lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: KDPQVUPTHMDGPZ-BLWUDHNPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.55, ALogP 2.09, HBA 6, HBD 1, PSA 66.93, QED 0.71
Compound (SMILES): CCN1C[C@@H]2C[C@@H](NC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: SPTXNHZWPHEOMM-BNNBCVFRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 496.57, ALogP 2.48, HBA 6, HBD 1, PSA 66.93, QED 0.68
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: CVYSEXDVMAZBGI-XEJULUBISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.6, ALogP 2.87, HBA 6, HBD 1, PSA 66.93, QED 0.66
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: MHZBLYAIIVDIRX-LCRJLXSUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 508.59, ALogP 2.62, HBA 6, HBD 1, PSA 66.93, QED 0.66
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCCc1ccc2c(c1)OCO2
InChIKey: BNUGFTIAABBIQD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.42, ALogP 0.49, HBA 7, HBD 3, PSA 139.73, QED 0.51
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc2c(c1)OCO2
InChIKey: FYDNXJYKXYDURX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.39, ALogP 0.44, HBA 7, HBD 3, PSA 139.73, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC
InChIKey: JIEHGUOAFNCSTK-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 421.43, ALogP 1.45, HBA 7, HBD 3, PSA 139.73, QED 0.5
Compound (SMILES): N#Cc1cccc(CNC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
InChIKey: BBHKZIPPNNSNSM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.42, ALogP 0.98, HBA 6, HBD 3, PSA 145.06, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1
InChIKey: AGPDVDUBPJFKEB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.43, ALogP 1.11, HBA 6, HBD 3, PSA 130.5, QED 0.51
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc2c(c1)OCO2
InChIKey: KSIQGXZWXVTWAY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.42, ALogP 0.83, HBA 7, HBD 3, PSA 139.73, QED 0.52
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc(O)c(O)c1
InChIKey: JDZSBINUWTYMEX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.4, ALogP 0.52, HBA 7, HBD 5, PSA 161.73, QED 0.36
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)Nc1ccc2c(c1)OCO2
InChIKey: BTALFECIOLUMOE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.39, ALogP 1.16, HBA 7, HBD 3, PSA 139.73, QED 0.56
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1cccc(F)c1
InChIKey: JBPBSMMMIQIUPD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.4, ALogP 1.25, HBA 5, HBD 3, PSA 121.27, QED 0.56
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCCc1ccc2c(c1)OCO2
InChIKey: BLUZIJKEAJQZAA-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.44, ALogP 0.88, HBA 7, HBD 3, PSA 139.73, QED 0.48
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCCCc1ccc2c(c1)OCO2
InChIKey: FGSGYCVWJAPRRX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.47, ALogP 1.27, HBA 7, HBD 3, PSA 139.73, QED 0.42
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1cccc(C(F)(F)F)c1
InChIKey: RGWYFCFQCLEFQF-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.4, ALogP 2.12, HBA 5, HBD 3, PSA 121.27, QED 0.52
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc(Cl)cc1
InChIKey: OFUODTIIFXJCNC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.85, ALogP 1.76, HBA 5, HBD 3, PSA 121.27, QED 0.55
Compound (SMILES): Cc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1
InChIKey: JEEPELDBGRDRTF-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.43, ALogP 1.41, HBA 5, HBD 3, PSA 121.27, QED 0.56
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1
InChIKey: QNHOZZHLZQCIPU-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.46, ALogP 2.06, HBA 6, HBD 2, PSA 110.41, QED 0.65
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)Nc1ccccc1F
InChIKey: OORXTHYSMDFUOU-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.37, ALogP 1.57, HBA 5, HBD 3, PSA 121.27, QED 0.6
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc(O)cc1
InChIKey: BNGURAGFNRFJQK-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.41, ALogP 0.81, HBA 6, HBD 4, PSA 141.5, QED 0.47
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc(C(F)(F)F)cc1
InChIKey: GVXMGFVHPBDGPY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.4, ALogP 2.12, HBA 5, HBD 3, PSA 121.27, QED 0.52
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccccc1Cl
InChIKey: FXLHKEPSOMITDC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.85, ALogP 1.76, HBA 5, HBD 3, PSA 121.27, QED 0.55
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1cccc(Cl)c1
InChIKey: KUKZUWRHOHLCCO-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.85, ALogP 1.76, HBA 5, HBD 3, PSA 121.27, QED 0.55
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCO2)NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChIKey: ATZXPFIMBGOOFM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.39, ALogP 1.08, HBA 7, HBD 3, PSA 139.73, QED 0.58
Compound (SMILES): COc1ccc(CCNC(=O)CCCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC
InChIKey: TXVCWDBCQVEUNW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 463.51, ALogP 1.56, HBA 7, HBD 3, PSA 139.73, QED 0.37
Compound (SMILES): COc1ccccc1CNC(=O)CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChIKey: ACZPMJGSOBNLFC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.46, ALogP 1.5, HBA 6, HBD 3, PSA 130.5, QED 0.45
Compound (SMILES): O=C(CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCCc1ccc(O)cc1
InChIKey: LKAIJFASZXMVLA-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.46, ALogP 1.24, HBA 6, HBD 4, PSA 141.5, QED 0.38
Compound (SMILES): COc1ccc(CCNC(=O)CCCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1
InChIKey: LFNCQXCGGLILPQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.49, ALogP 1.55, HBA 6, HBD 3, PSA 130.5, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)CCCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1
InChIKey: RDTONLWFDGWBHH-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.46, ALogP 1.84, HBA 7, HBD 3, PSA 139.73, QED 0.44
Compound (SMILES): O=C(CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1cccc(F)c1
InChIKey: UPQVZBICKSWHFS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.42, ALogP 1.64, HBA 5, HBD 3, PSA 121.27, QED 0.49
Compound (SMILES): COc1ccc(CNC(=O)CCCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1
InChIKey: KXDCRVVOJGJMFL-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.49, ALogP 1.51, HBA 7, HBD 3, PSA 139.73, QED 0.4
Compound (SMILES): O=C(CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc2c(c1)OCO2
InChIKey: ODVMWVHVYYBSRJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.44, ALogP 1.22, HBA 7, HBD 3, PSA 139.73, QED 0.45
Compound (SMILES): COc1ccc(CNC(=O)CCCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC
InChIKey: LPEYLMKSBVROIS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.49, ALogP 1.51, HBA 7, HBD 3, PSA 139.73, QED 0.4
Compound (SMILES): O=C(CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)Nc1ccccc1Cl
InChIKey: YUDQICCVFLQCCW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.85, ALogP 2.47, HBA 5, HBD 3, PSA 121.27, QED 0.52
Compound (SMILES): Cc1ccccc1CNC(=O)CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChIKey: VFLAYYKPLZIEFS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.46, ALogP 1.8, HBA 5, HBD 3, PSA 121.27, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)CCCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC
InChIKey: RGOURZFAYYUSIW-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 435.46, ALogP 1.84, HBA 7, HBD 3, PSA 139.73, QED 0.44
Compound (SMILES): COc1cccc(CNC(=O)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
InChIKey: PZXZCCPWTANUAF-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.38, ALogP 1.32, HBA 6, HBD 3, PSA 130.5, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1
InChIKey: JDMABYGLZGGSTI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.4, ALogP 1.33, HBA 7, HBD 3, PSA 139.73, QED 0.56
Compound (SMILES): COc1ccc(CNC(=O)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1
InChIKey: QEWVRNJIYNQULS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.38, ALogP 1.32, HBA 6, HBD 3, PSA 130.5, QED 0.61
Compound (SMILES): N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
InChIKey: BDLIABSIEVMXPU-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.34, ALogP 1.5, HBA 6, HBD 3, PSA 145.06, QED 0.65
Compound (SMILES): N#Cc1ccc(NC(=O)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1
InChIKey: MCTCFDVBHSRTAO-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.34, ALogP 1.5, HBA 6, HBD 3, PSA 145.06, QED 0.65
Compound (SMILES): Cc1ccc(C)c(NC(=O)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
InChIKey: CUAXPFZAKSEGKE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.38, ALogP 2.25, HBA 5, HBD 3, PSA 121.27, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC
InChIKey: GUPZXPIYEQEYMR-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.38, ALogP 1.65, HBA 7, HBD 3, PSA 139.73, QED 0.6
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChIKey: FXEVWIKXYCOSOH-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.33, ALogP 1.36, HBA 7, HBD 3, PSA 139.73, QED 0.63
Compound (SMILES): Cc1ccc(C)c(NC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
InChIKey: NOEHWVSISATFED-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 375.41, ALogP 1.65, HBA 5, HBD 3, PSA 121.27, QED 0.63
Compound (SMILES): COc1cccc(CNC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
InChIKey: AJTCZVBJSRIBCC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 391.41, ALogP 0.72, HBA 6, HBD 3, PSA 130.5, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1
InChIKey: NMWYUDZNXKMCFT-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.41, ALogP 0.72, HBA 6, HBD 3, PSA 130.5, QED 0.54
Compound (SMILES): N#Cc1ccc(NC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1
InChIKey: QYQCFFPPUYWMCZ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 372.36, ALogP 0.91, HBA 6, HBD 3, PSA 145.06, QED 0.61
Compound (SMILES): CC(C)c1nc(CN(C(=O)N[C@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)C2CC2)cs1
InChIKey: ZZGMOZUZSAJAML-MCQSSSDPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 731, ALogP 7.47, HBA 8, HBD 3, PSA 125.55, QED 0.1
Compound (SMILES): Cc1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: IDZMIOJJLGAUFK-PUCLRWMGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 676.91, ALogP 6.12, HBA 8, HBD 3, PSA 125.55, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1cscn1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIKey: RXXJTASWFDWOMQ-WUNLWTINSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 662.88, ALogP 5.81, HBA 8, HBD 3, PSA 125.55, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)N(Cc1cscn1)C1CC1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIKey: COERSDJIGACFAR-JBKHTMJZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 688.92, ALogP 6.34, HBA 8, HBD 3, PSA 125.55, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1cncs1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIKey: LZJOGRNDENREKS-WUNLWTINSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 662.88, ALogP 5.81, HBA 8, HBD 3, PSA 125.55, QED 0.14
Compound (SMILES): CN(Cc1cncs1)C(=O)NCCC(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIKey: XJTLAMHFTBREAR-KAYWLYCHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mdiated midazolam 1'-hydroxylase activity
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 634.83, ALogP 5.18, HBA 8, HBD 3, PSA 125.55, QED 0.16
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CO)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: MNHOXZBSLMSIDR-WUNLWTINSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 692.91, ALogP 5.27, HBA 9, HBD 4, PSA 145.78, QED 0.12
Compound (SMILES): CC(C)c1nc(CN(C(=O)N[C@@H](CO)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C2CC2)cs1
InChIKey: FBSUYYBKHUUTKC-JBKHTMJZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 718.95, ALogP 5.8, HBA 9, HBD 4, PSA 145.78, QED 0.1
Compound (SMILES): CN(Cc1cncs1)C(=O)N[C@@H](CO)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIKey: XXFQAQQBFPSMAQ-GEBXHLAXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 650.83, ALogP 4.15, HBA 9, HBD 4, PSA 145.78, QED 0.14
Compound (SMILES): O=C(N[C@H](CC[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)N(Cc1cncs1)C1CC1)Cc1ccccc1)OCc1cncs1
InChIKey: AUQCZFYQJFJHES-JFPMUIDKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 676.86, ALogP 4.68, HBA 9, HBD 4, PSA 145.78, QED 0.13
Compound (SMILES): COC[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIKey: ZHRJGVGXVBKWCG-PUCLRWMGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mdiated midazolam 1'-hydroxylase activity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 706.93, ALogP 5.92, HBA 9, HBD 3, PSA 134.78, QED 0.12
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](COCc2ccccc2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: WNKJULKGXFIBJE-XRRFYDIFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 783.03, ALogP 7.5, HBA 9, HBD 3, PSA 134.78, QED 0.07
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: LGNYHLQWWSCHTL-WUNLWTINSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 720.92, ALogP 5.75, HBA 9, HBD 4, PSA 162.85, QED 0.1
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: TZHVWGUJONDDOT-WUNLWTINSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 719.93, ALogP 5.15, HBA 9, HBD 4, PSA 168.64, QED 0.11
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)NC(CN(C)C)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: QFYWEWHEOQPTQQ-XMOVUWPTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mdiated midazolam 1'-hydroxylase activity
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 719.98, ALogP 5.84, HBA 9, HBD 3, PSA 128.79, QED 0.12
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CCO)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: FRHKZTWSEIPHQR-PUCLRWMGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 706.93, ALogP 5.66, HBA 9, HBD 4, PSA 145.78, QED 0.1
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: HYMRCMPXDULDOD-PUCLRWMGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 705.95, ALogP 5.63, HBA 9, HBD 4, PSA 151.57, QED 0.1
Compound (SMILES): CNCC[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIKey: VFJGSZLCNCKFER-QSCLJHCWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 719.98, ALogP 5.89, HBA 9, HBD 4, PSA 137.58, QED 0.09
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN(C)C)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: LIRHQWJNEWJZFF-PSUXHBTPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 734, ALogP 6.23, HBA 9, HBD 3, PSA 128.79, QED 0.1
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: ZCIGNRJZKPOIKD-KIGLDFBWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 776.04, ALogP 6, HBA 10, HBD 3, PSA 138.02, QED 0.11
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: SGJYFRAVXMHBRK-PSUXHBTPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 734, ALogP 6.41, HBA 9, HBD 4, PSA 151.57, QED 0.08
Compound (SMILES): CC(=O)NCC[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIKey: KBZPKTMYSVUUNF-PSUXHBTPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 747.99, ALogP 5.8, HBA 9, HBD 4, PSA 154.65, QED 0.09
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CCNS(C)(=O)=O)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: YBPGJLVCLREDGV-QSCLJHCWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 784.04, ALogP 5.22, HBA 10, HBD 4, PSA 171.72, QED 0.09
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: SBBZCSSPXOWAMS-RWSVXVLSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 742.97, ALogP 6.24, HBA 9, HBD 4, PSA 154.23, QED 0.08
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: DKJJHJFCGCQNOZ-MCQSSSDPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 757, ALogP 6.25, HBA 10, HBD 3, PSA 143.37, QED 0.1
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](Cn2cccn2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: BSAFIUYYVIIACE-PSUXHBTPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 742.97, ALogP 6.18, HBA 10, HBD 3, PSA 143.37, QED 0.1
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: MNHOXZBSLMSIDR-QYDYLWNGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 692.91, ALogP 5.27, HBA 9, HBD 4, PSA 145.78, QED 0.12
Compound (SMILES): CC(=O)NCC[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@@H](CC[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIKey: KBZPKTMYSVUUNF-JHFJJOSTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 747.99, ALogP 5.8, HBA 9, HBD 4, PSA 154.65, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1cscn1)C(=O)N[C@@H](CC[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIKey: RXXJTASWFDWOMQ-QYDYLWNGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 662.88, ALogP 5.81, HBA 8, HBD 3, PSA 125.55, QED 0.14
Compound (SMILES): O=C(N[C@@H](CC[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)N(Cc1cncs1)C1CC1)Cc1ccccc1)OCc1cncs1
InChIKey: AUQCZFYQJFJHES-HEWUYBSCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 676.86, ALogP 4.68, HBA 9, HBD 4, PSA 145.78, QED 0.13
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: SBBZCSSPXOWAMS-RRURFNPQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 742.97, ALogP 6.24, HBA 9, HBD 4, PSA 154.23, QED 0.08
Compound (SMILES): CC(C)C(CCCN(C)CCCc1nc2ccccc2[nH]1)(C(=O)O)c1ccc(Br)cc1
InChIKey: LEPQXYIVINREHI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell patch clamp method
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 486.45, ALogP 5.65, HBA 3, HBD 2, PSA 69.22, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCC(C(=O)O)(c2ccc(Br)cc2)C(C)C)CC1
InChIKey: PIVNSOYYTDJWOS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell patch clamp method
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 489.45, ALogP 5.04, HBA 4, HBD 1, PSA 53.01, QED 0.54
Compound (SMILES): COC(=O)C(CCC(=O)N(C)CCCc1nc2ccccc2[nH]1)(c1ccc(Br)cc1)C(C)C
InChIKey: GLOKEGVIMFVYSX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of L-type calcium channel subunit-1C (unknown origin) expressed in HEK293 cells by whole-cell patch clamp method
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 514.46, ALogP 5.26, HBA 4, HBD 1, PSA 75.29, QED 0.37
Compound (SMILES): COC(=O)C(CCC(=O)N1CCN(c2ccccc2OC)CC1)(c1ccc(Br)cc1)C(C)C
InChIKey: DYXWAEVVVRIZRB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of L-type calcium channel subunit-1C (unknown origin) expressed in HEK293 cells by whole-cell patch clamp method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 517.46, ALogP 4.65, HBA 5, HBD 0, PSA 59.08, QED 0.48
Compound (SMILES): C=CC(=O)N1C/C(=C\c2cccc3ccccc23)C(=O)[C@@]2(C1)[C@H](c1cccc3ccccc13)CN(C)[C@]21C(=O)Nc2ccccc21
InChIKey: CIGWHVQNGHCCQD-AFCOQHGVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 603.72, ALogP 6.54, HBA 4, HBD 1, PSA 69.72, QED 0.24
Compound (SMILES): CN1CC[C@@H](C(=O)N2C/C(=C\c3ccccc3)C(=O)[C@@]3(C2)[C@H](c2ccccc2)CN(C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12
InChIKey: YYYKXFFODWMENN-GTRCEIMPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 677.81, ALogP 4.84, HBA 6, HBD 2, PSA 102.06, QED 0.3
Compound (SMILES): Cc1ccccc1/C=C1\CN(C(=O)[C@@H]2CCN(C)[C@]23C(=O)Nc2ccccc23)C[C@]2(C1=O)[C@H](c1ccccc1C)CN(C)[C@]21C(=O)Nc2ccccc21
InChIKey: QSFNNADKNRBZRA-UURVOFGNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 12510 nM (pChEMBL 4.900000095367432)
Descriptors: MW 705.86, ALogP 5.46, HBA 6, HBD 2, PSA 102.06, QED 0.27
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC([C@H](NC(=O)c3ccc(Cl)cc3Cl)c3ccccn3)C2)c1
InChIKey: MJMFVYBPCMTBBD-IBGZPJMESA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 480.38, ALogP 2.91, HBA 6, HBD 1, PSA 97.19, QED 0.59
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC([C@@H](NC(=O)c3ccc(Cl)cc3Cl)c3ccccn3)C2)c1
InChIKey: MJMFVYBPCMTBBD-LJQANCHMSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 480.38, ALogP 2.91, HBA 6, HBD 1, PSA 97.19, QED 0.59
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(C(NC(=O)c3ccc(Cl)cc3Cl)c3ccccc3)CC2)c1
InChIKey: HFOMCIFYTYHPRL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.44, ALogP 4.3, HBA 5, HBD 1, PSA 84.3, QED 0.54
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC(C(NC(=O)c3ccc(Cl)cc3Cl)c3ccccn3)C2)c1
InChIKey: MJMFVYBPCMTBBD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.38, ALogP 2.91, HBA 6, HBD 1, PSA 97.19, QED 0.59
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(C(NC(=O)c3ccc(Cl)cc3Cl)c3ccccn3)CC2)c1
InChIKey: IWLSHFCFBZLGQQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.43, ALogP 3.69, HBA 6, HBD 1, PSA 97.19, QED 0.55
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC(C(NC(=O)c3ccc(Cl)cc3Cl)c3cccs3)C2)c1
InChIKey: WCHGHPZTUAGWLL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.42, ALogP 3.58, HBA 6, HBD 1, PSA 84.3, QED 0.58
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(C(NC(=O)c3ccc(Cl)cc3Cl)c3cccs3)CC2)c1
InChIKey: JJKWWLUFAFWNSF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.47, ALogP 4.36, HBA 6, HBD 1, PSA 84.3, QED 0.53
Compound (SMILES): CCS(=O)(=O)N1CC2CCC(NC(=O)c3ccc(Cl)cc3Cl)C2C1
InChIKey: JZUYHIAQGMBZNI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.32, ALogP 2.78, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CCCS(=O)(=O)N1CC2CCC(NC(=O)c3ccc(Cl)cc3Cl)C2C1
InChIKey: LLWYHMFNVYBNCQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.35, ALogP 3.17, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): CCCCS(=O)(=O)N1CC2CCC(NC(=O)c3ccc(Cl)cc3Cl)C2C1
InChIKey: NSXLSPLHCXZYTR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.37, ALogP 3.56, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): O=C(NC1CCC2CN(S(=O)(=O)c3ccccc3)CC21)c1ccc(Cl)cc1Cl
InChIKey: VQHABBBGGDDZBE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.36, ALogP 3.82, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): O=C(NC1CCC2CN(S(=O)(=O)c3ccccn3)CC21)c1ccc(Cl)cc1Cl
InChIKey: GEFIDYGSQOOKMX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.35, ALogP 3.22, HBA 4, HBD 1, PSA 79.37, QED 0.79
Compound (SMILES): O=C(NC1CCC2CN(S(=O)(=O)c3cccs3)CC21)c1ccc(Cl)cc1Cl
InChIKey: BYCMIPZRERSMSB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.39, ALogP 3.88, HBA 4, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(Cl)cc4Cl)C3C2)c1
InChIKey: JQITVZJQQZTOCV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.36, ALogP 2.56, HBA 5, HBD 1, PSA 84.3, QED 0.79
Compound (SMILES): Cn1cc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(Cl)cc4Cl)C3C2)nn1
InChIKey: OACBZHMUMSVRTK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.34, ALogP 1.95, HBA 6, HBD 1, PSA 97.19, QED 0.78
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccccc4C(F)(F)F)C3C2)c1
InChIKey: HNZDIBUMTJVUGG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.46, ALogP 2.27, HBA 5, HBD 1, PSA 84.3, QED 0.79
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccccc4Cl)C3C2)c1
InChIKey: YRVPQZCFFJMRGU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.91, ALogP 1.9, HBA 5, HBD 1, PSA 84.3, QED 0.84
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(F)cc4F)C3C2)c1
InChIKey: LWUUBFBKIXKJOV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.45, ALogP 1.53, HBA 5, HBD 1, PSA 84.3, QED 0.83
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4c(F)cccc4F)C3C2)c1
InChIKey: BGBKCGLVVJSNDF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.45, ALogP 1.53, HBA 5, HBD 1, PSA 84.3, QED 0.83
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccccc4F)C3C2)c1
InChIKey: SOLSTSJFTPMDRT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.46, ALogP 1.39, HBA 5, HBD 1, PSA 84.3, QED 0.85
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4cccc(F)c4)C3C2)c1
InChIKey: PKJJDWZXCOISSM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.46, ALogP 1.39, HBA 5, HBD 1, PSA 84.3, QED 0.85
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(F)cc4)C3C2)c1
InChIKey: QXDOACOBDUMPLZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.46, ALogP 1.39, HBA 5, HBD 1, PSA 84.3, QED 0.85
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(F)c(F)c4)C3C2)c1
InChIKey: NINWKJCGQARNQJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.45, ALogP 1.53, HBA 5, HBD 1, PSA 84.3, QED 0.83
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(Cl)cc4)C3C2)c1
InChIKey: BTIPSWWSXXDGBM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.91, ALogP 1.9, HBA 5, HBD 1, PSA 84.3, QED 0.84