lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc2c(C)c3oc(=O)c(CC(=O)Nc4ccc(C(=O)O)cc4)c(C)c3cc2c1C
InChIKey: BGVXWNIDNVVLJX-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 419.43, ALogP 4.65, HBA 5, HBD 2, PSA 109.75, QED 0.47
Compound (SMILES): Cc1oc2c(C)c3oc(=O)c(CCC(=O)Nc4ccc(C(=O)O)cc4)c(C)c3cc2c1C
InChIKey: YLJOTCDPNVRQFY-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 433.46, ALogP 5.04, HBA 5, HBD 2, PSA 109.75, QED 0.43
Compound (SMILES): Cc1c(CC(=O)NC(Cc2ccccc2)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIKey: JCZZIIDNGHHXFS-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 459.5, ALogP 4.08, HBA 5, HBD 2, PSA 109.75, QED 0.42
Compound (SMILES): Cc1c(CC(=O)Nc2cccc(C(=O)O)c2)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIKey: OSNWMBJOOQHQGB-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 431.44, ALogP 4.61, HBA 5, HBD 2, PSA 109.75, QED 0.46
Compound (SMILES): Cc1c(CC(=O)Nc2ccc(C(=O)O)cc2)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIKey: GWEYXJIVRBCQKT-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.44, ALogP 4.61, HBA 5, HBD 2, PSA 109.75, QED 0.46
Compound (SMILES): Cc1c(CCC(=O)NC(Cc2ccccc2)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIKey: NOAJKRBLYPWHLX-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 473.53, ALogP 4.47, HBA 5, HBD 2, PSA 109.75, QED 0.38
Compound (SMILES): Cc1c(CCC(=O)Nc2cccc(C(=O)O)c2)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIKey: LTTVGFZHAGJRQR-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 445.47, ALogP 5, HBA 5, HBD 2, PSA 109.75, QED 0.42
Compound (SMILES): Cc1c(CCC(=O)Nc2ccc(C(=O)O)cc2)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIKey: ZCCLOMJCXXPOHE-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.47, ALogP 5, HBA 5, HBD 2, PSA 109.75, QED 0.42
Compound (SMILES): Cc1c(CC(=O)Nc2cccc(C(=O)O)c2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4
InChIKey: QMXHUYXEENUNJO-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 445.47, ALogP 4.91, HBA 5, HBD 2, PSA 109.75, QED 0.43
Compound (SMILES): CN(C)CCCn1c2c(c3ccc(Br)cc3c1=O)C(=O)c1ccccc1-2
InChIKey: FOBXSBZQRHITTL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RXRE-luciferase reporter gene assay
Measurement: EC50 = 18440 nM (pChEMBL 4.730000019073486)
Descriptors: MW 411.3, ALogP 3.93, HBA 4, HBD 0, PSA 42.31, QED 0.51
Compound (SMILES): CNCCCn1c2c(c3ccc(Br)cc3c1=O)C(=O)c1ccccc1-2
InChIKey: GPSAPEUJBIKRMJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RXRE-luciferase reporter gene assay
Measurement: EC50 = 10720 nM (pChEMBL 4.96999979019165)
Descriptors: MW 397.27, ALogP 3.58, HBA 4, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): CN(C)C/C=C/C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: FXXJFJZPESCIJK-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR expressed in Sf9 cells using [gamma32P]-ATP after 10 mins by scintillation counting
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 558.99, ALogP 5.87, HBA 7, HBD 2, PSA 84.31, QED 0.24
Compound (SMILES): O=C(Nc1cccc(Oc2ccc(Nc3ncnc4ccn(CCOCCO)c34)cc2Cl)c1)NC1CCCCC1
InChIKey: WDGCQQKABPWBPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR expressed in Sf9 cells using [gamma32P]-ATP after 10 mins by scintillation counting
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 565.07, ALogP 6.08, HBA 8, HBD 4, PSA 122.56, QED 0.16
Compound (SMILES): Cc1nn2c(O)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: GYJYVOBJXXETSY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as reduction of AKT phosphorylation at Ser 473 in absence of serum
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 406.41, ALogP 3.5, HBA 6, HBD 1, PSA 62.89, QED 0.72
Compound (SMILES): Cc1nn2c(O)cc(N3CCOCC3)nc2c1Cc1cccc2ccccc12
InChIKey: CNJZWEISIUGWDE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as reduction of AKT phosphorylation at Ser 473 in presence of serum
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 374.44, ALogP 3.32, HBA 6, HBD 1, PSA 62.89, QED 0.6
Compound (SMILES): Cc1nn2c(O)cc(C3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: PAIQLYMIBJFUEX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as reduction of AKT phosphorylation at Ser 473 in presence of serum
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.42, ALogP 4.56, HBA 5, HBD 1, PSA 59.65, QED 0.69
Compound (SMILES): Cc1nn2c(O)cc(N3CCOCC3=O)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: PNJGSEHOZNJHSW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 420.39, ALogP 3.02, HBA 6, HBD 1, PSA 79.96, QED 0.7
Compound (SMILES): Cc1nn2c(O)cc(N3CCOC(C)C3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: VZSYJSAWWUGRMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.44, ALogP 3.89, HBA 6, HBD 1, PSA 62.89, QED 0.7
Compound (SMILES): Cc1c(Cc2cnn3c(O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: PIKZGRFUDYEWQW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as reduction of AKT phosphorylation at Ser 473 in absence of serum
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 392.38, ALogP 3.19, HBA 6, HBD 1, PSA 62.89, QED 0.74
Compound (SMILES): Cc1c(Cc2cnn3c(O)cc(-c4ccncc4)nc23)cccc1C(F)(F)F
InChIKey: SMLGFRBFJIQCQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as reduction of AKT phosphorylation at Ser 473 in absence of serum
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 384.36, ALogP 4.41, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): CCc1nn2c(O)cc(-c3ccncc3)nc2c1Cc1cccc(Cl)c1Cl
InChIKey: CIPIRSWYLQEXLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as reduction of AKT phosphorylation at Ser 473 in presence of serum
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.28, ALogP 4.96, HBA 5, HBD 1, PSA 63.31, QED 0.53
Compound (SMILES): CCc1nn2c(O)cc(C3CCOCC3)nc2c1Cc1cccc(Cl)c1Cl
InChIKey: UDEMXGUBEANNCX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.31, ALogP 4.79, HBA 5, HBD 1, PSA 59.65, QED 0.68
Compound (SMILES): Oc1cc(N2CCOCC2)nc2c(Cc3cccc(Cl)c3Cl)c(C(F)(F)F)nn12
InChIKey: FOOGAHCTIZBPQW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as reduction of AKT phosphorylation at Ser 473 in presence of serum
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.24, ALogP 4.19, HBA 6, HBD 1, PSA 62.89, QED 0.65
Compound (SMILES): Oc1cc(-c2ccncc2)nc2c(Cc3cccc(Cl)c3Cl)c(C(F)(F)F)nn12
InChIKey: XAZBBVIGUHFRNT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.22, ALogP 5.41, HBA 5, HBD 1, PSA 63.31, QED 0.46
Compound (SMILES): Oc1cc(C2CCOCC2)nc2c(Cc3cccc(Cl)c3Cl)c(C(F)(F)F)nn12
InChIKey: XRRVKXNLNMOJHB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 446.26, ALogP 5.25, HBA 5, HBD 1, PSA 59.65, QED 0.6
Compound (SMILES): COc1nn2c(O)cc(-c3ccncc3)nc2c1Cc1cccc(Cl)c1Cl
InChIKey: YSMSSJBFBPYZSK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as reduction of AKT phosphorylation at Ser 473 in absence of serum
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 401.25, ALogP 4.4, HBA 6, HBD 1, PSA 72.54, QED 0.55
Compound (SMILES): Nc1nn2c(O)cc(C3CCOCC3)nc2c1Cc1cccc(Cl)c1Cl
InChIKey: CSRHZFVAVRTASU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as reduction of AKT phosphorylation at Ser 473 in presence of serum
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.27, ALogP 3.81, HBA 6, HBD 2, PSA 85.67, QED 0.71
Compound (SMILES): COc1cc(N2CCOCC2)nc2c(Cc3cccc(C(F)(F)F)c3C)cnn12
InChIKey: OSIHFQILFOMCSE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.41, ALogP 3.49, HBA 6, HBD 0, PSA 51.89, QED 0.66
Compound (SMILES): Cc1c(Cc2cnn3c(Cl)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: DROXDHRFPNDVLL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.83, ALogP 4.14, HBA 5, HBD 0, PSA 42.66, QED 0.61
Compound (SMILES): Cc1nn2ccc(C3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: AQHVGCSFPGBOQG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.42, ALogP 4.85, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): Cc1nn2c(C(=O)O)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: WKIXYWMHCOJATQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as reduction of AKT phosphorylation at Ser 473 in presence of serum
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 434.42, ALogP 3.49, HBA 6, HBD 1, PSA 79.96, QED 0.68
Compound (SMILES): Cc1nn2c(C(N)=O)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: MPKBKADDZUNUKC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as reduction of AKT phosphorylation at Ser 473 in presence of serum
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 433.43, ALogP 2.89, HBA 6, HBD 1, PSA 85.75, QED 0.68
Compound (SMILES): Cc1nn2c(C#N)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: IBNHLBSWSSMZHR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 415.42, ALogP 3.66, HBA 6, HBD 0, PSA 66.45, QED 0.65
Compound (SMILES): Cc1nn2c(N)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: GROIZZBAISYQPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as reduction of AKT phosphorylation at Ser 473 in presence of serum
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.42, ALogP 3.37, HBA 6, HBD 1, PSA 68.68, QED 0.72
Compound (SMILES): CNc1cc(N2CCOCC2)nc2c(Cc3cccc(C(F)(F)F)c3C)c(C)nn12
InChIKey: HZDWRZJENARUGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 419.45, ALogP 3.83, HBA 6, HBD 1, PSA 54.69, QED 0.7
Compound (SMILES): Cc1nn2c(NO)cc(C3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: RGRGFOKXCYDEAE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 420.44, ALogP 4.65, HBA 6, HBD 2, PSA 71.68, QED 0.6
Compound (SMILES): Cc1nn2c(NCCO)cc(C3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: YLMHYWAUKMJLBJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.49, ALogP 4.25, HBA 6, HBD 2, PSA 71.68, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(N2CCOCC2)nc2c(Cc3cccc(C(F)(F)F)c3C)c(C)nn12
InChIKey: XUHURDPMQZDEOC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.46, ALogP 3.75, HBA 6, HBD 1, PSA 71.76, QED 0.66
Compound (SMILES): Cc1nn2c(NC(N)=O)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: VIEGYIWZNHQHQH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as reduction of AKT phosphorylation at Ser 473 in presence of serum
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 448.45, ALogP 3.28, HBA 6, HBD 2, PSA 97.78, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(N2CCCC2)nc1
InChIKey: ILBQNLXITFCWDX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FASN assessed as release of co-enzyme A
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 493.61, ALogP 5.13, HBA 5, HBD 1, PSA 89.33, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1C(=O)Nc1ccc(N2CCCC2)nc1
InChIKey: GIYSHHNGMCOGPI-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FASN assessed as release of co-enzyme A
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 493.61, ALogP 5.13, HBA 5, HBD 1, PSA 89.33, QED 0.53
Compound (SMILES): COCCN(C)c1cc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C)[nH]c2cn1
InChIKey: GGKBAEBXMLYHNN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FASN assessed as release of co-enzyme A
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 522.65, ALogP 5.22, HBA 6, HBD 1, PSA 98.14, QED 0.36
Compound (SMILES): Cc1cc(C)c(-c2nc3cc(N4CCCC4)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: RQFGSMJAYHTSOT-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of FASN in rat NMU cells assessed as reduction of de novo synthesis of palmitate
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 504.64, ALogP 5.73, HBA 5, HBD 1, PSA 88.91, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2cc(N3CCC3)ncc2[nH]1
InChIKey: ZQWHAXATAXETST-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FASN assessed as release of co-enzyme A
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 476.58, ALogP 5.03, HBA 5, HBD 1, PSA 88.91, QED 0.45
Compound (SMILES): Cc1cc(C)c(-c2nc3cc(S(C)(=O)=O)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: POKZTVXFAGESFV-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FASN assessed as release of co-enzyme A
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 513.62, ALogP 4.54, HBA 6, HBD 1, PSA 119.81, QED 0.43
Compound (SMILES): Cc1cc(C)c(-c2nc3cc(S(C)(=O)=O)cnc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: OCAQKOSEBQHVIO-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FASN assessed as release of co-enzyme A
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 513.62, ALogP 4.54, HBA 6, HBD 1, PSA 119.81, QED 0.43
Compound (SMILES): Cc1cc(C)c(-c2nc3nc(N4CCC4)ccc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: DJIVQMKWCXHKBI-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FASN assessed as release of co-enzyme A
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 490.61, ALogP 5.34, HBA 5, HBD 1, PSA 88.91, QED 0.42
Compound (SMILES): Cc1cc(C)c(-c2nc3ccnc(N4CCC4)c3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: HMWFGDOEQQBZFP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FASN assessed as release of co-enzyme A
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 490.61, ALogP 5.34, HBA 5, HBD 1, PSA 88.91, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2cc(N3CC(O)C3)ncc2[nH]1
InChIKey: QSWWKRBOCUUOTP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FASN assessed as release of co-enzyme A
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 492.58, ALogP 4.01, HBA 6, HBD 2, PSA 109.14, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2cc(N3CCN(C)CC3)ncc2[nH]1
InChIKey: FKIWVNDNCVARLD-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FASN assessed as release of co-enzyme A
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 519.65, ALogP 4.58, HBA 6, HBD 1, PSA 92.15, QED 0.42
Compound (SMILES): Cc1cc(C)c(-c2nc3cc(N4CCN(C)CC4)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: ZQALFTKLHBJFCJ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FASN assessed as release of co-enzyme A
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 533.68, ALogP 4.89, HBA 6, HBD 1, PSA 92.15, QED 0.4
Compound (SMILES): Cc1cc(C)c(-c2nc3cc(N4CCNCC4)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: XXSXHAXCDDVVBR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FASN assessed as release of co-enzyme A
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 519.65, ALogP 4.54, HBA 6, HBD 2, PSA 100.94, QED 0.41
Compound (SMILES): Cc1cc(C)c(-c2nc3cc(N4CCOCC4)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: NCSMVBYNOIDOIW-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 520.64, ALogP 4.97, HBA 6, HBD 1, PSA 98.14, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2cc(N3CCCC3)ncc2[nH]1
InChIKey: RUUONBUDIHHUFB-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FASN assessed as release of co-enzyme A
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 490.61, ALogP 5.43, HBA 5, HBD 1, PSA 88.91, QED 0.41
Compound (SMILES): N#Cc1ccc(C2CCN(C(=O)c3cccc(-c4nc5cc(N6CCCC6)ncc5[nH]4)c3)CC2)cc1
InChIKey: GUCACUBJEZUIJZ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FASN assessed as release of co-enzyme A
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 476.58, ALogP 5.12, HBA 5, HBD 1, PSA 88.91, QED 0.44
Compound (SMILES): Cc1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc(-c2nc3cc(N4CCCC4)ncc3[nH]2)c1
InChIKey: XTKMLENDKLHSBR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FASN assessed as release of co-enzyme A
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.61, ALogP 5.43, HBA 5, HBD 1, PSA 88.91, QED 0.41
Compound (SMILES): Cc1ccc(-c2nc3cc(N4CCCC4)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: HWQONTIWVVHWEW-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FASN assessed as release of co-enzyme A
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 490.61, ALogP 5.43, HBA 5, HBD 1, PSA 88.91, QED 0.41
Compound (SMILES): Cc1c(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cccc1-c1nc2cc(N3CCCC3)ncc2[nH]1
InChIKey: WTAKMNNJNRIVIG-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FASN assessed as release of co-enzyme A
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.61, ALogP 5.43, HBA 5, HBD 1, PSA 88.91, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2ccncc2[nH]1
InChIKey: NXPUZKXABBXKFP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FASN assessed as release of co-enzyme A
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.5, ALogP 4.82, HBA 4, HBD 1, PSA 85.67, QED 0.51
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1cnccn1
InChIKey: MQRBCUPFEBXZBQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 899.91 nM (pChEMBL 6.050000190734863)
Descriptors: MW 469.94, ALogP 4.72, HBA 8, HBD 1, PSA 117.86, QED 0.43
Compound (SMILES): Cn1ccc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)n1
InChIKey: IPWFCFCPNVLJBX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 909.91 nM (pChEMBL 6.039999961853027)
Descriptors: MW 464.93, ALogP 4.93, HBA 7, HBD 1, PSA 86.11, QED 0.44
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccccc2-c2ccccc2)cc1
InChIKey: QTCGTMAKEKPHTN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 550.05 nM (pChEMBL 6.260000228881836)
Descriptors: MW 408.5, ALogP 5.4, HBA 5, HBD 1, PSA 68.29, QED 0.46
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-n1ccnn1
InChIKey: PBYAYGVHMIVPII-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 550.05 nM (pChEMBL 6.260000228881836)
Descriptors: MW 458.91, ALogP 3.84, HBA 9, HBD 1, PSA 122.79, QED 0.47
Compound (SMILES): CCOc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1F
InChIKey: JFOVWDVDBKRQJC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 560.02 nM (pChEMBL 6.25)
Descriptors: MW 512.95, ALogP 5.46, HBA 7, HBD 2, PSA 106.2, QED 0.32
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2cc(C(F)(F)F)nn2-c2cc(F)ccc2F)c(F)c1
InChIKey: FWKLYNJEQGUMHQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 570.03 nM (pChEMBL 6.239999771118164)
Descriptors: MW 520.44, ALogP 5.36, HBA 7, HBD 1, PSA 86.11, QED 0.35
Compound (SMILES): CC(C)n1cc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cn1
InChIKey: PZVKFIKLOWBYGE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 579.96 nM (pChEMBL 6.239999771118164)
Descriptors: MW 500.99, ALogP 5.1, HBA 9, HBD 1, PSA 122.79, QED 0.37
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1ccccn1
InChIKey: SYNKDAWBQRKRTD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 579.96 nM (pChEMBL 6.239999771118164)
Descriptors: MW 468.95, ALogP 5.32, HBA 7, HBD 1, PSA 104.97, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1CN1CCOCC1
InChIKey: QKQBZHUGPYJYLC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 579.96 nM (pChEMBL 6.239999771118164)
Descriptors: MW 490.99, ALogP 4.09, HBA 8, HBD 1, PSA 104.55, QED 0.53
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)c(C#N)c1
InChIKey: CGOFOTZRNZBRDC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 579.96 nM (pChEMBL 6.239999771118164)
Descriptors: MW 557.94, ALogP 5.82, HBA 8, HBD 1, PSA 109.9, QED 0.3
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(-c3ccccc3)cc2)cc1F
InChIKey: LSPLVRSTEXJOSX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 590.07 nM (pChEMBL 6.230000019073486)
Descriptors: MW 426.49, ALogP 5.54, HBA 5, HBD 1, PSA 68.29, QED 0.44
Compound (SMILES): Cc1ccc(Oc2ccc(C#N)cc2)c(Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c1
InChIKey: DMHDHRFGGBOZKU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 600.07 nM (pChEMBL 6.21999979019165)
Descriptors: MW 489.54, ALogP 4.98, HBA 9, HBD 1, PSA 137.99, QED 0.38
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc(C(F)(F)F)n[nH]2)cc1
InChIKey: NZMJAABUQRSZBD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 600.07 nM (pChEMBL 6.21999979019165)
Descriptors: MW 491.48, ALogP 5.02, HBA 7, HBD 2, PSA 120.76, QED 0.39
Compound (SMILES): CC(C)(C)n1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: URSUFWDHYXWRND-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 620.01 nM (pChEMBL 6.210000038146973)
Descriptors: MW 498.57, ALogP 4.76, HBA 9, HBD 1, PSA 122.79, QED 0.41
Compound (SMILES): COc1ccc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c(C)c1
InChIKey: FSSCLINTBCWLGQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 629.94 nM (pChEMBL 6.199999809265137)
Descriptors: MW 478.56, ALogP 4.99, HBA 8, HBD 1, PSA 114.2, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2cc(C(F)(F)F)nn2-c2cc(F)ccc2F)c(F)c1
InChIKey: OKNIITOBDMHOSS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 629.94 nM (pChEMBL 6.199999809265137)
Descriptors: MW 521.42, ALogP 4.75, HBA 8, HBD 1, PSA 99, QED 0.37
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1ccc(OC(F)(F)F)cc1
InChIKey: PIQMPEVBYPWOOD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 659.93 nM (pChEMBL 6.179999828338623)
Descriptors: MW 518.5, ALogP 5.57, HBA 8, HBD 1, PSA 114.2, QED 0.34
Compound (SMILES): N#Cc1ccc(Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)c(-c2ccnnc2)c1
InChIKey: BKXLYXDIUUCATG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 659.93 nM (pChEMBL 6.179999828338623)
Descriptors: MW 488.91, ALogP 4.25, HBA 9, HBD 1, PSA 130.75, QED 0.43
Compound (SMILES): CCc1cc(-n2ccc(C(F)(F)F)n2)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: FNBOSWMOXSNDOJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 659.93 nM (pChEMBL 6.179999828338623)
Descriptors: MW 519.53, ALogP 5.37, HBA 8, HBD 1, PSA 109.9, QED 0.35
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(F)cc1-c1cocn1
InChIKey: MAIKVVTUKQXHNY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 670.04 nM (pChEMBL 6.170000076293945)
Descriptors: MW 443.44, ALogP 3.8, HBA 9, HBD 1, PSA 131, QED 0.48
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1cccc(F)c1
InChIKey: APHSGNPTTYCBAX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 670.04 nM (pChEMBL 6.170000076293945)
Descriptors: MW 452.49, ALogP 4.81, HBA 7, HBD 1, PSA 104.97, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cccc(F)c1-c1ccn[nH]1
InChIKey: LJKBUBIGQFEOOH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 679.99 nM (pChEMBL 6.170000076293945)
Descriptors: MW 442.46, ALogP 3.53, HBA 8, HBD 2, PSA 133.65, QED 0.47
Compound (SMILES): O=S(=O)(Nc1cscn1)c1ccc(Oc2ccc(Cl)cc2-c2cn[nH]c2)c(Cl)c1
InChIKey: PVZMDCNECJWDHF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 689.92 nM (pChEMBL 6.159999847412109)
Descriptors: MW 467.36, ALogP 5.43, HBA 6, HBD 2, PSA 96.97, QED 0.39
Compound (SMILES): Cc1cnsc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: HYNLDJJGTVRLEP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 447.54, ALogP 5.31, HBA 7, HBD 1, PSA 81.18, QED 0.43
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2cc(C(F)(F)F)nn2-c2ccccc2F)c(F)c1
InChIKey: RWDWUESWJKPYHZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 710.07 nM (pChEMBL 6.150000095367432)
Descriptors: MW 502.45, ALogP 5.22, HBA 7, HBD 1, PSA 86.11, QED 0.37
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2cc(F)c(S(=O)(=O)Nc3ncc(F)s3)cc2F)cc1
InChIKey: LEOIMCGNOKABTA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 710.07 nM (pChEMBL 6.150000095367432)
Descriptors: MW 534.46, ALogP 5.57, HBA 7, HBD 1, PSA 86.11, QED 0.33
Compound (SMILES): Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c(-c2ccccc2)n1
InChIKey: CEUBSVXNVNTING-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 719.95 nM (pChEMBL 6.139999866485596)
Descriptors: MW 449.52, ALogP 4.37, HBA 8, HBD 1, PSA 117.86, QED 0.46
Compound (SMILES): CCc1ccc(Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c(-c2ccccc2)n1
InChIKey: YJLKXQRZENVABB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 719.95 nM (pChEMBL 6.139999866485596)
Descriptors: MW 463.54, ALogP 4.63, HBA 8, HBD 1, PSA 117.86, QED 0.42
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccccc1Oc1ccncc1
InChIKey: BULXBWXTNGRDPR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 729.96 nM (pChEMBL 6.139999866485596)
Descriptors: MW 484.95, ALogP 5.45, HBA 8, HBD 1, PSA 114.2, QED 0.37
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1
InChIKey: MHLWSBSSQYTGLR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 729.96 nM (pChEMBL 6.139999866485596)
Descriptors: MW 469.89, ALogP 4.73, HBA 6, HBD 2, PSA 120.76, QED 0.42
Compound (SMILES): N#Cc1ccc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)nc1
InChIKey: XCOWAHKCVFNRDK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 739.95 nM (pChEMBL 6.130000114440918)
Descriptors: MW 494.95, ALogP 4.59, HBA 9, HBD 1, PSA 141.65, QED 0.41
Compound (SMILES): CCn1nc(C)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1
InChIKey: SLDPWMPROSLAHJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 739.95 nM (pChEMBL 6.130000114440918)
Descriptors: MW 465.56, ALogP 4.8, HBA 8, HBD 1, PSA 109.9, QED 0.42
Compound (SMILES): CN(C)C(=O)c1cccc(-c2ccccc2)c1Oc1ccc(S(=O)(=O)c2ncns2)cc1C#N
InChIKey: RCWXGNCRINHVOD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 739.95 nM (pChEMBL 6.130000114440918)
Descriptors: MW 490.57, ALogP 4.4, HBA 8, HBD 0, PSA 113.25, QED 0.39
Compound (SMILES): CCn1cc(C(F)(F)F)nc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1
InChIKey: FHSYXTMRPCHFNN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 739.95 nM (pChEMBL 6.130000114440918)
Descriptors: MW 519.53, ALogP 5.51, HBA 8, HBD 1, PSA 109.9, QED 0.34
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1c[nH]nc1C(F)(F)F
InChIKey: KFRHOYGPHMFZCU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 430.03 nM (pChEMBL 6.369999885559082)
Descriptors: MW 525.92, ALogP 5.67, HBA 7, HBD 2, PSA 120.76, QED 0.33
Compound (SMILES): Cn1nccc1-c1cc(CCO)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(F)s2)cc1C#N
InChIKey: YEHBEIZRRBUYEH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 430.03 nM (pChEMBL 6.369999885559082)
Descriptors: MW 499.55, ALogP 3.68, HBA 9, HBD 2, PSA 130.13, QED 0.38
Compound (SMILES): CN(C)c1ncc(Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c(-c2ccc(F)cc2)n1
InChIKey: UIHAJRPKMRYOBD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 449.99 nM (pChEMBL 6.349999904632568)
Descriptors: MW 497.54, ALogP 3.66, HBA 10, HBD 1, PSA 133.99, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(F)cc1-c1ccnn1CC(F)(F)F
InChIKey: FQQNDLOYVRZYEF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 449.99 nM (pChEMBL 6.349999904632568)
Descriptors: MW 524.48, ALogP 4.57, HBA 9, HBD 1, PSA 122.79, QED 0.35
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1Oc1ccccc1
InChIKey: GVDAZGHLWKPXHO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 449.99 nM (pChEMBL 6.349999904632568)
Descriptors: MW 484.95, ALogP 5.45, HBA 8, HBD 1, PSA 114.2, QED 0.37
Compound (SMILES): CC(C)Oc1ccc(-c2cc(F)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1
InChIKey: RJSLNSSKRSDADW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 449.99 nM (pChEMBL 6.349999904632568)
Descriptors: MW 509.58, ALogP 6.2, HBA 7, HBD 1, PSA 101.31, QED 0.3
Compound (SMILES): CCOC(=O)Cn1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: KWULGBMRSFRJQP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 449.99 nM (pChEMBL 6.349999904632568)
Descriptors: MW 520.54, ALogP 4.44, HBA 9, HBD 1, PSA 112.41, QED 0.32
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cc(N2CCC2)ncn1
InChIKey: MKKUDYKQDYCOOR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 526, ALogP 4.32, HBA 10, HBD 1, PSA 133.99, QED 0.37
Compound (SMILES): Cc1cc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)n(-c2ccccc2)n1
InChIKey: FJPXRCCWZUZDJM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 430.49, ALogP 4.37, HBA 7, HBD 1, PSA 86.11, QED 0.49
Compound (SMILES): Cc1cc(Oc2ccccc2-c2ccccc2)ccc1S(=O)(=O)Nc1ncns1
InChIKey: DHVVZADGCBDBDT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 423.52, ALogP 5.11, HBA 6, HBD 1, PSA 81.18, QED 0.47
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cscn2)cc1C#N
InChIKey: QJSRSFRNYWWAQQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 471.95, ALogP 4.66, HBA 8, HBD 1, PSA 109.9, QED 0.44
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2ccc(C(F)(F)F)n2)c(F)c1
InChIKey: MQJVOQGCCSBXHP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 509.47, ALogP 4.95, HBA 8, HBD 1, PSA 109.9, QED 0.37
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-c2ccccc2)c1
InChIKey: GJWUPMNKNFQZQK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 433.51, ALogP 5.27, HBA 6, HBD 1, PSA 92.08, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2ccccc2-c2ccccc2)c(F)c1F
InChIKey: UYXWZUCEJZTSET-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 479.95 nM (pChEMBL 6.320000171661377)
Descriptors: MW 445.47, ALogP 5.08, HBA 6, HBD 1, PSA 81.18, QED 0.45
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccncn2)cc1C#N
InChIKey: UAZSVONYMBFLFK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 479.95 nM (pChEMBL 6.320000171661377)
Descriptors: MW 466.91, ALogP 4, HBA 8, HBD 1, PSA 122.79, QED 0.46
Compound (SMILES): Cn1nccc1-c1cc(F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2csnn2)cc1Cl
InChIKey: YXBSXIBNWIFSSX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 479.95 nM (pChEMBL 6.320000171661377)
Descriptors: MW 483.91, ALogP 4.46, HBA 8, HBD 1, PSA 99, QED 0.43
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1cnn[nH]1
InChIKey: YCZARZITGYLKMZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 479.95 nM (pChEMBL 6.320000171661377)
Descriptors: MW 458.91, ALogP 4.05, HBA 8, HBD 2, PSA 133.65, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2cc(C(F)(F)F)nn2-c2ccccc2F)c(F)c1
InChIKey: XLAPIDTWTNYFAL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 503.43, ALogP 4.61, HBA 8, HBD 1, PSA 99, QED 0.39
Compound (SMILES): CCn1nc(C2CC2)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1
InChIKey: MMCRUXYAXKVQNF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 491.6, ALogP 5.37, HBA 8, HBD 1, PSA 109.9, QED 0.35
Compound (SMILES): COc1cc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)n(C)n1
InChIKey: HUXVDANCOFCDKN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 501.98, ALogP 4.67, HBA 9, HBD 1, PSA 119.13, QED 0.39