lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)C
InChIKey: YCFLEMHGWPQDSP-VIFPVBQESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3/JAK1 in human whole blood expressing CD13 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 286.38, ALogP 3, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)O
InChIKey: ODYYFDDUIDLRBK-QMMMGPOBSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3/JAK1 in human whole blood expressing CD13 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.35, ALogP 1.72, HBA 4, HBD 3, PSA 90.9, QED 0.8
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)O
InChIKey: ODYYFDDUIDLRBK-MRVPVSSYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 99.7 nM (pChEMBL 7)
Descriptors: MW 288.35, ALogP 1.72, HBA 4, HBD 3, PSA 90.9, QED 0.8
Compound (SMILES): C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)C#N
InChIKey: KWQZARKJYBFQDG-VIFPVBQESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3/JAK1 in human whole blood expressing CD13 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 297.36, ALogP 2.5, HBA 4, HBD 2, PSA 94.46, QED 0.91
Compound (SMILES): C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C1CCCCC1
InChIKey: RAMKRKRPBSBNMP-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 1102.5 nM (pChEMBL 5.960000038146973)
Descriptors: MW 312.42, ALogP 3.53, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N(C)C
InChIKey: UCYRVSPHWUSSEB-MRVPVSSYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 636.6 nM (pChEMBL 6.199999809265137)
Descriptors: MW 301.35, ALogP 1.04, HBA 4, HBD 2, PSA 90.98, QED 0.88
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCCCC1
InChIKey: STEKXUJMQOKLQV-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 341.42, ALogP 1.97, HBA 4, HBD 2, PSA 90.98, QED 0.89
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCCC1
InChIKey: RSRZWOGIABCIFQ-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 430.5 nM (pChEMBL 6.369999885559082)
Descriptors: MW 327.39, ALogP 1.58, HBA 4, HBD 2, PSA 90.98, QED 0.89
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCC1
InChIKey: QDCKKDJBUXQBNC-SECBINFHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 870.7 nM (pChEMBL 6.059999942779541)
Descriptors: MW 313.36, ALogP 1.19, HBA 4, HBD 2, PSA 90.98, QED 0.89
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCC(C#N)C1
InChIKey: CAQNSLRCRMSKBV-NFJWQWPMSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3/JAK1 in human whole blood expressing CD13 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.4, ALogP 1.33, HBA 5, HBD 2, PSA 114.77, QED 0.86
Compound (SMILES): CC1CCN(C(=O)[C@@H](C)NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C1
InChIKey: GYUYXDVWIXPSBG-RRKGBCIJSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 341.42, ALogP 1.82, HBA 4, HBD 2, PSA 90.98, QED 0.89
Compound (SMILES): CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ccnn4C)cc23)CC1
InChIKey: WRURBHLNYRDTFF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells after 30 mins by scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 388.49, ALogP 4.98, HBA 4, HBD 0, PSA 25.99, QED 0.49
Compound (SMILES): CN1CCC(c2cn(-c3ccncc3)c3ccc(-c4ccnn4C)cc23)CC1
InChIKey: MBFSQZAMVIHRPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells after 30 mins by scintillation counting analysis
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 371.49, ALogP 4.24, HBA 5, HBD 0, PSA 38.88, QED 0.54
Compound (SMILES): CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cnn(C)c4)cc23)CC1
InChIKey: BVLYMIHOEUYZBL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells after 30 mins by scintillation counting analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 388.49, ALogP 4.98, HBA 4, HBD 0, PSA 25.99, QED 0.49
Compound (SMILES): CN1CCC(c2cn(-c3ccncc3)c3ccc(-c4cnn(C)c4)cc23)CC1
InChIKey: XMBPANCBBSXJPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells after 30 mins by scintillation counting analysis
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 371.49, ALogP 4.24, HBA 5, HBD 0, PSA 38.88, QED 0.54
Compound (SMILES): CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ccncc4)cc23)CC1
InChIKey: OPAXWXXUTHBWEX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells after 30 mins by scintillation counting analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 385.49, ALogP 5.64, HBA 3, HBD 0, PSA 21.06, QED 0.45
Compound (SMILES): CN1CCC(c2cn(-c3ccncc3)c3ccc(-c4ccncc4)cc23)CC1
InChIKey: IRZPPSVFNZCDTA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells after 30 mins by scintillation counting analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 368.48, ALogP 4.9, HBA 4, HBD 0, PSA 33.95, QED 0.52
Compound (SMILES): CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cccnc4)cc23)CC1
InChIKey: PBWACSBTKWIXDQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells after 30 mins by scintillation counting analysis
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 385.49, ALogP 5.64, HBA 3, HBD 0, PSA 21.06, QED 0.45
Compound (SMILES): CN1CCC(c2cn(-c3ccncc3)c3ccc(-c4cccnc4)cc23)CC1
InChIKey: VECJPOGHJKAQGZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells after 30 mins by scintillation counting analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 368.48, ALogP 4.9, HBA 4, HBD 0, PSA 33.95, QED 0.52
Compound (SMILES): CN1CCC(c2cn(-c3ccncc3)c3ccc(-c4cncnc4)cc23)CC1
InChIKey: OMRFHGXPJWNBFO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells after 30 mins by scintillation counting analysis
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 369.47, ALogP 4.29, HBA 5, HBD 0, PSA 46.84, QED 0.54
Compound (SMILES): CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4nnn(C)n4)cc23)CC1
InChIKey: LSOSTOVOMJGNDT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells after 30 mins by scintillation counting analysis
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 390.47, ALogP 3.77, HBA 6, HBD 0, PSA 51.77, QED 0.53
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc(Cc4ccccc4)cc3)c3c(N)nccn32)C1
InChIKey: ZSKAHJMMVVSPKI-DQMBHMMVSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by cellular mechanistic assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 384.48, ALogP 4.2, HBA 5, HBD 2, PSA 76.44, QED 0.55
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc(C(F)(F)c4ccccc4)cc3)c3c(N)nccn32)C1
InChIKey: QXYZHRYXSNHAFM-PAVFIEEWSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by cellular mechanistic assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 420.46, ALogP 4.75, HBA 5, HBD 2, PSA 76.44, QED 0.5
Compound (SMILES): CC(O)(c1ccccc1)c1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)cc1
InChIKey: MUKLAWDKMYGQSN-SYCAWANVSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by cellular mechanistic assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 414.51, ALogP 3.86, HBA 6, HBD 3, PSA 96.67, QED 0.47
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc(Oc4ccccc4)c(F)c3F)c3c(N)nccn32)C1
InChIKey: FWPDHEGEIREWNE-VIUNLEPASA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by cellular mechanistic assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 422.44, ALogP 4.68, HBA 6, HBD 2, PSA 85.67, QED 0.5
Compound (SMILES): COc1cc(Oc2ccccc2)ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12
InChIKey: PILAMBNAJPBLFA-RWXRFDSASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 416.48, ALogP 4.41, HBA 7, HBD 2, PSA 94.9, QED 0.5
Compound (SMILES): CC(=O)Nc1cc(-c2nc(C3CCC3)n3ccnc(N)c23)ccc1Oc1ccccc1
InChIKey: JLFUKRVOPOHPCN-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 5, HBA 6, HBD 2, PSA 94.54, QED 0.48
Compound (SMILES): NC(=O)c1cc(-c2nc(C3CCC3)n3ccnc(N)c23)ccc1Oc1ccccc1
InChIKey: SZWYMJSQPFIVQS-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 4.14, HBA 6, HBD 2, PSA 108.53, QED 0.52
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccn(Cc4ccccc4)c(=O)c3)c12
InChIKey: AFDWMMLYVZCOBN-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 3.46, HBA 6, HBD 1, PSA 78.21, QED 0.6
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(Oc4ccccc4)cc3F)c12
InChIKey: LLRBJGIWBASCTG-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 374.42, ALogP 5.18, HBA 5, HBD 1, PSA 65.44, QED 0.53
Compound (SMILES): Cc1cc(Oc2ccccc2)ccc1-c1nc(C2CCC2)n2ccnc(N)c12
InChIKey: ZVMCUUWFJNJCDC-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 370.46, ALogP 5.35, HBA 5, HBD 1, PSA 65.44, QED 0.53
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(Oc4ccccc4)cc3Cl)c12
InChIKey: SHTVNZDBRIQDGG-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 390.87, ALogP 5.69, HBA 5, HBD 1, PSA 65.44, QED 0.49
Compound (SMILES): COc1cc(Oc2ccccc2)ccc1-c1nc(C2CCC2)n2ccnc(N)c12
InChIKey: FPEJYNYSZLRMTD-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 386.46, ALogP 5.05, HBA 6, HBD 1, PSA 74.67, QED 0.52
Compound (SMILES): CCOc1cc(Oc2ccccc2)ccc1-c1nc(C2CCC2)n2ccnc(N)c12
InChIKey: YJFULYLPRJBTTN-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 400.48, ALogP 5.44, HBA 6, HBD 1, PSA 74.67, QED 0.47
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(Sc4ccccc4)cc3)c12
InChIKey: FWGAUDYBFHIQQP-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 372.5, ALogP 5.4, HBA 5, HBD 1, PSA 56.21, QED 0.52
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(Nc4ccccc4)cc3)c12
InChIKey: STRYLXHWGOTTGH-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 355.45, ALogP 4.99, HBA 5, HBD 2, PSA 68.24, QED 0.54
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(Cc4ccccc4)cc3)c12
InChIKey: KNIYAXLISPGCDY-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 354.46, ALogP 4.84, HBA 4, HBD 1, PSA 56.21, QED 0.57
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(C(=O)c4ccccc4)cc3)c12
InChIKey: DHHWJYACGIPGPI-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 368.44, ALogP 4.48, HBA 5, HBD 1, PSA 73.28, QED 0.54
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(C(O)c4ccccc4)cc3)c12
InChIKey: MHAAGGKKTADGMH-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 370.46, ALogP 4.33, HBA 5, HBD 2, PSA 76.44, QED 0.56
Compound (SMILES): CC(O)(c1ccccc1)c1ccc(-c2nc(C3CCC3)n3ccnc(N)c23)cc1
InChIKey: XWOIODNHNDODBG-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 384.48, ALogP 4.5, HBA 5, HBD 2, PSA 76.44, QED 0.54
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc4c(c3)ncn4-c3ccccc3)c12
InChIKey: XJHVNKGTPXCKPK-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 380.46, ALogP 4.58, HBA 6, HBD 1, PSA 74.03, QED 0.5
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(-c4csc5ccccc45)cc3)c12
InChIKey: LYGBXVIWUZAEMI-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 396.52, ALogP 6.13, HBA 5, HBD 1, PSA 56.21, QED 0.4
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn32)C1
InChIKey: HSWGURQVLUMRPB-PAVFIEEWSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 386.46, ALogP 4.4, HBA 6, HBD 2, PSA 85.67, QED 0.54
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc(C(=O)c4ccccc4)c(F)c3)c3c(N)nccn32)C1
InChIKey: MUNBTKWJRGKPKZ-ONEIWYMKSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by cellular mechanistic assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.46, ALogP 3.98, HBA 6, HBD 2, PSA 93.51, QED 0.49
Compound (SMILES): COc1cc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)ccc1C(=O)c1ccccc1
InChIKey: RJJHSJYURZSXQW-CKQQTVSASA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by cellular mechanistic assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 428.49, ALogP 3.85, HBA 7, HBD 2, PSA 102.74, QED 0.47
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc(C(=O)c4ccccc4)cc3F)c3c(N)nccn32)C1
InChIKey: SZXPNKVJYHCENL-ONEIWYMKSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by cellular mechanistic assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 416.46, ALogP 3.98, HBA 6, HBD 2, PSA 93.51, QED 0.49
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(Oc4ccccc4F)cc3)c12
InChIKey: KDHIGBRXWJKTJH-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 374.42, ALogP 5.18, HBA 5, HBD 1, PSA 65.44, QED 0.53
Compound (SMILES): Cc1ccccc1Oc1ccc(-c2nc(C3CCC3)n3ccnc(N)c23)cc1
InChIKey: HXCCXBPCKDPFLQ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 370.46, ALogP 5.35, HBA 5, HBD 1, PSA 65.44, QED 0.53
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(Oc4ccccc4Cl)cc3)c12
InChIKey: BNPUFWWBTYQLOB-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 390.87, ALogP 5.69, HBA 5, HBD 1, PSA 65.44, QED 0.49
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(Oc4cccc(F)c4)cc3)c12
InChIKey: CUUZHUYOVMLMER-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 374.42, ALogP 5.18, HBA 5, HBD 1, PSA 65.44, QED 0.53
Compound (SMILES): Cc1cccc(Oc2ccc(-c3nc(C4CCC4)n4ccnc(N)c34)cc2)c1
InChIKey: CELURADMDMYMSS-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 370.46, ALogP 5.35, HBA 5, HBD 1, PSA 65.44, QED 0.53
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(Oc4cccc(Cl)c4)cc3)c12
InChIKey: LQCHTDOCXBQPTB-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 390.87, ALogP 5.69, HBA 5, HBD 1, PSA 65.44, QED 0.49
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(Oc4ccc(F)cc4)cc3)c12
InChIKey: DIMHSECFRRJZML-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 374.42, ALogP 5.18, HBA 5, HBD 1, PSA 65.44, QED 0.53
Compound (SMILES): Cc1ccc(Oc2ccc(-c3nc(C4CCC4)n4ccnc(N)c34)cc2)cc1
InChIKey: JBCMMHOLMWQWMP-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 370.46, ALogP 5.35, HBA 5, HBD 1, PSA 65.44, QED 0.53
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)c12
InChIKey: YSQFRTPYAHBUCF-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 390.87, ALogP 5.69, HBA 5, HBD 1, PSA 65.44, QED 0.49
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(Oc4ccccn4)cc3)c12
InChIKey: NDZNEEBAQROMPI-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 357.42, ALogP 4.43, HBA 6, HBD 1, PSA 78.33, QED 0.58
Compound (SMILES): COc1cc(-c2nc(C3CCC3)n3ccnc(N)c23)ccc1Oc1ccccc1
InChIKey: CKJFWBZHOQOQDD-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 386.46, ALogP 5.05, HBA 6, HBD 1, PSA 74.67, QED 0.52
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(Oc4ccccc4)c(F)c3)c12
InChIKey: NYZYXHOIZDRDCM-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 374.42, ALogP 5.18, HBA 5, HBD 1, PSA 65.44, QED 0.53
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(Oc4ccccc4)c(Cl)c3)c12
InChIKey: SVRCOFYSJHIYCU-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 390.87, ALogP 5.69, HBA 5, HBD 1, PSA 65.44, QED 0.49
Compound (SMILES): Cc1cc(-c2nc(C3CCC3)n3ccnc(N)c23)ccc1Oc1ccccc1
InChIKey: AACNTOLCQZSBRY-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.46, ALogP 5.35, HBA 5, HBD 1, PSA 65.44, QED 0.53
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)[C@@H](O)C[C@H]1O
InChIKey: PDUMXLDHHDXHSL-LTFXUEETSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Agonist activity at FP receptor in mouse 3T3 fibroblast cells assessed as intracellular calcium mobilization by FLIPR
Measurement: EC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 536.74, ALogP 2.96, HBA 6, HBD 5, PSA 149.95, QED 0.16
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)N(CC)[C@H]2CN(CCCOC)S(=O)(=O)C3SC(S(N)(=O)=O)=CC32)[C@@H](O)C[C@H]1O
InChIKey: PSMYZBYTIIQVMC-LNEVYKPISA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Agonist activity at FP receptor in mouse 3T3 fibroblast cells assessed as intracellular calcium mobilization by FLIPR
Measurement: EC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 722.01, ALogP 2.68, HBA 10, HBD 4, PSA 187.77, QED 0.11
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)[C@@H](O)C[C@H]1O
InChIKey: KOMAETSHFIDNRE-YNNPMVKQSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Agonist activity at FP receptor in mouse 3T3 fibroblast cells assessed as intracellular calcium mobilization by FLIPR
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 516.69, ALogP 2.1, HBA 9, HBD 5, PSA 175.73, QED 0.14
Compound (SMILES): CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CNCC(=O)Nc2nnc(S(N)(=O)=O)s2)[C@H](O)C[C@@H]1O
InChIKey: TVYKBRTWXNOVAK-ZWNCWWGMSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Agonist activity at FP receptor in mouse 3T3 fibroblast cells assessed as intracellular calcium mobilization by FLIPR
Measurement: EC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 519.65, ALogP 0.14, HBA 11, HBD 5, PSA 193.83, QED 0.1
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CNC[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]2O)s1
InChIKey: RGWNQSADZSXKAQ-GHXDRDLLSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Agonist activity at FP receptor in mouse 3T3 fibroblast cells assessed as intracellular calcium mobilization by FLIPR
Measurement: EC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.57, ALogP -0.73, HBA 10, HBD 6, PSA 204.83, QED 0.13
Compound (SMILES): CCN(C(=O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O)[C@H]1C[C@H](C)S(=O)(=O)C2SC(S(N)(=O)=O)=CC21
InChIKey: IDKBUHFLIMXMIP-FMSZLZMTSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Agonist activity at FP receptor in mouse 3T3 fibroblast cells assessed as intracellular calcium mobilization by FLIPR
Measurement: EC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 648.87, ALogP 2.21, HBA 10, HBD 3, PSA 181.37, QED 0.12
Compound (SMILES): CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(=O)Nc2nnc(S(N)(=O)=O)s2)[C@H](O)C[C@@H]1O
InChIKey: HLKKJESNHSMZGG-MVSJOMPVSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Agonist activity at FP receptor in mouse 3T3 fibroblast cells assessed as intracellular calcium mobilization by FLIPR
Measurement: EC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 502.62, ALogP 1.11, HBA 10, HBD 4, PSA 181.8, QED 0.11
Compound (SMILES): CCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: ZFMRDRXPXZUHDB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 = 6495 nM (pChEMBL 5.190000057220459)
Descriptors: MW 412.93, ALogP 3.18, HBA 5, HBD 3, PSA 99.93, QED 0.6
Compound (SMILES): NC1(C(=O)NC(c2ccc(Cl)cc2)C2CC2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: BMNSOVCKJXEHNM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 424.94, ALogP 3.18, HBA 5, HBD 3, PSA 99.93, QED 0.58
Compound (SMILES): NC1(C(=O)NC(c2ccccc2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: LEFZGZYEAILDKJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.97, ALogP 3.81, HBA 5, HBD 3, PSA 99.93, QED 0.42
Compound (SMILES): NC1(C(=O)NC(Cc2ccccc2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: QGYPCOPTJYNXJQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 475, ALogP 4.01, HBA 5, HBD 3, PSA 99.93, QED 0.39
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccccc1
InChIKey: YNLYLPHADLWJIV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 364.45, ALogP 2.13, HBA 5, HBD 3, PSA 99.93, QED 0.66
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(F)cc1
InChIKey: NYQLHIXUWWCSBD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 = 26957 nM (pChEMBL 4.570000171661377)
Descriptors: MW 382.44, ALogP 2.27, HBA 5, HBD 3, PSA 99.93, QED 0.64
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1cccnc1
InChIKey: YUZRIQNBQFPWRI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 365.44, ALogP 1.53, HBA 6, HBD 3, PSA 112.82, QED 0.65
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccccn1
InChIKey: ZBHPPMORCCNMSS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 365.44, ALogP 1.53, HBA 6, HBD 3, PSA 112.82, QED 0.65
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(S(C)(=O)=O)cc1
InChIKey: VEWPUFBIMQZXRG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 442.55, ALogP 1.54, HBA 7, HBD 3, PSA 134.07, QED 0.55
Compound (SMILES): COc1ccc(C(C)NC(=O)C2(N)CCN(c3ncnc4[nH]ccc34)CC2)cc1OC
InChIKey: IYQIOQXDNPZMSK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.51, ALogP 2.15, HBA 7, HBD 3, PSA 118.39, QED 0.55
Compound (SMILES): CN(C)CCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: VZOXJFOAJQVTTK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.99, ALogP 2.72, HBA 6, HBD 3, PSA 103.17, QED 0.51
Compound (SMILES): CN(C)CCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: RVLXAFFPKAXSFU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.02, ALogP 3.11, HBA 6, HBD 3, PSA 103.17, QED 0.47
Compound (SMILES): NC1(C(=O)NC(CCCN2CCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: PUOMPMDYBUMBMJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.06, ALogP 3.64, HBA 6, HBD 3, PSA 103.17, QED 0.44
Compound (SMILES): NC1(C(=O)NC(CCCN2CCOCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: BAVQTLJQZAGNJY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 = 74807 nM (pChEMBL 4.130000114440918)
Descriptors: MW 512.06, ALogP 2.88, HBA 7, HBD 3, PSA 112.4, QED 0.43
Compound (SMILES): NC1(C(=O)NC(CCCN2CCCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: YHWQEGXKPZBDKS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 510.09, ALogP 4.03, HBA 6, HBD 3, PSA 103.17, QED 0.42
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: RCUDMUZVZCVJCO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 398.9, ALogP 2.79, HBA 5, HBD 3, PSA 99.93, QED 0.63
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2O)CCN1
InChIKey: CDVWLKDMFLAJTO-MGPUTAFESA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC-theta in human PBMC cells assessed as inhibition of IL-2 after 24 hrs by bead-based FLISA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.46, ALogP 2.05, HBA 7, HBD 4, PSA 110.19, QED 0.53
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2C#N)CCN1
InChIKey: VCVVTOKATIJIQL-HRAATJIYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC-theta in human PBMC cells assessed as inhibition of IL-2 after 24 hrs by bead-based FLISA assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 409.47, ALogP 2.22, HBA 7, HBD 3, PSA 113.75, QED 0.61
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2CO)CCN1
InChIKey: ZWFTUJOJJZSCMP-HRAATJIYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC-theta in human PBMC cells assessed as inhibition of IL-2 after 24 hrs by bead-based FLISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 414.49, ALogP 1.84, HBA 7, HBD 4, PSA 110.19, QED 0.5
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2F)CCN1
InChIKey: SDEAUNNPTULCST-MGPUTAFESA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC-theta in human PBMC cells assessed as inhibition of IL-2 after 24 hrs by bead-based FLISA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.45, ALogP 2.48, HBA 6, HBD 3, PSA 89.96, QED 0.62
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2Cl)CCN1
InChIKey: HXWARSZQGAFXJM-MGPUTAFESA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKC zeta (unknown origin)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.9, ALogP 3, HBA 6, HBD 3, PSA 89.96, QED 0.6
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: MCQPMCDEXWCMDM-ZDUSSCGKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 354.43, ALogP 2.98, HBA 5, HBD 2, PSA 69.73, QED 0.75
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc34)n2)C[C@@H](C)N1
InChIKey: CZYUVYJLWVYZNM-KGLIPLIRSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 368.46, ALogP 3.37, HBA 5, HBD 2, PSA 69.73, QED 0.74
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc34)n2)C[C@H](C)N1
InChIKey: CZYUVYJLWVYZNM-KBPBESRZSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 368.46, ALogP 3.37, HBA 5, HBD 2, PSA 69.73, QED 0.74
Compound (SMILES): COC[C@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: BKSQEOBYZCJPLI-LLVKDONJSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 342.38, ALogP 1.58, HBA 6, HBD 2, PSA 78.96, QED 0.75
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: PDSONWYECZHBAE-MGPUTAFESA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC-theta in human PBMC cells assessed as inhibition of IL-2 after 24 hrs by bead-based FLISA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 384.46, ALogP 2.34, HBA 6, HBD 3, PSA 89.96, QED 0.64
Compound (SMILES): CC(C)[C@](C)(O)[C@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: PDSONWYECZHBAE-QRWLVFNGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 384.46, ALogP 2.34, HBA 6, HBD 3, PSA 89.96, QED 0.64
Compound (SMILES): CC(C)[C@](C)(O)[C@@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: PDSONWYECZHBAE-YWZLYKJASA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 384.46, ALogP 2.34, HBA 6, HBD 3, PSA 89.96, QED 0.64
Compound (SMILES): CC(C)[C@@](C)(O)[C@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: PDSONWYECZHBAE-FOIQADDNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 384.46, ALogP 2.34, HBA 6, HBD 3, PSA 89.96, QED 0.64
Compound (SMILES): COC(C)(C(C)C)C1CN(c2ccc(F)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: PXRPXQKBRGMQJJ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 398.49, ALogP 3, HBA 6, HBD 2, PSA 78.96, QED 0.69
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2ccc(Cl)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: DBENCPRFMOMLTO-MGPUTAFESA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC-theta in human PBMC cells assessed as inhibition of IL-2 after 24 hrs by bead-based FLISA assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 400.91, ALogP 2.86, HBA 6, HBD 3, PSA 89.96, QED 0.62
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2ccc(C(F)(F)F)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: XCOCBCMPDCQQRX-MGPUTAFESA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC-theta in human PBMC cells assessed as inhibition of IL-2 after 24 hrs by bead-based FLISA assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 434.47, ALogP 3.22, HBA 6, HBD 3, PSA 89.96, QED 0.58
Compound (SMILES): c1cc(-c2n[nH]c3ncccc23)nc(N2CCNCC2)c1
InChIKey: QQTVBLADGKPBRJ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) using RRRRRKGSFKRKA as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 280.33, ALogP 1.43, HBA 5, HBD 2, PSA 69.73, QED 0.74
Compound (SMILES): Fc1ccc(N2CCNCC2)nc1-c1n[nH]c2ncccc12
InChIKey: AFICENYJQYURCA-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) using RRRRRKGSFKRKA as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 298.32, ALogP 1.57, HBA 5, HBD 2, PSA 69.73, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: RMRAGHHDUPBIJZ-LLVKDONJSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 294.36, ALogP 1.82, HBA 5, HBD 2, PSA 69.73, QED 0.75
Compound (SMILES): CC[C@@H]1CN(c2cccc(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: GZRXZIIXJPGKRW-GFCCVEGCSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 308.39, ALogP 2.21, HBA 5, HBD 2, PSA 69.73, QED 0.78
Compound (SMILES): CC(C)[C@H]1CN(c2cccc(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: WVLMGPVSSPPHSJ-OAHLLOKOSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 322.42, ALogP 2.45, HBA 5, HBD 2, PSA 69.73, QED 0.78
Compound (SMILES): CC(C)C[C@@H]1CN(c2cccc(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: JKLDSNMMVPQIRH-CQSZACIVSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 336.44, ALogP 2.84, HBA 5, HBD 2, PSA 69.73, QED 0.77
Compound (SMILES): CC(C)C[C@H]1CN(c2cccc(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: JKLDSNMMVPQIRH-AWEZNQCLSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 336.44, ALogP 2.84, HBA 5, HBD 2, PSA 69.73, QED 0.77
Compound (SMILES): c1ccc([C@@H]2CN(c3cccc(-c4n[nH]c5ncccc45)n3)CCN2)cc1
InChIKey: FNLZNOBAYWDBFQ-SFHVURJKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 356.43, ALogP 3.17, HBA 5, HBD 2, PSA 69.73, QED 0.59
Compound (SMILES): CC(C)C[C@@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: MCQPMCDEXWCMDM-CYBMUJFWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.43, ALogP 2.98, HBA 5, HBD 2, PSA 69.73, QED 0.75
Compound (SMILES): Cc1ccsc1C(=CCCN(C)[C@@H]1CCCC[C@@H]1C(=O)O)c1sccc1C
InChIKey: WVEAQTILSGURKS-PKOBYXMFSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of [3H]GABA uptake at mouse GAT2 expressed in HEK293 cells after 3 mins by scintillation counting analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 403.61, ALogP 5.82, HBA 4, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C1C2C=CC(C2)C1C(=O)O)c1sccc1C
InChIKey: FEGGKQVAYBVKDT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 3 mins by scintillation counting analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.61, ALogP 5.46, HBA 4, HBD 1, PSA 40.54, QED 0.61
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C1CCC=C1C(=O)O)c1sccc1C
InChIKey: RWAUWEYWTXUUHT-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of [3H]GABA uptake at mouse GAT2 expressed in HEK293 cells after 3 mins by scintillation counting analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 387.57, ALogP 5.35, HBA 4, HBD 1, PSA 40.54, QED 0.7
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C1CCCC=C1C(=O)O)c1sccc1C
InChIKey: MTVVZKYZYJUBSB-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of [3H]GABA uptake at mouse GAT2 expressed in HEK293 cells after 3 mins by scintillation counting analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 401.6, ALogP 5.74, HBA 4, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CNC1CCCC=C1C(=O)O
InChIKey: AYAYCUDZZNXTLC-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of [3H]GABA uptake at GAT2 in mouse astrocytes after 3 mins by scintillation counting analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 155.2, ALogP 0.77, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): Cc1ccsc1C(=CCCN(C)[C@H]1CCCC[C@@H]1C(=O)O)c1sccc1C
InChIKey: WVEAQTILSGURKS-HKUYNNGSSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 62200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 403.61, ALogP 5.82, HBA 4, HBD 1, PSA 40.54, QED 0.63