lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N(C)c3cccc(C(F)(F)F)c3)s2)c1
InChIKey: PFARAXDDDXTNFL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human placental cytosolic fraction using [3H]E1 as substrate assessed as formation of E2 by HPLC analysis
Measurement: IC50 = 12259 nM (pChEMBL 4.909999847412109)
Descriptors: MW 391.41, ALogP 5.72, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: MELSZUPTQDXPSV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.51, ALogP 5.27, HBA 6, HBD 1, PSA 92.08, QED 0.45
Compound (SMILES): Cn1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: VGXWPNONQQBBKL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.5, ALogP 4.15, HBA 8, HBD 1, PSA 109.9, QED 0.47
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc(C(F)(F)F)nn2CCO)cc1
InChIKey: HHUJBGZDOORMEA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 535.53, ALogP 4.48, HBA 9, HBD 2, PSA 130.13, QED 0.34
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1C1CCNCC1
InChIKey: ZVXVGXRTDMKYJF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 475.98, ALogP 4.12, HBA 8, HBD 2, PSA 117, QED 0.55
Compound (SMILES): O=S(=O)(Nc1nncs1)c1ccc(Oc2ccc(Cl)cc2-c2ccn[nH]2)c(Cl)c1
InChIKey: WFOZXIISPUHMGW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.35, ALogP 4.83, HBA 7, HBD 2, PSA 109.86, QED 0.42
Compound (SMILES): Nc1cc(-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)[nH]n1
InChIKey: QQURZLIFQFWWGZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 484.9, ALogP 4.04, HBA 8, HBD 3, PSA 135.88, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ccc(F)cn1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2C2CCNCC2)cc1F
InChIKey: YRXWVDILLKORDJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 547.93, ALogP 6.09, HBA 5, HBD 2, PSA 80.32, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2cc(Cl)c(F)cc2-c2ccnnc2)c(F)c1
InChIKey: VGAYOECGECSGKL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 481.89, ALogP 4.52, HBA 8, HBD 1, PSA 106.96, QED 0.43
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cn[nH]c1
InChIKey: WDWNCZBKNCFWLO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 525.92, ALogP 5.67, HBA 7, HBD 2, PSA 120.76, QED 0.33
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: DJBVYMJJKKWZOY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 476.35, ALogP 4.78, HBA 7, HBD 1, PSA 99, QED 0.43
Compound (SMILES): CN1CCC(c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)CC1
InChIKey: PEXSAJQDRXQHJF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 500.98, ALogP 4.87, HBA 7, HBD 1, PSA 84.42, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2F)cn1
InChIKey: CWLQISMATOSHIB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 569.01, ALogP 6.31, HBA 9, HBD 1, PSA 112.41, QED 0.29
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: WISLWYZBJLEUPL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 506.49, ALogP 4.42, HBA 9, HBD 1, PSA 122.79, QED 0.41
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2C#N)c(Cl)c1
InChIKey: XFHXDKDJZFYZDR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 557.94, ALogP 5.82, HBA 8, HBD 1, PSA 109.9, QED 0.3
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl
InChIKey: PUINHTIQEGQFLQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 511.34, ALogP 5.66, HBA 6, HBD 1, PSA 86.11, QED 0.36
Compound (SMILES): Nc1cccc(-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)n1
InChIKey: CZVQOWLDGUXHFE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 495.92, ALogP 4.71, HBA 8, HBD 2, PSA 120.09, QED 0.4
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2cn[nH]c2)cc1F
InChIKey: GPFRENFANBEZGZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 519.89, ALogP 5.33, HBA 7, HBD 2, PSA 109.86, QED 0.33
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: JUCACKLNHTWUCA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 494.34, ALogP 4.92, HBA 7, HBD 1, PSA 99, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(C(F)(F)F)ccc1-c1ccnnc1
InChIKey: NOYIQCISYKZYTO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 504.48, ALogP 4.48, HBA 9, HBD 1, PSA 130.75, QED 0.41
Compound (SMILES): Nc1cc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ccncn3)cc2Cl)ccn1
InChIKey: NLHZMZVIJJKMQH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 488.36, ALogP 5.02, HBA 7, HBD 2, PSA 120.09, QED 0.39
Compound (SMILES): N#Cc1cccc(-c2cc(C(F)(F)F)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c1
InChIKey: WHCDKOWBIKJPQO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 527.51, ALogP 5.56, HBA 8, HBD 1, PSA 128.76, QED 0.35
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(F)c(Oc2ccc(Cl)cc2-c2cn[nH]c2)cc1F
InChIKey: BGJCJNNJGUJKKK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 468.89, ALogP 5.06, HBA 6, HBD 2, PSA 96.97, QED 0.41
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F
InChIKey: BZHXHYQSHOIRAH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 530.91, ALogP 6, HBA 7, HBD 1, PSA 94.07, QED 0.31
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c(Cl)c1
InChIKey: ZTZRVFZJYXGQQS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 539.95, ALogP 5.68, HBA 8, HBD 1, PSA 109.9, QED 0.34
Compound (SMILES): Cn1nccc1-c1ccc(I)cc1Oc1ccc(S(=O)(=O)Nc2ncc(F)s2)cc1C#N
InChIKey: FASGTKSRQBQBCK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 581.39, ALogP 4.75, HBA 8, HBD 1, PSA 109.9, QED 0.33
Compound (SMILES): Cc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: DDSMPFUGZKCEIM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 499.38, ALogP 5.88, HBA 6, HBD 2, PSA 96.97, QED 0.35
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(F)s2)cc1C#N
InChIKey: WMCCFADNIGPJQN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 523.49, ALogP 5.17, HBA 8, HBD 1, PSA 109.9, QED 0.35
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(Cl)cc2-c2ccnnc2)cc1F
InChIKey: ZRAZBXGLOFAXPF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 498.35, ALogP 5.03, HBA 8, HBD 1, PSA 106.96, QED 0.4
Compound (SMILES): Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cccnn2)cc1Cl
InChIKey: YPWGUWCUUPMQSO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 495.32, ALogP 4.49, HBA 7, HBD 3, PSA 135.88, QED 0.36
Compound (SMILES): Cc1nsc(NS(=O)(=O)c2cc(Cl)c(Oc3ccc(Cl)cc3-c3ccnn3C)cc2F)n1
InChIKey: XJNLUNCHQSLQIA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 514.39, ALogP 5.29, HBA 8, HBD 1, PSA 99, QED 0.38
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(I)s2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1
InChIKey: GRFGLHKHXRBILL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 583.82, ALogP 5.26, HBA 7, HBD 2, PSA 120.76, QED 0.3
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: WAHPFNHELVVPSZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 499.38, ALogP 5.58, HBA 7, HBD 1, PSA 86.11, QED 0.37
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(F)c(Cl)cc1-c1ccn[nH]1
InChIKey: RICNSIBGSNPABS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 476.9, ALogP 4.19, HBA 8, HBD 2, PSA 133.65, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(OC(F)(F)F)cc2-c2ccn[nH]2)c(F)c1
InChIKey: SDLYONLHLGHFOC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 501.44, ALogP 4.56, HBA 8, HBD 2, PSA 119.09, QED 0.36
Compound (SMILES): O=S(=O)(Nc1nncs1)c1ccc(Oc2ccc(OC(F)(F)F)cc2-c2ccnnc2)c(Cl)c1
InChIKey: JRTIDHGWMGJBKF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 529.91, ALogP 5.14, HBA 9, HBD 1, PSA 116.19, QED 0.35
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1C1CCNCC1
InChIKey: OLFOBRCLKZYECC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 509.44, ALogP 5.38, HBA 7, HBD 2, PSA 104.11, QED 0.46
Compound (SMILES): CN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)C1
InChIKey: QRSDZYYFFMFROG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 555.44, ALogP 4.93, HBA 9, HBD 1, PSA 102.24, QED 0.35
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: KUEGRSXKAHKHIA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 465.92, ALogP 4.32, HBA 8, HBD 1, PSA 99, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1ccnn1C1CNC1
InChIKey: RCQZOVFCLXKQDH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 513, ALogP 4.27, HBA 9, HBD 2, PSA 121.93, QED 0.38
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(Cl)cc2-c2ccn[nH]2)cc1F
InChIKey: QEQRAYOFPZIQJD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 486.34, ALogP 4.97, HBA 7, HBD 2, PSA 109.86, QED 0.4
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc(C(F)(F)F)nn2C2CNC2)cc1
InChIKey: JQQGEBSMHCABTE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 546.56, ALogP 4.63, HBA 9, HBD 2, PSA 121.93, QED 0.35
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1C1CCOCC1
InChIKey: YPTPDMNGWXENJW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 476.97, ALogP 4.55, HBA 8, HBD 1, PSA 114.2, QED 0.55
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnn1C1CCOC1
InChIKey: OWHWZQMZLDPFNG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 529, ALogP 4.48, HBA 10, HBD 1, PSA 132.02, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(F)cc2-c2ccn[nH]2)cc1F
InChIKey: YERKLTCSPSBMQY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 453.43, ALogP 3.94, HBA 7, HBD 2, PSA 109.86, QED 0.46
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2cc(C(F)(F)F)c(F)cc2-c2ccnnc2)cc1F
InChIKey: YXJITJQXEHQQLL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 549.89, ALogP 5.54, HBA 8, HBD 1, PSA 106.96, QED 0.31
Compound (SMILES): Cn1nccc1-c1cc(C2CC2)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: PAAROBXAQDENAU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 477.57, ALogP 4.89, HBA 8, HBD 1, PSA 109.9, QED 0.41
Compound (SMILES): Nc1cccc(-c2cc(OC(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)n1
InChIKey: PRHTXWKNYJHENF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 545.47, ALogP 4.95, HBA 9, HBD 2, PSA 129.32, QED 0.31
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N2CCC2)c1
InChIKey: KEOKJMXTRFSSLU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 525.02, ALogP 4.93, HBA 9, HBD 1, PSA 121.1, QED 0.36
Compound (SMILES): Cc1nsc(NS(=O)(=O)c2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3-c3ccnnc3)cc2F)n1
InChIKey: AGLQNDCJLFYDBR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 545.93, ALogP 5.71, HBA 8, HBD 1, PSA 106.96, QED 0.31
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(Cl)c(F)cc1-c1ccnnc1
InChIKey: KBJXOYPCXNRCPM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 488.91, ALogP 4.25, HBA 9, HBD 1, PSA 130.75, QED 0.43
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2cc(OC(F)(F)F)c(F)cc2-c2ccnnc2)cc1F
InChIKey: WVHQAKOTTVZPGT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 565.89, ALogP 5.42, HBA 9, HBD 1, PSA 116.19, QED 0.3
Compound (SMILES): Nc1cc(-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ccncn3)cc2Cl)ccn1
InChIKey: FVHPNDAHCVTNNH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 489.89, ALogP 4.65, HBA 7, HBD 2, PSA 120.09, QED 0.4
Compound (SMILES): Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: PCOATTRQWSNZNN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 477.33, ALogP 4.35, HBA 7, HBD 3, PSA 135.88, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncc(F)s3)cc2F)cn1
InChIKey: JCSRMCFTEYIDNQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 587, ALogP 6.45, HBA 9, HBD 1, PSA 112.41, QED 0.28
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(Cl)c(Cl)c3)CCCCC2)CC1
InChIKey: JZSAEDAGEJMPGI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 476.47, ALogP 3.78, HBA 4, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(F)cccc3F)CCCCC2)CC1
InChIKey: SULYANFVOINRHV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 443.56, ALogP 2.75, HBA 4, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(Cl)cccc3Cl)CCCCC2)CC1
InChIKey: VNRQMGBLGVTSBU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 476.47, ALogP 3.78, HBA 4, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(OC)cc(C(F)(F)F)cc3C(F)(F)F)CCCCC2)CC1
InChIKey: DDZGMGTXMYWFBR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 573.6, ALogP 4.52, HBA 5, HBD 1, PSA 78.95, QED 0.46
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(OC)cc(F)cc3SC)CCCCC2)CC1
InChIKey: SHMQHQQTMWPILC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 501.69, ALogP 3.35, HBA 6, HBD 1, PSA 78.95, QED 0.52
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCC2)CC1
InChIKey: XBMPFDJVTGPKRJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 2445 nM (pChEMBL 5.610000133514404)
Descriptors: MW 428.99, ALogP 1.93, HBA 5, HBD 2, PSA 95.74, QED 0.65
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCCC2)CC1
InChIKey: BEVJTLQAMFKBMN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 443.01, ALogP 2.32, HBA 5, HBD 2, PSA 95.74, QED 0.63
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCCCCC2)CC1
InChIKey: UXRMZUKATUJUPS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 471.07, ALogP 3.1, HBA 5, HBD 2, PSA 95.74, QED 0.47
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)Cc3ccccc3C2)CC1
InChIKey: PMWOLIZDAYCIGC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 491.06, ALogP 2.55, HBA 5, HBD 2, PSA 95.74, QED 0.58
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(F)cccc3F)C[C@H]3C[C@H]3C2)CC1
InChIKey: NBSHHMOAKVDMBL-GWTOYCKXSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 441.54, ALogP 2.22, HBA 4, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(F)cccc3F)CCC3(CC3)CC2)CC1
InChIKey: PVKOWPOYMKXJLS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 469.6, ALogP 3.15, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(Cl)cc3Cl)CCOCC2)CC1
InChIKey: CJCMXVJHXTZOFD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 478.44, ALogP 2.63, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCN(C)CC2)CC1
InChIKey: JGJRHGPZTILVEJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 472.06, ALogP 1.47, HBA 6, HBD 2, PSA 98.98, QED 0.58
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(F)cccc3F)CCCOCC2)CC1
InChIKey: SEVUAKYZVSUWFB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 459.56, ALogP 1.99, HBA 5, HBD 1, PSA 78.95, QED 0.67
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(F)cccc3F)CCC(F)(F)CC2)CC1
InChIKey: FGMUHFCARDYHEJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.54, ALogP 3, HBA 4, HBD 1, PSA 69.72, QED 0.61
Compound (SMILES): N#CC=C1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1
InChIKey: BRZZZVAWNDFLLN-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG by automated patch clamp assay
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.4, ALogP 2.49, HBA 7, HBD 0, PSA 87.28, QED 0.76
Compound (SMILES): N#CC=C1CCN(c2ccc(N3C[C@H](Cn4cc(F)nn4)OC3=O)cc2F)CC1
InChIKey: ZZUYSRWOZKTYHD-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG by automated patch clamp assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 400.39, ALogP 2.63, HBA 7, HBD 0, PSA 87.28, QED 0.73
Compound (SMILES): CC(C#N)=C1CCN(c2ccc(N3C[C@H](Cn4cc(F)nn4)OC3=O)cc2F)CC1
InChIKey: AEMGUUCTPHPTFS-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG by automated patch clamp assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 414.42, ALogP 3.02, HBA 7, HBD 0, PSA 87.28, QED 0.72
Compound (SMILES): CNC(=O)/C=C1/COc2cc(OS(=O)(=O)c3ccccc3)ccc21
InChIKey: FONTXAGJEMNFAN-XFXZXTDPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 345.38, ALogP 1.98, HBA 5, HBD 1, PSA 81.7, QED 0.68
Compound (SMILES): CNC(=O)/C=C1/COc2cc(OS(=O)(=O)c3cccc(Cl)c3)ccc21
InChIKey: VFYUYYULAFJWBR-XFFZJAGNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 379.82, ALogP 2.63, HBA 5, HBD 1, PSA 81.7, QED 0.65
Compound (SMILES): CNC(=O)/C=C1/COc2cc(OS(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: AUFKYCBIOQDOHP-XFFZJAGNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 363.37, ALogP 2.12, HBA 5, HBD 1, PSA 81.7, QED 0.66
Compound (SMILES): CNC(=O)/C=C1/COc2cc(OS(=O)(=O)c3cccc(C#N)c3)ccc21
InChIKey: DQMZRXZPDCYGPC-JYRVWZFOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 370.39, ALogP 1.85, HBA 6, HBD 1, PSA 105.49, QED 0.65
Compound (SMILES): CNC(=O)/C=C1/COc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc21
InChIKey: OODGXYCWGDICPE-FLIBITNWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 379.82, ALogP 2.63, HBA 5, HBD 1, PSA 81.7, QED 0.65
Compound (SMILES): CNC(=O)/C=C1/COc2cc(OS(=O)(=O)c3ccc(C#N)cc3)ccc21
InChIKey: SQZIXKTYIKSQQC-JYRVWZFOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 370.39, ALogP 1.85, HBA 6, HBD 1, PSA 105.49, QED 0.65
Compound (SMILES): CNC(=O)/C=C1/COc2cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc21
InChIKey: CHYZCYCYSODWOG-FLIBITNWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 390.37, ALogP 1.88, HBA 7, HBD 1, PSA 124.84, QED 0.36
Compound (SMILES): CNC(=O)/C=C1/COc2cc(OS(=O)(=O)c3ccc(C(C)=O)cc3)ccc21
InChIKey: QAJSZKBPVBYFRA-ZROIWOOFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 387.41, ALogP 2.18, HBA 6, HBD 1, PSA 98.77, QED 0.48
Compound (SMILES): CNC(=O)/C=C1/COc2cc(OS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)ccc21
InChIKey: CCQZSTWEIRAKDF-XFXZXTDPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 423.47, ALogP 1.38, HBA 7, HBD 1, PSA 115.84, QED 0.57
Compound (SMILES): CNC(=O)/C=C1/COc2cc(OS(=O)(=O)c3ccc(Cl)s3)ccc21
InChIKey: SNVKEJSACGUEIJ-TWGQIWQCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 385.85, ALogP 2.69, HBA 6, HBD 1, PSA 81.7, QED 0.65
Compound (SMILES): CNC(=O)/C=C1/COc2c1ccc(OS(=O)(=O)c1ccccc1)c2C
InChIKey: DQJCQLCXPRMXEO-RAXLEYEMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 359.4, ALogP 2.28, HBA 5, HBD 1, PSA 81.7, QED 0.67
Compound (SMILES): CNC(=O)/C=C1/COc2c1ccc(OS(=O)(=O)c1cccc(Cl)c1)c2C
InChIKey: QUPGVLWRENCHPD-WQLSENKSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 393.85, ALogP 2.94, HBA 5, HBD 1, PSA 81.7, QED 0.64
Compound (SMILES): CNC(=O)/C=C1/COc2c1ccc(OS(=O)(=O)c1ccc(C#N)cc1)c2C
InChIKey: SVHHXQMXIMJZSV-ZROIWOOFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 384.41, ALogP 2.16, HBA 6, HBD 1, PSA 105.49, QED 0.64
Compound (SMILES): CC(C)(C)n1nc(Cc2cc(F)cc(F)c2)c2c(N)ncnc21
InChIKey: GFAVGLXIXAHTSJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.34, ALogP 3.03, HBA 5, HBD 1, PSA 69.62, QED 0.79
Compound (SMILES): Cc1cccc(Cc2n[nH]c3ncncc23)c1
InChIKey: RGHJRTSLPCFAQD-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of human alphaCaMK2 by CaM kinase 2 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.27, ALogP 2.25, HBA 3, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): CC(C)(C)n1nc(Cc2cccc(Cl)c2)c2c(N)ncnc21
InChIKey: VYDBKDXQXXHCLQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 315.81, ALogP 3.41, HBA 5, HBD 1, PSA 69.62, QED 0.79
Compound (SMILES): O=C(CCCCC1CCSS1)OC1CCN(CCCc2ccccc2)CC1
InChIKey: FXHDSXFTYNGCLV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting analysis
Measurement: Ki = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 407.65, ALogP 5.34, HBA 5, HBD 0, PSA 29.54, QED 0.3
Compound (SMILES): O=C(CCCCC1CCSS1)N1CCN(C2CCCCC2)CC1
InChIKey: YKLGCRZPIHRZHR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.6, ALogP 4.18, HBA 4, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): O=C(CCCCC1CCSS1)N1CCN(CC2CCCCC2)CC1
InChIKey: AOJUXMHBQKFRHJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in human jurkat cell membrane after 2 hrs by liquid scintillation counting analysis in presence of haloperidol
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 370.63, ALogP 4.43, HBA 4, HBD 0, PSA 23.55, QED 0.49
Compound (SMILES): O=C(CCCCC1CCSS1)N1CCN(Cc2ccccc2)CC1
InChIKey: GOOPDWKLMCFZDX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 364.58, ALogP 4.04, HBA 4, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): O=C(CCCCC1CCSS1)N1CCN(CCc2ccccc2)CC1
InChIKey: ZGTGKCMYDUMWQB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting analysis
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 378.61, ALogP 4.09, HBA 4, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): O=C(CCCCC1CCSS1)N1CCN(CCCc2ccccc2)CC1
InChIKey: SISJAACCMAHCII-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 392.63, ALogP 4.48, HBA 4, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): O=C(CCCCC1CCSS1)OC1CCN(CC2CCCCC2)CC1
InChIKey: DYUJVAJDHIDLLE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting analysis
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 385.64, ALogP 5.29, HBA 5, HBD 0, PSA 29.54, QED 0.32
Compound (SMILES): O=C(CCCCC1CCSS1)OC1CCN(Cc2ccccc2)CC1
InChIKey: FPKIKKBICRACBD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting analysis
Measurement: Ki = 5560 nM (pChEMBL 5.25)
Descriptors: MW 379.59, ALogP 4.91, HBA 5, HBD 0, PSA 29.54, QED 0.36
Compound (SMILES): O=C(CCCCC1CCSS1)OC1CCN(CCc2ccccc2)CC1
InChIKey: YPTKVGKNUXTXKY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting analysis
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 393.62, ALogP 4.95, HBA 5, HBD 0, PSA 29.54, QED 0.34
Compound (SMILES): Cl.NCCCn1c2c(c3ccc(N)cc3c1=O)Cc1ccccc1-2
InChIKey: YRDISRSNANRQLX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RXRE-luciferase reporter gene assay
Measurement: EC50 = 10010 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP 2.5, HBA 4, HBD 2, PSA 74.04, QED 0.57
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N(C)c3cccc(-c4ccccc4)c3)s2)c1
InChIKey: MRSPFMODVSZCKI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human placental cytosolic fraction using [3H]E1 as substrate assessed as formation of E2 by HPLC analysis
Measurement: IC50 = 1109 nM (pChEMBL 5.960000038146973)
Descriptors: MW 399.52, ALogP 6.37, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)c3cccc(OC)c3)s2)cc1
InChIKey: XISHUJLWMPRKSU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human placental cytosolic fraction using [3H]E1 as substrate assessed as formation of E2 by HPLC analysis
Measurement: IC50 = 6217 nM (pChEMBL 5.210000038146973)
Descriptors: MW 353.44, ALogP 4.71, HBA 4, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N(C)c3cccc(OC)c3)s2)c1
InChIKey: BTXOYSPNQOWPQS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human MDA-MB-231 cells using [3H]E2 as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 353.44, ALogP 4.71, HBA 4, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): COc1cccc(N(C)C(=O)c2ccc(-c3ccccc3)s2)c1
InChIKey: JRMPTZKPTMXONI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human placental cytosolic fraction using [3H]E1 as substrate assessed as formation of E2 by HPLC analysis
Measurement: IC50 = 4337 nM (pChEMBL 5.360000133514404)
Descriptors: MW 323.42, ALogP 4.7, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): COc1cccc(N(C)C(=O)c2ccc(-c3cccc(C)c3)s2)c1
InChIKey: BABRITZRSIMSNK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human MDA-MB-231 cells using [3H]E2 as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 337.44, ALogP 5.01, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): COc1cccc(N(C)C(=O)c2ccc(-c3cccc(N(C)C)c3)s2)c1
InChIKey: UPDOPECMFVQKEC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human placental cytosolic fraction using [3H]E1 as substrate assessed as formation of E2 by HPLC analysis
Measurement: IC50 = 10573 nM (pChEMBL 4.980000019073486)
Descriptors: MW 366.49, ALogP 4.77, HBA 4, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): COc1cccc(N(C)C(=O)c2ccc(-c3cccc(SC)c3)s2)c1
InChIKey: WATDSOFOVHXELL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human placental cytosolic fraction using [3H]E1 as substrate assessed as formation of E2 by HPLC analysis
Measurement: IC50 = 5306 nM (pChEMBL 5.28000020980835)
Descriptors: MW 369.51, ALogP 5.42, HBA 4, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N(C)c3cccc(C)c3)s2)c1
InChIKey: LLSYUEYMQNQWIE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human placental cytosolic fraction using [3H]E1 as substrate assessed as formation of E2 by HPLC analysis
Measurement: IC50 = 11454 nM (pChEMBL 4.940000057220459)
Descriptors: MW 337.44, ALogP 5.01, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): COc1cccc(-c2cccc(C(=O)N(C)c3cccc(OC)c3)c2)c1
InChIKey: XUXWVBNKIAMMQT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 cytosolic fraction using unlabeled, [2,4,6,7-3H]-estrone as substrate after 20 mins by HPLC analysis in presence of NADH
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 347.41, ALogP 4.65, HBA 3, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): O=C1CCC(N2Cc3cc(O)ccc3C2=O)C(=O)N1
InChIKey: JJUMFQGCQAUIFH-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of fluorescent tracer from NanoLuc-tagged CRBN (unknown origin) by NanoBRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 260.25, ALogP 0.15, HBA 4, HBD 2, PSA 86.71, QED 0.7
Compound (SMILES): O=C1CCC(N2Cc3ccc(O)cc3C2=O)C(=O)N1
InChIKey: VOTVGZSDHZUGID-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of fluorescent tracer from NanoLuc-tagged CRBN (unknown origin) by NanoBRET assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 260.25, ALogP 0.15, HBA 4, HBD 2, PSA 86.71, QED 0.7
Compound (SMILES): O=C1CCC(N2Cc3cccc(O)c3C2=O)C(=O)N1
InChIKey: ZHINEOZMGPJDNM-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of fluorescent tracer from NanoLuc-tagged CRBN (unknown origin) by NanoBRET assay
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 260.25, ALogP 0.15, HBA 4, HBD 2, PSA 86.71, QED 0.7
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(O)c3C2=O)C(=O)N1
InChIKey: XMPJICVFSDYOEG-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of fluorescent tracer from NanoLuc-tagged CRBN (unknown origin) by NanoBRET assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 274.23, ALogP -0.21, HBA 5, HBD 2, PSA 103.78, QED 0.69