lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(I)cn(CCNC(C)=O)c2n1
InChIKey: MLYWJXPMINHYNS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 359.17, ALogP 1.79, HBA 4, HBD 1, PSA 56.15, QED 0.85
Compound (SMILES): COc1ccc2c3c(n(CCNC(C)=O)c2n1)CCCC3
InChIKey: PHKIWNIEUVDHIM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 287.36, ALogP 2.06, HBA 4, HBD 1, PSA 56.15, QED 0.94
Compound (SMILES): COCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C
InChIKey: PDAQYFOOWGQKFR-XGLRFROISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 523.61, ALogP 1.5, HBA 10, HBD 2, PSA 142.64, QED 0.5
Compound (SMILES): CC(O)CCCC12CCC(c3nnc4n3CCCCCC4)(CC1)CC2
InChIKey: OYOODXKCWJLXMH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 345.53, ALogP 4.54, HBA 4, HBD 1, PSA 50.94, QED 0.85
Compound (SMILES): CC(O)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: LWSUXLRGYIUHPP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.51, ALogP 5.64, HBA 4, HBD 1, PSA 50.94, QED 0.66
Compound (SMILES): CC(=O)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: JRXYXRZPMZCAIV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.49, ALogP 5.85, HBA 4, HBD 0, PSA 47.78, QED 0.59
Compound (SMILES): CC(F)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: ZTWDQFBBGCYGMR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 423.5, ALogP 6.62, HBA 3, HBD 0, PSA 30.71, QED 0.49
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCCC(C)(F)F)(CC1)CC2
InChIKey: RJDVDAPIQXMABK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 441.49, ALogP 6.92, HBA 3, HBD 0, PSA 30.71, QED 0.46
Compound (SMILES): COCCCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: BQIIPZMTXFQIQG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.51, ALogP 5.91, HBA 4, HBD 0, PSA 39.94, QED 0.52
Compound (SMILES): CCOCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: QAWPXQQBJVQBKE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 393.45, ALogP 5.13, HBA 4, HBD 0, PSA 39.94, QED 0.71
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(COc3ccc(Cl)cc3)(CC1)CC2
InChIKey: UVDHSOZENUAPIZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 475.94, ALogP 6.83, HBA 4, HBD 0, PSA 39.94, QED 0.41
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(COc3ccc(S(C)(=O)=O)cc3)(CC1)CC2
InChIKey: MUQZDSVVZOGCQZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 519.59, ALogP 5.58, HBA 6, HBD 0, PSA 74.08, QED 0.43
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CNS(C)(=O)=O)(CC1)CC2
InChIKey: DFILCFKLBRQIOI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 442.51, ALogP 3.64, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): CCn1c(=O)n(C2CCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ccccc21
InChIKey: NXTBLPPTZRPJCA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Reversible inhibition of human FAAH
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 439.52, ALogP 4.87, HBA 7, HBD 0, PSA 69.09, QED 0.4
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4cccs4)n3)C2)c2ncccc21
InChIKey: JUJZRLWKNXLVPN-HNNXBMFYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat RBL cell assessed as conversion of [3H]AEA to [3H]ethanolamine by scintillation counting
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 406.52, ALogP 3.58, HBA 8, HBD 0, PSA 68.84, QED 0.52
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4ccc(Cl)s4)n3)C2)c2ncccc21
InChIKey: LUUJSZJFOWCYDK-AWEZNQCLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat RBL cell assessed as conversion of [3H]AEA to [3H]ethanolamine by scintillation counting
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 440.96, ALogP 4.23, HBA 8, HBD 0, PSA 68.84, QED 0.47
Compound (SMILES): O=c1n(CC(F)(F)F)c2cccnc2n1[C@H]1CCCN(c2nccc(-c3ccc(Cl)s3)n2)C1
InChIKey: MWAWTCMUQLWGIQ-ZDUSSCGKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat RBL cell assessed as conversion of [3H]AEA to [3H]ethanolamine by scintillation counting
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 494.93, ALogP 4.77, HBA 8, HBD 0, PSA 68.84, QED 0.41
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2ncccc21
InChIKey: KPHKKPXBQCDXEL-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat RBL cell assessed as conversion of [3H]AEA to [3H]ethanolamine by scintillation counting
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 456.58, ALogP 4.73, HBA 8, HBD 0, PSA 68.84, QED 0.39
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3cc(-c4ccc(F)cc4)nc(N)n3)C2)c2ncccc21
InChIKey: GOAHJOYNOINZBH-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat RBL cell assessed as conversion of [3H]AEA to [3H]ethanolamine by scintillation counting
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 433.49, ALogP 3.24, HBA 8, HBD 1, PSA 94.86, QED 0.53
Compound (SMILES): CCS(=O)(=O)NCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: BOZUAKRAAYEOLG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 456.53, ALogP 4.03, HBA 5, HBD 1, PSA 76.88, QED 0.71
Compound (SMILES): CCCS(=O)(=O)NCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: CLPWJRQJAHLUQT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 470.56, ALogP 4.42, HBA 5, HBD 1, PSA 76.88, QED 0.65
Compound (SMILES): CCSCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: UAYZIYYBLXQLES-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 423.55, ALogP 6.24, HBA 4, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): CC[S+]([O-])CCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: HDJZSGDARWVVJV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 439.55, ALogP 5.25, HBA 4, HBD 0, PSA 53.77, QED 0.58
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: ZQPJDHAUCVEXLU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human microsomal 11beta-HSD2 assessed as inhibition of conversion of radiolabeled cortisone to radiolabeled cortisol by cell-based assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 455.55, ALogP 4.92, HBA 5, HBD 0, PSA 64.85, QED 0.62
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(C)(=O)=O)(CC1)CC2
InChIKey: FZVYZFRWYBAMAX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 441.52, ALogP 4.53, HBA 5, HBD 0, PSA 64.85, QED 0.68
Compound (SMILES): CCCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: ZRWCLFICBXDDJY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 469.57, ALogP 5.31, HBA 5, HBD 0, PSA 64.85, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: KGLIHOPUIXJEHX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 469.57, ALogP 5.31, HBA 5, HBD 0, PSA 64.85, QED 0.58
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(=O)(=O)C(C)(C)C)(CC1)CC2
InChIKey: GHISAKGSVUVTIE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 483.6, ALogP 5.7, HBA 5, HBD 0, PSA 64.85, QED 0.55
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(=O)(=O)c3ccccc3)(CC1)CC2
InChIKey: JBDITXLBFFQSTN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 503.59, ALogP 5.96, HBA 5, HBD 0, PSA 64.85, QED 0.42
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(=O)(=O)c3ccc(F)cc3)(CC1)CC2
InChIKey: MVGZKTAXQNUWOV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 521.58, ALogP 6.1, HBA 5, HBD 0, PSA 64.85, QED 0.29
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(=O)(=O)C(F)(F)F)(CC1)CC2
InChIKey: SYOUVVMHXMQLMO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 495.49, ALogP 5.42, HBA 5, HBD 0, PSA 64.85, QED 0.52
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(=O)(=O)CC(F)(F)F)(CC1)CC2
InChIKey: NVNIPOVLJBAUGM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 509.52, ALogP 5.46, HBA 5, HBD 0, PSA 64.85, QED 0.49
Compound (SMILES): CCS(=O)(=O)CC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: IIUAOVVCEISVLV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human microsomal 11beta-HSD2 assessed as inhibition of conversion of radiolabeled cortisone to radiolabeled cortisol by cell-based assay
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 441.52, ALogP 4.53, HBA 5, HBD 0, PSA 64.85, QED 0.68
Compound (SMILES): CCS(=O)(=O)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: ORQZQBUNAMJFCY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 469.57, ALogP 5.31, HBA 5, HBD 0, PSA 64.85, QED 0.55
Compound (SMILES): CCS(=O)(=O)CCCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: OJOIZXGLYDYZSP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 483.6, ALogP 5.7, HBA 5, HBD 0, PSA 64.85, QED 0.45
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4Cl)n3C)(CC1)CC2
InChIKey: UEVJSVSXEAWSIN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 421.99, ALogP 4.55, HBA 5, HBD 0, PSA 64.85, QED 0.69
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4cccc(Cl)c4)n3C)(CC1)CC2
InChIKey: FDUGOQBNTQPANC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 421.99, ALogP 4.55, HBA 5, HBD 0, PSA 64.85, QED 0.69
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccc(Cl)cc4)n3C)(CC1)CC2
InChIKey: ADLLAELRQCIVNK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 421.99, ALogP 4.55, HBA 5, HBD 0, PSA 64.85, QED 0.69
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccc(O)cc4Cl)n3C)(CC1)CC2
InChIKey: DKVFLOAIDJATMS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 437.99, ALogP 4.26, HBA 6, HBD 1, PSA 85.08, QED 0.73
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4Br)n3C)(CC1)CC2
InChIKey: VRYRRYFFSYUFNW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 466.45, ALogP 4.66, HBA 5, HBD 0, PSA 64.85, QED 0.62
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4C)n3C)(CC1)CC2
InChIKey: BRPRVVJRJMNSBE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 401.58, ALogP 4.21, HBA 5, HBD 0, PSA 64.85, QED 0.73
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4F)n3C)(CC1)CC2
InChIKey: LOLPZHHJXGSPLZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 405.54, ALogP 4.04, HBA 5, HBD 0, PSA 64.85, QED 0.73
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c(C3CCCNC3)c[nH]c12
InChIKey: WEDULMQJBAQTCR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-FMS
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.41, ALogP 3.4, HBA 2, HBD 3, PSA 70.91, QED 0.69
Compound (SMILES): CCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1
InChIKey: ZJPQAWUONSYBKW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta in human PBMC assessed as TNF-alpha-induced Nuclear factor-kappa-B nuclear translocation
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.55, ALogP 3.85, HBA 3, HBD 2, PSA 96.26, QED 0.63
Compound (SMILES): CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1
InChIKey: UCPWBEUDVDWSCD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta in human CD14-positive monocytes assessed as reduction in LPS-stimulated TNFalpha secretion preincubated for 30 mins followed by LPS stimulation and measured after 24 hrs by Alpha screen assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 411.53, ALogP 3.46, HBA 3, HBD 2, PSA 96.26, QED 0.67
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC#N)CC2)c1
InChIKey: PRAXUIQVVJSJMP-XDSPJLLDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 734.76, ALogP 8.3, HBA 7, HBD 1, PSA 93.05, QED 0.13
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCOC)c1
InChIKey: XFJSBMXXKPHIIX-NOCHOARKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 699.72, ALogP 7.25, HBA 7, HBD 1, PSA 78.49, QED 0.14
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCN(C)C)c1
InChIKey: GLYFGYIXZOBFGF-GPOMZPHUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 712.76, ALogP 7.16, HBA 7, HBD 1, PSA 72.5, QED 0.14
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCCNS(C)(=O)=O)c1
InChIKey: TYDNACGHSINKSF-GPOMZPHUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 776.82, ALogP 6.54, HBA 8, HBD 2, PSA 115.43, QED 0.12
Compound (SMILES): CCNC(=O)NCCCOc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: QSMZHNDKHVVMTF-XDSPJLLDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 769.81, ALogP 7.31, HBA 7, HBD 3, PSA 110.39, QED 0.1
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC(C)(C)O)c1
InChIKey: VHSIEYYFBUUDJV-NOCHOARKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 713.74, ALogP 7.37, HBA 7, HBD 2, PSA 89.49, QED 0.14
Compound (SMILES): CCOC(=O)[C@H]1C[C@@H]1COc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: QDNROJXIPJKYJU-CEBSZYIUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 767.79, ALogP 7.8, HBA 8, HBD 1, PSA 95.56, QED 0.1
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OC[C@H]2C[C@@H]2C(=O)O)c1
InChIKey: CGKWKTZGGPMTQN-AQZQMVTRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 739.74, ALogP 7.32, HBA 7, HBD 2, PSA 106.56, QED 0.13
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC(=O)O)CC2)c1
InChIKey: ZPWZLFQVLHYFSM-GPOMZPHUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 753.76, ALogP 7.86, HBA 7, HBD 2, PSA 106.56, QED 0.12
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC(C)(C)C(=O)O)c1
InChIKey: KVNPGGYBLPCJSE-NOCHOARKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 741.75, ALogP 7.71, HBA 7, HBD 2, PSA 106.56, QED 0.13
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCC(C)(C)C(=O)O)c1
InChIKey: MVXIVGJQLGJBTD-GPOMZPHUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 755.78, ALogP 8.1, HBA 7, HBD 2, PSA 106.56, QED 0.12
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCCC(C)(C)C(=O)O)c1
InChIKey: NASKVDWGYKOGBO-XDSPJLLDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 769.81, ALogP 8.49, HBA 7, HBD 2, PSA 106.56, QED 0.11
Compound (SMILES): CCC(CC)(CCOc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1)C(=O)O
InChIKey: CGMNUBKHKAKYOW-AARKOHAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 783.83, ALogP 8.88, HBA 7, HBD 2, PSA 106.56, QED 0.1
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCC2(C(=O)O)CCCC2)c1
InChIKey: ZDTOKBCZSLOGNR-AARKOHAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 781.82, ALogP 8.64, HBA 7, HBD 2, PSA 106.56, QED 0.12
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC[C@](C)(OC)C(=O)O)c1
InChIKey: QAIDCNOXZMESAW-JMUKJWEXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 771.78, ALogP 7.48, HBA 8, HBD 2, PSA 115.79, QED 0.11
Compound (SMILES): Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2)cn1
InChIKey: HGQHCYUSXPTRID-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of c-Jun
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 453.51, ALogP 3.19, HBA 10, HBD 1, PSA 98.81, QED 0.43
Compound (SMILES): c1cc(-n2cnc(N3CCOCC3)n2)ccc1Nc1ncc2ccc(-c3cn[nH]c3)cc2n1
InChIKey: GMOGCDFLNRXOJV-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of c-Jun
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 439.48, ALogP 3.18, HBA 9, HBD 2, PSA 109.67, QED 0.43
Compound (SMILES): Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(-c6ccccn6)n5)cc4)nc3c2)cn1
InChIKey: XQHYPIHJXWTXPZ-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of c-Jun
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 445.49, ALogP 4.42, HBA 9, HBD 1, PSA 99.23, QED 0.42
Compound (SMILES): Cc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc23)cn1
InChIKey: YLCVJWYVKHOSRE-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of c-Jun
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.53, ALogP 4.16, HBA 9, HBD 1, PSA 93.88, QED 0.41
Compound (SMILES): Cn1cc(-c2cccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc23)cn1
InChIKey: MMCVYWQYORICCQ-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of c-Jun
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 453.51, ALogP 3.19, HBA 10, HBD 1, PSA 98.81, QED 0.43
Compound (SMILES): COc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc23)cc1F
InChIKey: OOOZOACKEXWXQJ-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of c-Jun
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 497.53, ALogP 4.61, HBA 9, HBD 1, PSA 90.22, QED 0.36
Compound (SMILES): c1cc(-c2nccs2)c2nc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)ncc2c1
InChIKey: RQUGSKZRACGFFU-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of c-Jun
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 456.54, ALogP 3.91, HBA 10, HBD 1, PSA 93.88, QED 0.43
Compound (SMILES): c1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc23)cc1
InChIKey: BILUVSXSPJVCMC-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of c-Jun
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 449.52, ALogP 4.46, HBA 8, HBD 1, PSA 80.99, QED 0.42
Compound (SMILES): Cc1ncn(-c2ccc(Nc3ncc4cccc(-c5nccs5)c4n3)cc2)n1
InChIKey: BMPQHQFIJBXIOA-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of c-Jun
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.46, ALogP 4.39, HBA 8, HBD 1, PSA 81.41, QED 0.49
Compound (SMILES): CCCN(CC(C)C)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: WQCPRDLCQLSJEB-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 312.46, ALogP 4.21, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CN(C)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: POFUCJDEJGFAAC-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 242.32, ALogP 2.4, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CCCN(CC(C)C)[C@@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: MWJQJAAIZHSGLU-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 284.45, ALogP 4.39, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(CC2CN=C3c4ccccc4N=C(SC)N32)CC1
InChIKey: DVYBIZHLZSDANU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound is evaluated for binding affinity towards Sigma receptor using [3H]pentazocine in guinea pig brain
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 421.57, ALogP 3.31, HBA 7, HBD 0, PSA 43.67, QED 0.76
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)N=C(C2CCCCC2)c2ccccc21
InChIKey: BGQKMAPKUALMFZ-XIFFEERXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Compound was tested for inhibition against rat Bradykinin receptor B1 using FLIPR assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 584.81, ALogP 6.42, HBA 5, HBD 2, PSA 80.28, QED 0.39
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)N=C(CCc2ccccc2)c2ccccc21
InChIKey: WIYQBPUJBIMONN-DHUJRADRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Compound was tested for inhibition against rat Bradykinin receptor B1 using FLIPR assay
Measurement: IC50 = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 606.82, ALogP 6.47, HBA 5, HBD 2, PSA 80.28, QED 0.29
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)N=C(c2ccc(C)cc2)c2ccccc21
InChIKey: ZOTHFGCMZWDGAH-UMSFTDKQSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Compound was tested for inhibition against rat Bradykinin receptor B1 using FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 592.79, ALogP 6.19, HBA 5, HBD 2, PSA 80.28, QED 0.34
Compound (SMILES): C1=C(CN2CCOCC2)COc2c1cccc2OC[C@H]1CNCCO1.CS(=O)(=O)O
InChIKey: JDFGAOJLDPTWBF-UNTBIKODSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity against 5-hydroxytryptamine 7 receptor using from CHO cell membranes [3H]5-HT as the radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 1.16, HBA 6, HBD 1, PSA 52.19, QED 0.86
Compound (SMILES): CCN(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIKey: GJZWWIMXGJBWFD-HAEFCHRDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 320.26, ALogP 5.52, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN(Cc1ccccc1)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIKey: COGUASSENRQBTI-KMIIZFTKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity against norepinephrine cloned human transporter using 40-80 pM [125I]RTI
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.33, ALogP 6.7, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1.Cl
InChIKey: NGIKZWFLDYXFHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 459.95, ALogP 4.19, HBA 7, HBD 1, PSA 62.75, QED 0.51
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC/C=C/CN1CCCC1.Cl
InChIKey: GLWMVLJYJDOISA-FXRZFVDSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 442.92, ALogP 5.21, HBA 6, HBD 1, PSA 59.51, QED 0.48
Compound (SMILES): COc1ccc2c3c1OC1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.O=C(O)/C=C/C(=O)O
InChIKey: SBJYMZFLZDJYDG-SOVXRMODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to inhibit binding of [3H]DAMGO to mu opioid receptor
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 428.53, ALogP 3.88, HBA 4, HBD 2, PSA 57.72, QED 0.66
Compound (SMILES): COc1ccc(/C=C2/SC(=Nc3ccccc3)NC2=O)cc1
InChIKey: GIIJJSVNYMYHHB-RVDMUPIBSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.38, ALogP 3.59, HBA 4, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc(OC)c1OC
InChIKey: FHDPQTHZTKXVCW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.44, ALogP 4.54, HBA 8, HBD 2, PSA 90.42, QED 0.46
Compound (SMILES): c1ccc2ncc(Nc3ccnc(Nc4ccc(OCCCN5CCCCC5)cc4)n3)cc2c1
InChIKey: FXDWNCFVVOSWKM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 454.58, ALogP 5.77, HBA 7, HBD 2, PSA 75.2, QED 0.31
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1
InChIKey: IHXFHHOZRJEQBX-JYFHCDHNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 509.05, ALogP 5.05, HBA 5, HBD 1, PSA 60.03, QED 0.41
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cccc(C(N)=O)c3)nc3ccccc32)n1
InChIKey: FZSPKQZLGNEFOS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 360.38, ALogP 1.94, HBA 8, HBD 3, PSA 137.63, QED 0.51
Compound (SMILES): CNC(=O)Nc1ccc(Nc2nc3ccccc3n2-c2nc(C)nc(N)n2)cc1
InChIKey: LYZVYVLSMGRTPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 389.42, ALogP 2.6, HBA 8, HBD 4, PSA 135.67, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc3ccccc3n2-c2nc(C)nc(N)n2)cc1
InChIKey: XOVOMIOHGLZGJN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 374.41, ALogP 2.8, HBA 8, HBD 3, PSA 123.64, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc3ccccc3n2-c2nc(C)nc(N)n2)c1
InChIKey: BZADPNSXDHLYCT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 374.41, ALogP 2.8, HBA 8, HBD 3, PSA 123.64, QED 0.5
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccc4cc[nH]c4c3)nc3ccccc32)n1
InChIKey: BFUAMEMDRSZWDZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.39, ALogP 3.33, HBA 7, HBD 3, PSA 110.33, QED 0.46
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccc4cn[nH]c4c3)nc3ccccc32)n1
InChIKey: GOVRODSIEWESJN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 357.38, ALogP 2.72, HBA 8, HBD 3, PSA 123.22, QED 0.45
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccn(C)n3)nc3ccccc32)n1
InChIKey: YGMCOBDMWUYNPQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 321.35, ALogP 1.58, HBA 9, HBD 2, PSA 112.36, QED 0.59
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccn(C(F)F)n3)nc3ccccc32)n1
InChIKey: BWVQDRRLGFHKGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.33, ALogP 2.44, HBA 9, HBD 2, PSA 112.36, QED 0.58
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccon3)nc3ccccc32)n1
InChIKey: RYMLCKLNKBGUNK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 308.31, ALogP 1.83, HBA 9, HBD 2, PSA 120.57, QED 0.59
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3n[nH]c4ccccc34)nc3ccccc32)n1
InChIKey: FYQVTANPXKLEIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 357.38, ALogP 2.72, HBA 8, HBD 3, PSA 123.22, QED 0.45
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cn[nH]c3)nc3ccccc32)n1
InChIKey: BZELSFNDGGUXOC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 307.32, ALogP 1.57, HBA 8, HBD 3, PSA 123.22, QED 0.52
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccnn3C)nc3ccccc32)n1
InChIKey: GFRZOOOOSJLVAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 321.35, ALogP 1.58, HBA 9, HBD 2, PSA 112.36, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(Nc2nc3ccccc3n2-c2nc(C)nc(N)n2)o1
InChIKey: LKZTUGNQRBBSGT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 364.37, ALogP 1.8, HBA 9, HBD 3, PSA 136.78, QED 0.5
Compound (SMILES): Cc1nc(N)nc(-n2c(NC3CCOCC3)nc3ccccc32)n1
InChIKey: RYLZKJJWQWEHSZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 325.38, ALogP 1.69, HBA 8, HBD 2, PSA 103.77, QED 0.75
Compound (SMILES): CNc1nc(C)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1
InChIKey: QVKFMCDAOONIMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 321.35, ALogP 2.03, HBA 8, HBD 3, PSA 109.23, QED 0.53
Compound (SMILES): Cc1nc(NCC#N)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1
InChIKey: XPLCDRVACNNQQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 346.36, ALogP 1.92, HBA 9, HBD 3, PSA 133.02, QED 0.47
Compound (SMILES): Cc1nc(NCCC#N)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1
InChIKey: XOMIZGULIHREBM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 360.39, ALogP 2.31, HBA 9, HBD 3, PSA 133.02, QED 0.45
Compound (SMILES): C#CCNc1nc(C)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1
InChIKey: SSYRSGUUTKCTEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 345.37, ALogP 2.03, HBA 8, HBD 3, PSA 109.23, QED 0.47
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cc[nH]n3)nc3cc(F)c(F)cc32)n1
InChIKey: UYGNWAJINJYMSD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.3, ALogP 1.85, HBA 8, HBD 3, PSA 123.22, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1
InChIKey: XDXNXAQKAHUCSV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 362.43, ALogP 3.05, HBA 4, HBD 1, PSA 61.46, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nn2C)CC1
InChIKey: SIYPEYKSXSWWFT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 410.91, ALogP 3.71, HBA 5, HBD 0, PSA 50.6, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(C)n2)CC1
InChIKey: SFBJQTXZKXTYKE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.91, ALogP 3.71, HBA 5, HBD 0, PSA 50.6, QED 0.66
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: GXZNBYLIQYWZLV-BKMJKUGQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 509.05, ALogP 5.65, HBA 5, HBD 1, PSA 60.03, QED 0.38
Compound (SMILES): Cc1cc(S(=O)(=O)N(CCC(C)C)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIKey: NKKHDYJGPIYHBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Partial agonist activity at human PPARdelta expressed in african green monkey CV1 cells transfected with Gal4 assessed as beta-galactosidase activity by transactivation assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 535.58, ALogP 6.39, HBA 4, HBD 1, PSA 83.91, QED 0.33
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: FMXAKYUKNGWYKW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Partial agonist activity at human PPARdelta expressed in african green monkey CV1 cells transfected with Gal4 assessed as beta-galactosidase activity by transactivation assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 530.09, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.31