKey: KVIOQXBUMMLWNP-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 551.54, ALogP 8.17, HBA 4, HBD 3, PSA 73.83, QED 0.22
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(-c3ccc(F)cc3)c21
InChIKey: ZPBLBYOXMYKXNT-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 551.54, ALogP 8.17, HBA 4, HBD 3, PSA 73.83, QED 0.22
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(-c3ccc(Cl)cc3)c21
InChIKey: ZQDZRBPRKPVLGE-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 568, ALogP 8.68, HBA 4, HBD 3, PSA 73.83, QED 0.23
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(-c3ccc(C(F)(F)F)cc3)c21
InChIKey: DEJGZLRNAUQRJJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 601.55, ALogP 9.05, HBA 4, HBD 3, PSA 73.83, QED 0.2
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(-c3ccc(F)cc3F)c21
InChIKey: CGDWSIXTRRATPG-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 569.53, ALogP 8.31, HBA 4, HBD 3, PSA 73.83, QED 0.21
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(-c3ccc(F)c(F)c3)c21
InChIKey: GEEVOLFHFAFGIC-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 569.53, ALogP 8.31, HBA 4, HBD 3, PSA 73.83, QED 0.21
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(-c3cc(F)cc(F)c3)c21
InChIKey: AJKDKZYPHZFUTF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 569.53, ALogP 8.31, HBA 4, HBD 3, PSA 73.83, QED 0.21
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)c2c(O)ccc(-c3ccc(F)cc3)c21
InChIKey: OGCXTBNXXPGJEE-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 560.05, ALogP 7.93, HBA 6, HBD 3, PSA 90.38, QED 0.19
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2csc(Cl)n2)c2c(O)ccc(-c3ccc(F)cc3)c21
InChIKey: XYQCJYPMADYTIQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 509.01, ALogP 7.38, HBA 5, HBD 3, PSA 77.49, QED 0.27
Compound (SMILES): Cc1nc(NC(=O)Nc2ccccc2N2CC(C)(C)c3c(-c4ccc(F)cc4)ccc(O)c32)cs1
InChIKey: GMWZMNUBSYYVDA-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 488.59, ALogP 7.04, HBA 5, HBD 3, PSA 77.49, QED 0.29
Compound (SMILES): CC(C)CN1CCCC1c1ccc(NC(=O)Nc2ccccc2N2CC(C)(C)c3c(-c4ccc(F)cc4)ccc(O)c32)cc1
InChIKey: MDMCTLXHVQFKPF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 592.76, ALogP 9.06, HBA 4, HBD 3, PSA 67.84, QED 0.2
Compound (SMILES): CC(C)(C)CN1CCCC1c1ccc(NC(=O)Nc2ccccc2N2CC(C)(C)c3c(-c4ccc(F)cc4)ccc(O)c32)cc1
InChIKey: WNPYNZDVDUMJBN-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 606.79, ALogP 9.45, HBA 4, HBD 3, PSA 67.84, QED 0.2
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(F)c(-c3ccc(F)cc3)c21
InChIKey: IIIAPLOLHURDHE-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 569.53, ALogP 8.31, HBA 4, HBD 3, PSA 73.83, QED 0.21
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)c(F)cc(-c3ccc(F)cc3)c21
InChIKey: BENMEJNWNXDMOH-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 569.53, ALogP 8.31, HBA 4, HBD 3, PSA 73.83, QED 0.21
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(F)c(-c3ccc(Cl)cc3)c21
InChIKey: GKKHXSFPYJSHCX-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 585.99, ALogP 8.82, HBA 4, HBD 3, PSA 73.83, QED 0.2
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)c(F)cc(-c3ccc(Cl)cc3)c21
InChIKey: GVUUKFIIGJATBT-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 585.99, ALogP 8.82, HBA 4, HBD 3, PSA 73.83, QED 0.2
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(F)c(-c3ccc(Cl)s3)c21
InChIKey: PNBGWUVDTPJVHK-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 592.01, ALogP 8.89, HBA 5, HBD 3, PSA 73.83, QED 0.2
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(F)c(-c3ccc(C(F)(F)F)cn3)c21
InChIKey: WNXPRFLKLJQEDJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 620.53, ALogP 8.58, HBA 5, HBD 3, PSA 86.72, QED 0.19
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(F)c(-c3ccc(C(F)(F)F)nc3)c21
InChIKey: IADJPQJCZWGCOW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 620.53, ALogP 8.58, HBA 5, HBD 3, PSA 86.72, QED 0.19
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(F)c(-c3cc(F)nc(F)c3)c21
InChIKey: AOVDOABPZSHYNE-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 588.51, ALogP 7.84, HBA 5, HBD 3, PSA 86.72, QED 0.16
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(F)c(-c3ncc(F)cn3)c21
InChIKey: IGWZBERSISRSQT-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 571.51, ALogP 7.1, HBA 6, HBD 3, PSA 99.61, QED 0.22
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(F)c(-c3cnc(Cl)cn3)c21
InChIKey: VYUFMSAVMLCEQU-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 587.96, ALogP 7.61, HBA 6, HBD 3, PSA 99.61, QED 0.21
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1c(O)cc(F)c(-c3ccc(Cl)cc3)c12
InChIKey: NQRMASQBYCUBKZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 697.17, ALogP 9.93, HBA 5, HBD 3, PSA 77.07, QED 0.18
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1c(O)cc(F)c(-c3ccc(F)cc3)c12
InChIKey: QRUZSZMYHPVHLO-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 680.72, ALogP 9.41, HBA 5, HBD 3, PSA 77.07, QED 0.18
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(Cl)nc3s1)c1c(O)cc(F)c(-c3ccc(F)cc3)c12
InChIKey: MEOSYRMQDNYEEI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 689.23, ALogP 9.17, HBA 7, HBD 3, PSA 93.62, QED 0.16
Compound (SMILES): COc1ccc(OCc2ccc(I)cc2)cc1
InChIKey: PJXPICJOHCVKEN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 340.16, ALogP 3.88, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): COc1cccc(OCc2ccc(I)cc2)c1
InChIKey: GVBDDJRQERCMCH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 340.16, ALogP 3.88, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): COc1ccccc1OCc1ccc(I)cc1
InChIKey: MXMPTXJQBVDDRB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 340.16, ALogP 3.88, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): Oc1ccc(OCc2ccc(I)cc2)cc1
InChIKey: SVLFZVXOAYUZHO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 326.13, ALogP 3.58, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): Oc1cccc(OCc2ccc(I)cc2)c1
InChIKey: UCFAVHXARCMMTI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 326.13, ALogP 3.58, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): Oc1ccccc1OCc1ccc(I)cc1
InChIKey: PJOWNUJHBFWYMW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 326.13, ALogP 3.58, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): Fc1ccc(OCc2ccc(I)cc2)cc1
InChIKey: WFCPHRHKQQOAFF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 328.12, ALogP 4.01, HBA 1, HBD 0, PSA 9.23, QED 0.77
Compound (SMILES): Clc1ccc(OCc2ccc(I)cc2)cc1
InChIKey: AKWYXXPBRXGLJT-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 344.58, ALogP 4.52, HBA 1, HBD 0, PSA 9.23, QED 0.74
Compound (SMILES): Brc1ccc(OCc2ccc(I)cc2)cc1
InChIKey: DYTGKPVIYGWNIP-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.03, ALogP 4.63, HBA 1, HBD 0, PSA 9.23, QED 0.7
Compound (SMILES): Ic1ccc(COc2ccc(I)cc2)cc1
InChIKey: KTTSRRHPLHQQDB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 436.03, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.65
Compound (SMILES): Ic1ccc(COc2ccccc2)cc1
InChIKey: YJHGKSUSTGKZQF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 310.13, ALogP 3.87, HBA 1, HBD 0, PSA 9.23, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(OCc2ccc(I)cc2)cc1
InChIKey: YNJGUSLLXWUGBF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 366.24, ALogP 5.17, HBA 1, HBD 0, PSA 9.23, QED 0.68
Compound (SMILES): Nc1ccc(OCc2ccc(I)cc2)cc1
InChIKey: PJAIOZVATLIFQD-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 325.15, ALogP 3.45, HBA 2, HBD 1, PSA 35.25, QED 0.69
Compound (SMILES): Nc1cccc(OCc2ccc(I)cc2)c1
InChIKey: ODQGSEPYHDMQKZ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 325.15, ALogP 3.45, HBA 2, HBD 1, PSA 35.25, QED 0.69
Compound (SMILES): Nc1ccccc1OCc1ccc(I)cc1
InChIKey: RSNWJJNUPLEHBJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 325.15, ALogP 3.45, HBA 2, HBD 1, PSA 35.25, QED 0.69
Compound (SMILES): CNc1ccc(OCc2ccc(I)cc2)cc1
InChIKey: RUXUALVKPKTCFX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 339.18, ALogP 3.91, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CNc1cccc(OCc2ccc(I)cc2)c1
InChIKey: PIWCUJBEORCPGH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 339.18, ALogP 3.91, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CNc1ccccc1OCc1ccc(I)cc1
InChIKey: GMJDPXYBAHOFNG-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 339.18, ALogP 3.91, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CN(C)c1ccc(OCc2ccc(I)cc2)cc1
InChIKey: MQFXILUKPVTRRK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 353.2, ALogP 3.94, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CN(C)c1cccc(OCc2ccc(I)cc2)c1
InChIKey: KWPGKQKETUCGLQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 353.2, ALogP 3.94, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1ccc(COc2ccc(I)cc2)cc1
InChIKey: KQKBBQFDQSRXEA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 340.16, ALogP 3.88, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): COc1ccc(SCc2ccc(I)cc2)cc1
InChIKey: YMRLRXDVVHOVIT-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 356.23, ALogP 4.59, HBA 2, HBD 0, PSA 9.23, QED 0.59
Compound (SMILES): CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(Cl)ccc3n1C)C2
InChIKey: IJLVCMAAMCBQNU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells by electrophysiology assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 381.91, ALogP 4.09, HBA 3, HBD 0, PSA 28.48, QED 0.68
Compound (SMILES): CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(Br)ncc3n1C)C2
InChIKey: AURQGFNAFLUKPW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 427.35, ALogP 3.6, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): Cc1cc2c(cc1CN(C)C)CCN(C(=O)c1cc3cc(Cl)ccc3n1C)C2
InChIKey: CKRWGBKIBACFNV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 395.93, ALogP 4.4, HBA 3, HBD 0, PSA 28.48, QED 0.66
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1C1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WVMIAHSJCZIZEJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of pH pH 6.0 to 6.3-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 501.55, ALogP 5.08, HBA 4, HBD 2, PSA 88.16, QED 0.52
Compound (SMILES): CNc1ccc(/C=C/c2c(F)cccc2Cl)cc1
InChIKey: KXVXICBOMOGFMH-JXMROGBWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG over-expressed in HEK293 cell membrane by [3H]dofetilide binding assay
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 261.73, ALogP 4.69, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)CO)cc2)CC3)cc1
InChIKey: OKARASJFKYWZSK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 2578 nM (pChEMBL 5.590000152587891)
Descriptors: MW 434.5, ALogP 2.45, HBA 6, HBD 2, PSA 110.68, QED 0.62
Compound (SMILES): COCCCOc1ccnc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: CBXUERUJOHEOGC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 by [45Ca2+] fluorimetry assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.46, ALogP 2.62, HBA 5, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): COCCCOc1cncc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: VHFMFACYDKNZNT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 by [45Ca2+] fluorimetry assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.46, ALogP 2.62, HBA 5, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): COCCCOc1cc(C2NC(=S)NC3=C2C(=O)c2ccccc23)ccn1
InChIKey: PTYCTZYNMQMYQY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 by [45Ca2+] fluorimetry assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.46, ALogP 2.62, HBA 5, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): COCCCOc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)n1
InChIKey: CBSZTXHMDYXAMD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 assessed as inhibition of AITC-induced calcium uptake by [45Ca2+] fluorimetry assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 381.46, ALogP 2.62, HBA 5, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2cccc(OCc3cccnc3)c2)c2ccccc21
InChIKey: DZUUKSOAPLTGHW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 assessed as inhibition of AITC-induced calcium uptake by [45Ca2+] fluorimetry assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 399.48, ALogP 3.79, HBA 4, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2cccc(OCc3ccccn3)c2)c2ccccc21
InChIKey: HWJFTZKKBTVRHJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 assessed as inhibition of AITC-induced calcium uptake by [45Ca2+] fluorimetry assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 399.48, ALogP 3.79, HBA 4, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): COCCCOc1cccc([C@H]2NC(=S)Nc3c2oc2ccccc32)c1
InChIKey: QWHBACLOOIUCGE-QGZVFWFLSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 assessed as inhibition of AITC-induced calcium uptake by [45Ca2+] fluorimetry assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 368.46, ALogP 4.24, HBA 4, HBD 2, PSA 55.66, QED 0.5
Compound (SMILES): COCCCOc1cccc(C2NC(=S)Nc3c2oc2c(F)cccc32)c1
InChIKey: QXBSEULNTNAFNO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 assessed as inhibition of AITC-induced calcium uptake by [45Ca2+] fluorimetry assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.45, ALogP 4.38, HBA 4, HBD 2, PSA 55.66, QED 0.48
Compound (SMILES): COCCCOc1cccc([C@H]2NC(=S)Nc3c2oc2ncccc32)c1
InChIKey: HVBOOIDXACFGEI-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 by [45Ca2+] fluorimetry assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 369.45, ALogP 3.63, HBA 5, HBD 2, PSA 68.55, QED 0.51
Compound (SMILES): S=C1Nc2c(oc3ncccc23)C(c2cccc(OCc3cccnc3)c2)N1
InChIKey: PCPHCZCRTIQJOL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 assessed as inhibition of AITC-induced calcium uptake by [45Ca2+] fluorimetry assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 388.45, ALogP 4.19, HBA 5, HBD 2, PSA 72.21, QED 0.51
Compound (SMILES): CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: VJLIVOQJQIHFHR-BDAKNGLRSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: Stimulation of ATPase activity of rat Mrp2 assessed as inorganic phosphate
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 433.32, ALogP 2.81, HBA 6, HBD 3, PSA 107.55, QED 0.67
Compound (SMILES): Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2O)c(Cl)c1Cl
InChIKey: KMBTXIXTDWDFJB-SFYZADRCSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 419.29, ALogP 2.15, HBA 6, HBD 4, PSA 118.55, QED 0.6
Compound (SMILES): CCO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: IQXLGSIFNVTMHP-ZJUUUORDSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 447.34, ALogP 3.2, HBA 6, HBD 3, PSA 107.55, QED 0.63
Compound (SMILES): C=CCO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: FAQGXBJUPSKFSZ-MNOVXSKESA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 459.36, ALogP 3.36, HBA 6, HBD 3, PSA 107.55, QED 0.55
Compound (SMILES): C#CCO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: UWMRJZLOIXXBAL-MNOVXSKESA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 457.34, ALogP 2.81, HBA 6, HBD 3, PSA 107.55, QED 0.58
Compound (SMILES): COCCO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: KFCCSYBFBXJLKC-MNOVXSKESA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 477.37, ALogP 2.82, HBA 7, HBD 3, PSA 116.78, QED 0.5
Compound (SMILES): Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2C)c(Cl)c1Cl
InChIKey: XIWAURLZJDHCCQ-IONNQARKSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 417.32, ALogP 3.43, HBA 5, HBD 3, PSA 98.32, QED 0.71
Compound (SMILES): Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2Cl)c(Cl)c1Cl
InChIKey: ZGCDZLDEEWFKEE-JGVFFNPUSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 437.74, ALogP 3.4, HBA 5, HBD 3, PSA 98.32, QED 0.64
Compound (SMILES): CS[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: IRHUDLHZZPCPEY-SCZZXKLOSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 449.39, ALogP 3.52, HBA 6, HBD 3, PSA 98.32, QED 0.65
Compound (SMILES): Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2S(C)(=O)=O)c(Cl)c1Cl
InChIKey: IHSUAWFTTKSVJA-SCZZXKLOSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 481.38, ALogP 2.21, HBA 7, HBD 3, PSA 132.46, QED 0.6
Compound (SMILES): Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2N=[N+]=[N-])c(Cl)c1Cl
InChIKey: IYRCFLANINTNKW-SFYZADRCSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 444.3, ALogP 3.47, HBA 6, HBD 3, PSA 147.08, QED 0.37
Compound (SMILES): COC1(OC)CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: ZAVBNYFZECWAQQ-SNVBAGLBSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 463.34, ALogP 2.78, HBA 7, HBD 3, PSA 116.78, QED 0.56
Compound (SMILES): Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)CC23OCCO3)c(Cl)c1Cl
InChIKey: INFKOUBENIAOTD-SNVBAGLBSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 461.33, ALogP 2.54, HBA 7, HBD 3, PSA 116.78, QED 0.64
Compound (SMILES): Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)CC23OCCCO3)c(Cl)c1Cl
InChIKey: PDIXUMQRCANKHU-LLVKDONJSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.35, ALogP 2.93, HBA 7, HBD 3, PSA 116.78, QED 0.62
Compound (SMILES): CO[C@H]1CO[C@@]2(CN(c3ncc(C(=O)O)s3)CC[C@H]2NC(=O)c2[nH]c(C)c(Cl)c2Cl)OC1
InChIKey: RINSZEUILDCFND-UDTOPMKXSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 505.38, ALogP 2.55, HBA 8, HBD 3, PSA 126.01, QED 0.57
Compound (SMILES): CO[C@H]1CO[C@]2(CN(c3ncc(C(=O)O)s3)CC[C@H]2NC(=O)c2[nH]c(C)c(Cl)c2Cl)OC1
InChIKey: RINSZEUILDCFND-WLCUFGOBSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 505.38, ALogP 2.55, HBA 8, HBD 3, PSA 126.01, QED 0.57
Compound (SMILES): Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)CC23OCC(C)(C)CO3)c(Cl)c1Cl
InChIKey: MJECADBTLKOWBL-GFCCVEGCSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 503.41, ALogP 3.56, HBA 7, HBD 3, PSA 116.78, QED 0.58
Compound (SMILES): Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)CC23OCC2(CC2)CO3)c(Cl)c1Cl
InChIKey: YJMXQLUTCMKCMW-GFCCVEGCSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 501.39, ALogP 3.32, HBA 7, HBD 3, PSA 116.78, QED 0.59
Compound (SMILES): C=C1COC2(CN(c3ncc(C(=O)O)s3)CC[C@H]2NC(=O)c2[nH]c(C)c(Cl)c2Cl)OC1
InChIKey: AMAYLDGCOUJAIW-GFCCVEGCSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 487.37, ALogP 3.09, HBA 7, HBD 3, PSA 116.78, QED 0.57
Compound (SMILES): CO[C@H]1CN(c2nc(C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: ONJLYLNWDCXKKA-ZJUUUORDSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 447.34, ALogP 3.12, HBA 6, HBD 3, PSA 107.55, QED 0.65
Compound (SMILES): CO[C@H]1CN(c2nc3cccc(C(=O)O)c3s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: JWLOBYCHDYSGSJ-YPMHNXCESA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 483.38, ALogP 3.96, HBA 6, HBD 3, PSA 107.55, QED 0.51
Compound (SMILES): CNC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIKey: UCOIDXSDRFCYNR-BDAKNGLRSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 490.37, ALogP 2.17, HBA 7, HBD 4, PSA 136.65, QED 0.49
Compound (SMILES): CO[C@H]1CN(c2nc(C(=O)N(C)C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: DJMUEWMILFUPKL-ZJUUUORDSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 504.4, ALogP 2.51, HBA 7, HBD 3, PSA 127.86, QED 0.55
Compound (SMILES): COCc1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIKey: HXYNCTPULUXOER-KOLCDFICSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 477.37, ALogP 2.95, HBA 7, HBD 3, PSA 116.78, QED 0.56
Compound (SMILES): CO[C@H]1CN(c2nc(C(=O)O)c(C)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: WFMUMQMFBZBKLT-ZJUUUORDSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 447.34, ALogP 3.12, HBA 6, HBD 3, PSA 107.55, QED 0.65
Compound (SMILES): CO[C@H]1CN(c2nc(C(N)=O)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: TUEOMMOSYNTSGL-SFYZADRCSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 476.34, ALogP 1.91, HBA 7, HBD 4, PSA 150.64, QED 0.5
Compound (SMILES): COCCNC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIKey: FMUMTVLUVKJXRB-MNOVXSKESA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: Inhibition of ATPase activity of rat Mrp2 assessed as inorganic phosphate
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 534.42, ALogP 2.18, HBA 8, HBD 4, PSA 145.88, QED 0.36