lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)CCCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1
InChIKey: RDTONLWFDGWBHH-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 = 6300 nM (pChEMBL 5.199999809265137)
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: 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 = 13000 nM (pChEMBL 4.889999866485596)
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: 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 = 37000 nM (pChEMBL 4.429999828338623)
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: 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 = 45000 nM (pChEMBL 4.349999904632568)
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: 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 = 78000 nM (pChEMBL 4.110000133514404)
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: 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 > 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: 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 > 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: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (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): COc1cccc(CNC(=O)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
InChIKey: PZXZCCPWTANUAF-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 = 40000 nM (pChEMBL 4.400000095367432)
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: 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 = 89000 nM (pChEMBL 4.050000190734863)
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: 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 = 98000 nM (pChEMBL 4.010000228881836)
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: 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 > 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: 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 > 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: 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 > 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: 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 > 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: 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 > 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: 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 = 540 nM (pChEMBL 6.269999980926514)
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: 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 = 730 nM (pChEMBL 6.139999866485596)
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: 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 = 2100 nM (pChEMBL 5.679999828338623)
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: 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 = 4700 nM (pChEMBL 5.329999923706055)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mdiated midazolam 1'-hydroxylase activity
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mdiated midazolam 1'-hydroxylase activity
Measurement: IC50 = 100 nM (pChEMBL 7)
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: 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 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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mdiated midazolam 1'-hydroxylase activity
Measurement: IC50 < 100 nM (pChEMBL 7)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mdiated midazolam 1'-hydroxylase activity
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 662.88, ALogP 5.81, HBA 8, HBD 3, PSA 125.55, QED 0.14
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: 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 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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mdiated midazolam 1'-hydroxylase activity
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mdiated midazolam 1'-hydroxylase activity
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mdiated midazolam 1'-hydroxylase activity
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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](COCc2ccccc2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: WNKJULKGXFIBJE-XRRFYDIFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mdiated midazolam 1'-hydroxylase activity
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mdiated midazolam 1'-hydroxylase activity
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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: 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 719.93, ALogP 5.15, HBA 9, HBD 4, PSA 168.64, QED 0.11
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: 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 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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mdiated midazolam 1'-hydroxylase activity
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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: 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 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: 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 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: 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 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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mdiated midazolam 1'-hydroxylase activity
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: 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 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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mdiated midazolam 1'-hydroxylase activity
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mdiated midazolam 1'-hydroxylase activity
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mdiated midazolam 1'-hydroxylase activity
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mdiated midazolam 1'-hydroxylase activity
Measurement: IC50 = 100 nM (pChEMBL 7)
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: 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 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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mdiated midazolam 1'-hydroxylase activity
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mdiated midazolam 1'-hydroxylase activity
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mdiated midazolam 1'-hydroxylase activity
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mdiated midazolam 1'-hydroxylase activity
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel subunit alpha-1G (unknown origin) expressed in HEK293 cells assessed as inactivation of channel current at holding potential of 30 to 100mV by whole-cell patch clamp method
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
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-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel subunit alpha-1G (unknown origin) expressed in HEK293 cells assessed as inactivation of channel current at holding potential of 30 to 100mV by whole-cell patch clamp method
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
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-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 = 12500 nM (pChEMBL 4.900000095367432)
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-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 = 16800 nM (pChEMBL 4.78000020980835)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7590 nM (pChEMBL 5.119999885559082)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
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(NC(=O)c3ccc(Cl)cc3Cl)c3ccccn3)C2)c1
InChIKey: MJMFVYBPCMTBBD-UHFFFAOYSA-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 = 68000 nM (pChEMBL 4.170000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.42, ALogP 3.58, HBA 6, HBD 1, PSA 84.3, QED 0.58
Compound (SMILES): CCS(=O)(=O)N1CC2CCC(NC(=O)c3ccc(Cl)cc3Cl)C2C1
InChIKey: JZUYHIAQGMBZNI-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as [14C]-glycine transport
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 444.34, ALogP 1.95, HBA 6, HBD 1, PSA 97.19, QED 0.78
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC(C(NC(=O)c3ccc(Cl)cc3Cl)c3ccccc3)C2)c1
InChIKey: OCMGCUISKPXIGY-UHFFFAOYSA-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 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 479.39, ALogP 3.52, HBA 5, HBD 1, PSA 84.3, QED 0.59
Compound (SMILES): CCCc1nc2cc(C(=O)NC(CC)c3ccccc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RBFIFIGKUWMOSA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 receptor expressed in CHO cells measured after overnight incubation by luciferase reporter gene assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 531.66, ALogP 7.28, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(CC)c3ccccc3)cc2n1C
InChIKey: KEDCDYJNIWOZOY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in CV-1 cells by reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 544.7, ALogP 7.97, HBA 3, HBD 2, PSA 71.33, QED 0.19
Compound (SMILES): CCCc1[nH]c2cc(C(=O)NC(CC)c3ccccc3)ccc2c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ZSCMQESHVHEFHC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in CV-1 cells by reporter gene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 530.67, ALogP 7.96, HBA 2, HBD 3, PSA 82.19, QED 0.17
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2cc(C(=O)NC(CC)c3ccccc3)ccc2n1OC
InChIKey: WBYXTLLOSMQQLU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta expressed in CV-1 cells by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.69, ALogP 7.49, HBA 4, HBD 2, PSA 80.56, QED 0.18
Compound (SMILES): CCCc1[nH]c2ccc(C(=O)NC(CC)c3ccccc3)cc2c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: HQQXSUYKGASMSB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in CV-1 cells by reporter gene assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 530.67, ALogP 7.96, HBA 2, HBD 3, PSA 82.19, QED 0.17
Compound (SMILES): CCCc1nn2ccc(C(=O)NC(CC)c3ccccc3)cc2c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: SXSCBQOACQHSSW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha expressed in CV-1 cells by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.66, ALogP 7.12, HBA 4, HBD 2, PSA 83.7, QED 0.2
Compound (SMILES): CCCc1nn2ccc(-c3nc4ccccc4n3CCC)cc2c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: MQQYKWVMSLKOLR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha expressed in CV-1 cells by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.66, ALogP 7.67, HBA 5, HBD 1, PSA 72.42, QED 0.21
Compound (SMILES): CCCc1nn2ccc(-c3nc4ccccc4n3CCC)cc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QQDQFMDOSNUTKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha expressed in CV-1 cells by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.69, ALogP 7.15, HBA 7, HBD 1, PSA 89.58, QED 0.21
Compound (SMILES): CCCn1nc2ccc(C(=O)NC(CC)c3ccccc3)cc2c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: HXPLAMBXLGASEL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 receptor expressed in CHO cells measured after overnight incubation by luciferase reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 531.66, ALogP 7.28, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): CCCc1nn2ccc(C(=O)NC(CC)c3ccccc3)cc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NYTRIMDNZMDDMC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in CV-1 cells by reporter gene assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 555.69, ALogP 6.61, HBA 6, HBD 2, PSA 100.86, QED 0.2
Compound (SMILES): CCCCn1c(-c2ccc3nn(CCC)c(Cc4ccc(-c5ccccc5C(=O)O)cc4)c3c2)nc2ccccc21
InChIKey: GNXIZFQKYVDFSR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in CV-1 cells by reporter gene assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 542.68, ALogP 8.22, HBA 5, HBD 1, PSA 72.94, QED 0.19
Compound (SMILES): CCCCn1c(-c2ccc3nn(CCC)c(Cc4ccc(-c5ccccc5-c5nn[nH]n5)cc4)c3c2)nc2ccccc21
InChIKey: XRXMDDDFTLKJHL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha expressed in CV-1 cells by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.71, ALogP 7.7, HBA 7, HBD 1, PSA 90.1, QED 0.18
Compound (SMILES): Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIKey: BAHABGBETCGAQD-WNJJXGMVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 536.08, ALogP 4.87, HBA 7, HBD 1, PSA 83.72, QED 0.51
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C3COC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: KHIGGGCCVIRUQD-LCRJLXSUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 524.58, ALogP 1.86, HBA 7, HBD 1, PSA 76.16, QED 0.63
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(c3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: YKIBGXJWZQFGCV-NYVIBIJCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 544.62, ALogP 3.66, HBA 6, HBD 1, PSA 66.93, QED 0.62
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(c3nccs3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: DZXOOYSFVJTDQH-VXHAEUKXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 551.64, ALogP 3.12, HBA 8, HBD 1, PSA 79.82, QED 0.61
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(c3ncccn3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: NZESSOWCFRGXLK-YRURBQNNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 546.59, ALogP 2.45, HBA 8, HBD 1, PSA 92.71, QED 0.61
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(C)=O)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: GWJQKCCJHXUFOR-BNNBCVFRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 510.56, ALogP 2.01, HBA 6, HBD 1, PSA 84, QED 0.67
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)/C=C/c3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: YERUGZMUTOOIMT-NHRRVRGUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 598.67, ALogP 3.7, HBA 6, HBD 1, PSA 84, QED 0.51
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)/C=C/C(C)(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: RBPWWKWEALRORD-WHRGNPDBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 578.68, ALogP 3.59, HBA 6, HBD 1, PSA 84, QED 0.54
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)C#CC3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: XZFMIXOYYQQSNY-CRLZEWBKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 560.62, ALogP 2.4, HBA 6, HBD 1, PSA 84, QED 0.57
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)CCc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: DJUIYVXFWSULEG-XLKBSGHASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 600.68, ALogP 3.62, HBA 6, HBD 1, PSA 84, QED 0.52
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)c(C(=O)NCC(=O)O)c(O)n(Cc2ccccc2)c1=O
InChIKey: UEOZAJMNEFXOAC-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of 6His-tagged PHD3 (1 to 239) (unknown origin)-mediated Cy5CODD hydroxylation expressed in Escherichia coli after 30 mins
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 434.41, ALogP 0.5, HBA 8, HBD 3, PSA 154.42, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(-c3c(Cl)cccc3Cl)nc(O)c(C(=O)NCC(=O)O)c2=O)cc1
InChIKey: OPDUTTZPMJDPDW-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of 6His-tagged PHD3 (1 to 239) (unknown origin)-mediated Cy5CODD hydroxylation expressed in Escherichia coli after 30 mins
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 504.37, ALogP 4.08, HBA 6, HBD 3, PSA 121.52, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(Cn2nc(-c3ccc(Cl)cc3)c(O)c(C(=O)NCC(=O)O)c2=O)cc1
InChIKey: LLBJXUHJYDBXSZ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of 6His-tagged PHD3 (1 to 239) (unknown origin)-mediated Cy5CODD hydroxylation expressed in Escherichia coli after 30 mins
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 469.93, ALogP 3.43, HBA 6, HBD 3, PSA 121.52, QED 0.51
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c(-c2cccnc2)cc2nccnc12
InChIKey: ITVGWFTXIHDZNQ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3 in human Hep3B cells assessed as stimulation of EPO release after 48 hrs by ELISA
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 324.3, ALogP 1.21, HBA 6, HBD 3, PSA 125.3, QED 0.66
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCc4ccc(Cl)cc4)sc3c2=O)nc1OC
InChIKey: WQCGQOGFMYLPHX-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3 in human Hep3B cells assessed as stimulation of EPO release after 48 hrs by ELISA
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.98, ALogP 4.11, HBA 8, HBD 2, PSA 98.24, QED 0.4
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3sc(C(=O)NCc4ccc(Cl)cc4)c(C)c3c2=O)nc1OC
InChIKey: HZQCGHUXTQUDJR-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3 in human Hep3B cells assessed as stimulation of EPO release after 48 hrs by ELISA
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 503.01, ALogP 4.41, HBA 8, HBD 2, PSA 98.24, QED 0.38
Compound (SMILES): COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCc4ccc5c(c4)OCO5)sc3c2=O)nc1OC
InChIKey: MIPRDIGWLQIILM-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3 in human Hep3B cells assessed as stimulation of EPO release after 48 hrs by ELISA
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 482.47, ALogP 1.81, HBA 10, HBD 2, PSA 133.77, QED 0.43
Compound (SMILES): COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCc4ccc(Cl)cc4)ncc3c2=O)nc1OC
InChIKey: ILZDNUBTQYUFQC-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3 in human Hep3B cells assessed as stimulation of EPO release after 48 hrs by ELISA
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.87, ALogP 2.07, HBA 8, HBD 2, PSA 128.2, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2ccn(Cc3ccc(Cl)cc3)c(=O)c2O)CC1
InChIKey: UPJZLOCUUOIMNC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human recombinant EGLN-1 using DLDLEALAPYIPADDDFQL as substrate after 20 mins by mass spectrophotometric analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.94, ALogP 3.31, HBA 6, HBD 1, PSA 75.01, QED 0.8
Compound (SMILES): O=C(O)c1cnn(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1
InChIKey: FXHHASJVTYRJHH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Activity Assay: The PHD2181-417 polypeptide (3 μg) was pre-incubated for 30 minutes with test compound prior to assessing the enzymatic activity of the polypeptide. The PHD enzymatic assay was then performed by transferring the purified PHD2181-417 polypeptide (3 μg) mixture with compound to 0.5 ml of reaction mixture containing the following: synthetic HIF-1α peptide comprising residues [KNPFSTGDTDLDLEMLAPYIPMDDDFQLRSFDQLS] (10 μM, California Peptide Research Inc., Napa, Calif.), and [5-14C]-2-oxoglutaric acid (50 mCi/mmol, Moravek Chemicals, Brea, Calif.) in reaction buffer (40 mM Tris-HCl, pH 7.5, 0.4 mg/ml catalase, 0.5 mM DTT, 1 mM ascorbate) for 10 minutes in the presence of compound. The reaction was stopped by addition of 50 μl of 70 mM H3PO4 and 50 μl of 500 mM NaH2PO4, pH 3.2. Detection of [14C]-succinic acid was achieved by separating from [5-14C]-2-oxoglutaric acid by incubating the reaction mixture with 100 μl of 0.16 M DNP prepared in 30% perchloric acid. Next, 50 μl of unlabeled 20 mM 2-oxoglutaric acid/20 mM succinic acid, serving as carrier for the radioactivity, was added to the mixture, and was allowed to proceed for 30 minutes at room temperature. The reaction was then incubated with 50 μl of 1 M 2-oxoglutaric acid for 30 additional minutes at room temperature to precipitate the excess DNP. The reaction was then centrifuged at 2800×g for 10 minutes at room temperature to separate [14C]-succinic acid in the supernatant from the precipitated [14C]-dinitrophenylhydrazone. Fractions of the supernatant (400 μl) were counted using a beta counter (Beckman Coulter, Fullerton, Calif.). Inhibition of PHD2181-417 activity was measured as a decrease in [14C]-succinic acid production. The IC50 values were estimated by fitting the data to a three-parameter logistic function using GraphPad Prism, version 4.02 (Graph Pad Software, San Diego, Calif.). IC50 values up to 10 μM were quantified otherwise were noted as >10 μM. All compounds were diluted at 10 mM in 100% DMSO (w/v) and tested from 10 μM to 3 nM at half-log serial dilutions, with a final concentration of 2% DMSO (w/v) in the assay.
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 346.65, ALogP 3, HBA 5, HBD 2, PSA 93.03, QED 0.76
Compound (SMILES): O=C1Nc2ccc3c(oc4ccccc43)c2/C1=N/Nc1ccncc1
InChIKey: MOPDJAFDQOXVKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) by radioactive ATP method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 328.33, ALogP 3.75, HBA 5, HBD 2, PSA 79.52, QED 0.55
Compound (SMILES): O=C1Nc2ccccc2/C1=C(\c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: BYDKQRGWKQKJBI-VXPUYCOJSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of full-length ZAP70 (unknown origin) by radioactive ATP method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 337.38, ALogP 4.47, HBA 2, HBD 2, PSA 57.78, QED 0.53
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccccc2Cl)o1
InChIKey: IJEIOYCUDMECBQ-FOWTUZBSSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) by radioactive ATP method
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 364.79, ALogP 4.06, HBA 3, HBD 1, PSA 62.55, QED 0.56
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)ccc1OCc1ccccc1
InChIKey: NZUZATUYJGLCBX-ZHZULCJRSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of full-length ZAP70 (unknown origin) by radioactive ATP method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 404.85, ALogP 4.38, HBA 3, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(N3CCOCC3)c3nc[nH]c3n2)cc1OC
InChIKey: HQTWCSJFLUYOJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) by radioactive ATP method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 356.39, ALogP 1.95, HBA 8, HBD 2, PSA 97.42, QED 0.72
Compound (SMILES): COC(=O)C(CCCN1CC=C(c2ccccc2OC)CC1)(c1ccc(Br)cc1)C(C)C
InChIKey: VJNSKFRRVHJJRE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel subunit alpha-1G (unknown origin) expressed in HEK293 cells assessed as inactivation of channel current at holding potential of 30 to 100mV by whole-cell patch clamp method
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 500.48, ALogP 6.09, HBA 4, HBD 0, PSA 38.77, QED 0.39