lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C/C=C/c1ccccc1)Cc1ccc2c(c1)CCC2.Cl
InChIKey: IDCHSTODYDDDKH-MLBSPLJJSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 = 808.3 nM (pChEMBL 6.090000152587891)
Descriptors: MW 277.41, ALogP 4.32, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C/C=C/c1ccccc1)Cc1ccc2c(c1)CCCC2.Cl
InChIKey: GVBQAOGWZICURM-HCUGZAAXSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 = 603.1 nM (pChEMBL 6.21999979019165)
Descriptors: MW 291.44, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C/C=C/c1ccccc1)Cc1ccc2c(c1)CCCCC2.Cl
InChIKey: VNXODJIGXLBRIG-YGCVIUNWSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 = 201.9 nM (pChEMBL 6.699999809265137)
Descriptors: MW 305.47, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Cc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCCCC3)cc1.Cl
InChIKey: GGSRRBHFKSOYOE-UHDJGPCESA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 319.49, ALogP 5.41, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCCCC3)cc1.Cl
InChIKey: MVDKAMNZUXHNQB-UHDJGPCESA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 335.49, ALogP 5.11, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN(C/C=C/c1ccc(F)cc1)Cc1ccc2c(c1)CCCCC2.Cl
InChIKey: LMYCTIYCFFXLTC-IPZCTEOASA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 323.46, ALogP 5.24, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)CCCCC2.Cl
InChIKey: QPJHDYDKEHLCGZ-IPZCTEOASA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 384.36, ALogP 5.86, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): CN(C/C=C/c1ccc(Cl)cc1)Cc1ccc2c(c1)CCCCC2.Cl
InChIKey: WSZDGIARAZNIPI-IPZCTEOASA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 339.91, ALogP 5.75, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN(C/C=C/c1ccc([N+](=O)[O-])cc1)Cc1ccc2c(c1)CCCCC2.Cl
InChIKey: OUYGQKAMCHFPJL-IPZCTEOASA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 350.46, ALogP 5.01, HBA 3, HBD 0, PSA 46.38, QED 0.42
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)CCCCC2.Cl
InChIKey: IVGKBWNLOOCRKZ-IPZCTEOASA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 373.46, ALogP 6.12, HBA 1, HBD 0, PSA 3.24, QED 0.57
Compound (SMILES): CN(C/C=C/c1ccccc1[N+](=O)[O-])Cc1ccc2c(c1)CCCCC2.Cl
InChIKey: ANAFIMFZNKCMQI-RVDQCCQOSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.46, ALogP 5.01, HBA 3, HBD 0, PSA 46.38, QED 0.42
Compound (SMILES): CN(C/C=C/c1ccccc1F)Cc1ccc2c(c1)CCCCC2.Cl
InChIKey: OYBFODFZFCCANL-RVDQCCQOSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 = 245.6 nM (pChEMBL 6.610000133514404)
Descriptors: MW 323.46, ALogP 5.24, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): Cc1cccc(/C=C/CN(C)Cc2ccc3c(c2)CCCCC3)c1.Cl
InChIKey: OXPIRGKEHILHEN-HCUGZAAXSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 = 770.1 nM (pChEMBL 6.110000133514404)
Descriptors: MW 319.49, ALogP 5.41, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CN(C/C=C/c1cccc([N+](=O)[O-])c1)Cc1ccc2c(c1)CCCCC2.Cl
InChIKey: SQMNJPMPQOFVGO-WVLIHFOGSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.46, ALogP 5.01, HBA 3, HBD 0, PSA 46.38, QED 0.42
Compound (SMILES): C/C=C/CN(C)Cc1ccc2c(c1)CCCCC2.Cl
InChIKey: CSTBKAQBHJKKDO-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 243.39, ALogP 3.96, HBA 1, HBD 0, PSA 3.24, QED 0.57
Compound (SMILES): CN(C/C=C/c1ccco1)Cc1ccc2c(c1)CCCCC2.Cl
InChIKey: WZEFEJDQQGEPQR-SZKNIZGXSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 295.43, ALogP 4.69, HBA 2, HBD 0, PSA 16.38, QED 0.74
Compound (SMILES): CN(C/C=C/C1CCCCC1)Cc1ccc2c(c1)CCCCC2.Cl
InChIKey: WDDOBTCJWBXKKS-YGCVIUNWSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.51, ALogP 5.52, HBA 1, HBD 0, PSA 3.24, QED 0.51
Compound (SMILES): CN(CCCc1ccccc1)Cc1ccc2c(c1)CCCCC2.Cl
InChIKey: QHLYOKGZSLNXLX-UHFFFAOYSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.48, ALogP 5.02, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C/C(=C\c1ccccc1)CN(C)Cc1ccc2c(c1)CCCCC2.Cl
InChIKey: AHAGWVNCFIWYEM-QTCZRQAZSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.49, ALogP 5.49, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CN(C/C=C/Cc1ccccc1)Cc1ccc2c(c1)CCCCC2.Cl
InChIKey: AOKJJTUWGPBGSC-HRNDJLQDSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.49, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.52
Compound (SMILES): CN(C/C=C/C=C/c1ccccc1)Cc1ccc2c(c1)CCCCC2.Cl
InChIKey: HWSXGIJQOQFYBV-DENHNWLZSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 331.5, ALogP 5.66, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): CN(CC#Cc1ccccc1)Cc1ccc2c(c1)CCCCC2.Cl
InChIKey: UFGFILABMNKQGS-UHFFFAOYSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 303.45, ALogP 4.44, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): C(=C/c1ccccc1)\CNCc1ccc2c(c1)CCCCC2.Cl
InChIKey: FHZZISJNNILBGX-HCUGZAAXSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.44, ALogP 4.76, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): CCN(C/C=C/c1ccccc1)Cc1ccc2c(c1)CCCCC2.Cl
InChIKey: BKALXEAPTDKORC-NBYYMMLRSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 319.49, ALogP 5.49, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CC(C)N(C/C=C/c1ccccc1)Cc1ccc2c(c1)CCCCC2.Cl
InChIKey: KCBQALORYQKEDX-NBYYMMLRSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.52, ALogP 5.88, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): C(=C/c1ccccc1)\COCc1ccc2c(c1)CCCCC2
InChIKey: SDTMQLAGKSQEEV-JXMROGBWSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 292.42, ALogP 5.19, HBA 1, HBD 0, PSA 9.23, QED 0.54
Compound (SMILES): c1ccc(CCCOCc2ccc3c(c2)CCCCC3)cc1
InChIKey: SEBDVJHZNDFSMA-UHFFFAOYSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 294.44, ALogP 5.1, HBA 1, HBD 0, PSA 9.23, QED 0.53
Compound (SMILES): C(/C=C/c1ccccc1)=C\COCc1ccc2c(c1)CCCCC2
InChIKey: YADRAWYTAVVEPK-XCCLWPCOSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 318.46, ALogP 5.74, HBA 1, HBD 0, PSA 9.23, QED 0.37
Compound (SMILES): CN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)CCCC2.Cl
InChIKey: KUQVXVHAPSBQFZ-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 370.33, ALogP 5.47, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CN(C/C=C/c1ccc(Cl)cc1)Cc1ccc2c(c1)CCCC2.Cl
InChIKey: PTFLDOOJKHLOQT-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 325.88, ALogP 5.36, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCCC3)cc1.Cl
InChIKey: GBPWIUFTKALUHI-IPZCTEOASA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 321.46, ALogP 4.72, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)CCCC2.Cl
InChIKey: KJIJROQSYYMIGX-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 359.44, ALogP 5.73, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CN(C/C=C/c1ccc([N+](=O)[O-])cc1)Cc1ccc2c(c1)CCCC2.Cl
InChIKey: TYVRLGALDKADKU-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 336.44, ALogP 4.62, HBA 3, HBD 0, PSA 46.38, QED 0.57
Compound (SMILES): COc1cc(C2CC(=O)Oc3cc4c(cc32)OCO4)cc(OC)c1OC(C)=O
InChIKey: ITNAXNYNGBVZOJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) preincubated for 10 mins in presence of NADPH generating system followed by addition of dibenzylfluorescein as substrate measured after 30 mins by fluorescence quenching assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 386.36, ALogP 2.8, HBA 8, HBD 0, PSA 89.52, QED 0.59
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(c1)OC(=O)C1CCCCCCCCCCC21
InChIKey: MRCNESOQLRHJFS-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of placental sulphatase (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 381.49, ALogP 3.8, HBA 5, HBD 1, PSA 95.69, QED 0.62
Compound (SMILES): COCCC(=O)NN(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CCOC)CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)Cc1ccc2c(c1)OCO2)NC(=O)Nc1ccccc1)NC(=O)c1ccc(Cl)cc1)C(=O)CN(C)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O
InChIKey: OZKACVYHVAJULB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase IB subunit alpha2 (SINGLE PROTEIN), Homo sapiens
UniProt: P68402
Assay: Time-dependent inhibition of PAFAH1B2 (unknown origin) using 2-thiol-PAF as substrate by Ellman's assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1573.94
Compound (SMILES): COCCC(=O)NN(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CCOC)CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)NC(=O)c1ccc(OC)cc1)NC(=O)Nc1ccccc1)NC(=O)c1ccc(Cl)cc1)C(=O)CN(C)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O
InChIKey: UWZMZVSLKFXELD-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase IB subunit alpha2 (SINGLE PROTEIN), Homo sapiens
UniProt: P68402
Assay: Time-dependent inhibition of PAFAH1B2 (unknown origin) using 2-thiol-PAF as substrate by Ellman's assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1588.95
Compound (SMILES): COCCN(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)C(=O)CN(NC(=O)Nc1ccccc1)C(=O)CN(NC(=O)c1ccc(Cl)cc1)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O
InChIKey: VLCUEJVDJGHEME-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase IB subunit alpha2 (SINGLE PROTEIN), Homo sapiens
UniProt: P68402
Assay: Time-dependent inhibition of PAFAH1B2 (unknown origin) using 2-thiol-PAF as substrate by Ellman's assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1153.51
Compound (SMILES): COCCN(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)C(=O)CN(NC(=O)Nc1ccc(Br)cc1)C(=O)CN(NC(=O)c1ccc(Cl)cc1)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O
InChIKey: YFBYVFHDSGPNAA-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase IB subunit alpha2 (SINGLE PROTEIN), Homo sapiens
UniProt: P68402
Assay: Inhibition of PAFAH1B2 (unknown origin) using 2-thiol-PAF as substrate by Ellman's assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1232.41
Compound (SMILES): COCCC(=O)NN(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CCOC)CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)Cc1ccc2c(c1)OCO2)NC(=O)Nc1ccccc1)NC(=O)c1ccc(Cl)cc1)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O
InChIKey: IJJQEDPNORXKCU-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase IB subunit alpha2 (SINGLE PROTEIN), Homo sapiens
UniProt: P68402
Assay: Time-dependent inhibition of PAFAH1B2 (unknown origin) using 2-thiol-PAF as substrate by Ellman's assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1502.86
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)no1
InChIKey: LVUVWJASQQPDSL-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81VW8
Assay: Inhibition of fluorescein-labeled probe binding to Bacillus anthracis N-terminal His-tagged DHPS incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 428.43, ALogP 1, HBA 10, HBD 4, PSA 181.78, QED 0.35
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)c1C
InChIKey: JJZFSJXETRBCPR-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81VW8
Assay: Inhibition of fluorescein-labeled probe binding to Bacillus anthracis N-terminal His-tagged DHPS incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.46, ALogP 1.31, HBA 10, HBD 4, PSA 181.78, QED 0.34
Compound (SMILES): Nc1nc2ncc(CNc3ccc(S(=O)(=O)Nc4ncccn4)cc3)nc2c(=O)[nH]1
InChIKey: FVAJQURHLLKNKM-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81VW8
Assay: Inhibition of fluorescein-labeled probe binding to Bacillus anthracis N-terminal His-tagged DHPS incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 425.43, ALogP 0.5, HBA 10, HBD 4, PSA 181.53, QED 0.34
Compound (SMILES): Nc1nc2ncc(CNc3ccc(S(=O)(=O)Nc4ccccn4)cc3)nc2c(=O)[nH]1
InChIKey: DAGXPWGTCZWJEH-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81VW8
Assay: Inhibition of fluorescein-labeled probe binding to Bacillus anthracis N-terminal His-tagged DHPS incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 424.45, ALogP 1.1, HBA 9, HBD 4, PSA 168.64, QED 0.35
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)nc(OC)n1
InChIKey: UWYSUYORSGKFOE-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81VW8
Assay: Inhibition of fluorescein-labeled probe binding to Bacillus anthracis N-terminal His-tagged DHPS incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 485.49, ALogP 0.52, HBA 12, HBD 4, PSA 199.99, QED 0.27
Compound (SMILES): COc1ncnc(NS(=O)(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)c1OC
InChIKey: ZTLORMYCRDNTJT-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81VW8
Assay: Inhibition of fluorescein-labeled probe binding to Bacillus anthracis N-terminal His-tagged DHPS incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 485.49, ALogP 0.52, HBA 12, HBD 4, PSA 199.99, QED 0.27
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)cc1
InChIKey: UBKWSJFITPTBES-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81VW8
Assay: Inhibition of fluorescein-labeled probe binding to Bacillus anthracis N-terminal His-tagged DHPS incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 423.46, ALogP 1.32, HBA 9, HBD 4, PSA 169.74, QED 0.35
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
InChIKey: IFXPLBJPAQFDLV-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81VW8
Assay: Inhibition of fluorescein-labeled probe binding to Bacillus anthracis N-terminal His-tagged DHPS incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 389.4, ALogP -0.27, HBA 9, HBD 4, PSA 172.82, QED 0.46
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(Cl)cc2)c1
InChIKey: LILDZVMCXPVDFR-OWOJBTEDSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as decrease in AITC-induced calcium influx preincubated for 6 mins followed by AITC addition measured for 1 min by Fluo-4 dye-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.69, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: WFSFEJJQFJYRFU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX using FS3 as substrate measured after 3 hrs by fluorescence assay
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 433.29, ALogP 3.41, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)OCc4ccc(OC(F)(F)F)cc4)C[C@@H]3C2)cc1F
InChIKey: PCBOWMZAEDDKNH-HOTGVXAUSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal His-tagged ATX expressed in HEK293E cells using lysophosphatidylcholine as substrate preincubated with enzyme followed by substrate addition measured after 1 hr by AmplexRed dye based fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 531.48, ALogP 2.71, HBA 6, HBD 1, PSA 119.24, QED 0.59
Compound (SMILES): COCCN(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)C(=O)CN(NC(=O)c1ccc(OC)cc1)C(=O)CN(NC(=O)Nc1ccccc1)C(=O)CN(NC(=O)c1ccc(Cl)cc1)C(=O)CN(NC(=O)Cc1ccccc1)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O
InChIKey: XHGVTFGUIDXZJQ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase IB subunit alpha2 (SINGLE PROTEIN), Homo sapiens
UniProt: P68402
Assay: Time-dependent inhibition of PAFAH1B2 (unknown origin) using 2-thiol-PAF as substrate by Ellman's assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1549.92
Compound (SMILES): COCCN(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)C(=O)CN(NC(=O)Nc1ccccc1)C(=O)CN(NC(=O)c1ccc(Cl)cc1)C(=O)CNNC(=O)c1ccc(-c2ccc(Br)cc2)s1
InChIKey: CRBHVFVHDFOGPE-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase IB subunit alpha2 (SINGLE PROTEIN), Homo sapiens
UniProt: P68402
Assay: Time-dependent inhibition of PAFAH1B2 (unknown origin) using 2-thiol-PAF as substrate by Ellman's assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 1127.52
Compound (SMILES): COCCN(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)C(=O)CN(NC(=O)Nc1ccc(N(C)C)cc1)C(=O)CN(NC(=O)c1ccc(Cl)cc1)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O
InChIKey: LBMLBORJIBPVJP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase IB subunit alpha2 (SINGLE PROTEIN), Homo sapiens
UniProt: P68402
Assay: Time-dependent inhibition of PAFAH1B2 (unknown origin) using 2-thiol-PAF as substrate by Ellman's assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1196.58
Compound (SMILES): NC(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O
InChIKey: NVJHNIKGVKWAGW-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase IB subunit alpha2 (SINGLE PROTEIN), Homo sapiens
UniProt: P68402
Assay: Time-dependent inhibition of PAFAH1B2 (unknown origin) using 2-thiol-PAF as substrate by Ellman's assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.22, ALogP 2.48, HBA 6, HBD 1, PSA 91.12, QED 0.75
Compound (SMILES): Nc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: PHQBXCTZDRMXMX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 237.26, ALogP 2.17, HBA 3, HBD 2, PSA 71.77, QED 0.64
Compound (SMILES): O=C(NCc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)OCc1ccccc1
InChIKey: SAIBPCDKEKGITF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP-2 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 4.02, HBA 4, HBD 2, PSA 84.08, QED 0.54
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(C)cc3)nc12
InChIKey: JKCKQJATUNERKN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 266.3, ALogP 2.91, HBA 3, HBD 1, PSA 54.98, QED 0.78
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(Br)cc3)nc12
InChIKey: IRNPOAKXQQBTOH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 331.17, ALogP 3.36, HBA 3, HBD 1, PSA 54.98, QED 0.78
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(F)cc3)nc12
InChIKey: GKHVECTULDXARR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 270.26, ALogP 2.74, HBA 3, HBD 1, PSA 54.98, QED 0.78
Compound (SMILES): Cc1ccc(-c2nc3c(O)cccc3c(=O)[nH]2)cc1
InChIKey: MCCQXQRJNJXHRG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 252.27, ALogP 2.6, HBA 3, HBD 2, PSA 65.98, QED 0.7
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2c(O)cccc12
InChIKey: IFOOEZCGGVWMDI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 317.14, ALogP 3.06, HBA 3, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): O=c1[nH]c(-c2ccc(F)cc2)nc2c(O)cccc12
InChIKey: RNMBZYKZMPEIAZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 256.24, ALogP 2.43, HBA 3, HBD 2, PSA 65.98, QED 0.7
Compound (SMILES): COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCN(C)C)cc2)c(=O)c2cc(OC)ccc12
InChIKey: LHBNPXGOTAFCPF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen ligand from recombinant ER-alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 470.53, ALogP 4.16, HBA 7, HBD 0, PSA 70, QED 0.36
Compound (SMILES): CCN(CC)CCOc1ccc(-n2c3c(c4ccc(OC)cc4c2=O)C(=O)c2cc(OC)ccc2-3)cc1
InChIKey: IHOCKMJZXQKEPT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen ligand from recombinant ER-alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 498.58, ALogP 4.94, HBA 7, HBD 0, PSA 70, QED 0.29
Compound (SMILES): COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCN3CCCC3)cc2)c(=O)c2cc(OC)ccc12
InChIKey: FFHPAQFZFMTKAR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen ligand from recombinant ER-alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 496.56, ALogP 4.69, HBA 7, HBD 0, PSA 70, QED 0.33
Compound (SMILES): COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCN3CCCCC3)cc2)c(=O)c2cc(OC)ccc12
InChIKey: UDRLUNALAAPJID-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen ligand from recombinant ER-alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 510.59, ALogP 5.08, HBA 7, HBD 0, PSA 70, QED 0.3
Compound (SMILES): COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCN3CCOCC3)cc2)c(=O)c2cc(OC)ccc12
InChIKey: VNRSMMLCTRLZMF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen ligand from recombinant ER-alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.56, ALogP 3.93, HBA 8, HBD 0, PSA 79.23, QED 0.33
Compound (SMILES): COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCN3CCN(C)CC3)cc2)c(=O)c2cc(OC)ccc12
InChIKey: DBUCYFUNXULHIC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen ligand from recombinant ER-alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 525.61, ALogP 3.85, HBA 8, HBD 0, PSA 73.24, QED 0.32
Compound (SMILES): COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCCN(C)C)cc2)c(=O)c2cc(OC)ccc12
InChIKey: AUZAPDKLWBEFHV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen ligand from recombinant ER-alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 484.55, ALogP 4.55, HBA 7, HBD 0, PSA 70, QED 0.3
Compound (SMILES): CCN(CC)CCCOc1ccc(-n2c3c(c4ccc(OC)cc4c2=O)C(=O)c2cc(OC)ccc2-3)cc1
InChIKey: DZMFFEKRVJMXHL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen ligand from recombinant ER-alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 512.61, ALogP 5.33, HBA 7, HBD 0, PSA 70, QED 0.24
Compound (SMILES): COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCCN3CCCC3)cc2)c(=O)c2cc(OC)ccc12
InChIKey: KJPGKQRIVKZTSQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen ligand from recombinant ER-alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 510.59, ALogP 5.08, HBA 7, HBD 0, PSA 70, QED 0.27
Compound (SMILES): COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCCN3CCCCC3)cc2)c(=O)c2cc(OC)ccc12
InChIKey: MMEXXUAWMKZISZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen ligand from recombinant ER-alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 524.62, ALogP 5.47, HBA 7, HBD 0, PSA 70, QED 0.25
Compound (SMILES): COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCCN3CCOCC3)cc2)c(=O)c2cc(OC)ccc12
InChIKey: RBROTPDJDWLLAK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen ligand from recombinant ER-alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.59, ALogP 4.32, HBA 8, HBD 0, PSA 79.23, QED 0.28
Compound (SMILES): COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCCN3CCN(C)CC3)cc2)c(=O)c2cc(OC)ccc12
InChIKey: OFFWGBUTIBFITI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen ligand from recombinant ER-alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 539.63, ALogP 4.24, HBA 8, HBD 0, PSA 73.24, QED 0.27
Compound (SMILES): CN(C)CCOc1ccc(-n2c3c(c4ccc(O)cc4c2=O)C(=O)c2cc(O)ccc2-3)cc1
InChIKey: YGQUPAVDJCLCSA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen ligand from recombinant ER-alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 442.47, ALogP 3.55, HBA 7, HBD 2, PSA 92, QED 0.43
Compound (SMILES): CCN(CC)CCOc1ccc(-n2c3c(c4ccc(O)cc4c2=O)C(=O)c2cc(O)ccc2-3)cc1
InChIKey: SHHHKAVMEUEQFF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen ligand from recombinant ER-alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 470.53, ALogP 4.33, HBA 7, HBD 2, PSA 92, QED 0.37
Compound (SMILES): O=C1c2cc(O)ccc2-c2c1c1ccc(O)cc1c(=O)n2-c1ccc(OCCN2CCCC2)cc1
InChIKey: LDHAGULOSJFYCG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen ligand from recombinant ER-alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 468.51, ALogP 4.09, HBA 7, HBD 2, PSA 92, QED 0.4
Compound (SMILES): O=C1c2cc(O)ccc2-c2c1c1ccc(O)cc1c(=O)n2-c1ccc(OCCN2CCCCC2)cc1
InChIKey: LCURDXFIGFCBEV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen ligand from recombinant ER-alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 482.54, ALogP 4.48, HBA 7, HBD 2, PSA 92, QED 0.38
Compound (SMILES): O=C1c2cc(O)ccc2-c2c1c1ccc(O)cc1c(=O)n2-c1ccc(OCCN2CCOCC2)cc1
InChIKey: FFKCPZASRSCING-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen ligand from recombinant ER-alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.51, ALogP 3.32, HBA 8, HBD 2, PSA 101.23, QED 0.39
Compound (SMILES): CN1CCN(CCOc2ccc(-n3c4c(c5ccc(O)cc5c3=O)C(=O)c3cc(O)ccc3-4)cc2)CC1
InChIKey: XJKITUNPEFYDTD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen ligand from recombinant ER-alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 497.55, ALogP 3.24, HBA 8, HBD 2, PSA 95.24, QED 0.38
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(N3CCC(C(=O)O)C3)c3ccccc23)c1C
InChIKey: BVYWIQHJXAEJOD-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of human Keap1 kelch domain (Ala321 to Thr609 residues) binding to fluorescent labeled Nrf2 peptide preincubated for 15 mins followed by Nrf2 peptide addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.58, ALogP 4.79, HBA 4, HBD 2, PSA 86.71, QED 0.58
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(N3CC[C@@H](C(=O)O)C3)c3ccccc23)c1C
InChIKey: BVYWIQHJXAEJOD-LJQANCHMSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of fluorescent labelled human Nrf2 peptide ligand binding to human Keap1 (321 to 609 residues) expressed in Escherichia coli BL21 DE3 pLysS incubated for 30 mins by fluorescence polarisation assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 452.58, ALogP 4.79, HBA 4, HBD 2, PSA 86.71, QED 0.58
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc(N3CC[C@@H](C(=O)O)C3)c3ccccc23)sc2ccc(Cl)cc12
InChIKey: PPNHEBZGMPVYOZ-OAHLLOKOSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of human Keap1 kelch domain (Ala321 to Thr609 residues) binding to fluorescent labeled Nrf2 peptide preincubated for 15 mins followed by Nrf2 peptide addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 501.03, ALogP 5.73, HBA 5, HBD 2, PSA 86.71, QED 0.37
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)Nc1ccc(N2CC[C@@H](C(=O)O)C2)c2ccccc12
InChIKey: FHDBXLLVSHCICZ-MRXNPFEDSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of human Keap1 kelch domain (Ala321 to Thr609 residues) binding to fluorescent labeled Nrf2 peptide preincubated for 15 mins followed by Nrf2 peptide addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 440.52, ALogP 3.87, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(N3CC[C@@H](C(=O)O)C3)c3ncccc23)c1C
InChIKey: KUJTXHRJRSLJKZ-GOSISDBHSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of human Keap1 kelch domain (Ala321 to Thr609 residues) binding to fluorescent labeled Nrf2 peptide preincubated for 15 mins followed by Nrf2 peptide addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 453.56, ALogP 4.18, HBA 5, HBD 2, PSA 99.6, QED 0.6
Compound (SMILES): Cc1nc(-c2ccccc2)sc1S(=O)(=O)Nc1ccc(N2CC[C@@H](C(=O)O)C2)c2ccccc12
InChIKey: PZGAKCOMOVQSTD-GOSISDBHSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of human Keap1 kelch domain (Ala321 to Thr609 residues) binding to fluorescent labeled Nrf2 peptide preincubated for 15 mins followed by Nrf2 peptide addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 493.61, ALogP 4.98, HBA 6, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccccc2C(=O)O)ccc1OC
InChIKey: MUUCGSVEZHLUSR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition
Measurement: Ki = 53.47 nM (pChEMBL 7.269999980926514)
Descriptors: MW 402.45, ALogP 3.17, HBA 6, HBD 3, PSA 124.35, QED 0.56
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(-c2cccc(C(=O)O)c2)ccc1OC.O=C(O)C(F)(F)F
InChIKey: VRWZLXJTWSGKHG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition
Measurement: Ki = 23.38 nM (pChEMBL 7.630000114440918)
Descriptors: MW 402.45, ALogP 3.17, HBA 6, HBD 3, PSA 124.35, QED 0.56
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccc(C(=O)O)cc2)ccc1OC
InChIKey: KQGRJTMRAQWNLV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 402.45, ALogP 3.17, HBA 6, HBD 3, PSA 124.35, QED 0.56
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: JWVDWFCWBCLOMI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition
Measurement: Ki = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 402.45, ALogP 3.17, HBA 6, HBD 3, PSA 124.35, QED 0.56
Compound (SMILES): CC(=O)O.CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(-c2ccc(C(=O)O)cc2)ccc1OC
InChIKey: ODNFWKZGOQDLPQ-UQKRIMTDSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition
Measurement: Ki = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 416.48, ALogP 3.73, HBA 6, HBD 3, PSA 124.35, QED 0.54
Compound (SMILES): CC(=O)O.CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(-c2ccc(C(=O)O)cc2)ccc1OC
InChIKey: ODNFWKZGOQDLPQ-PFEQFJNWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition
Measurement: Ki = 32.17 nM (pChEMBL 7.489999771118164)
Descriptors: MW 416.48, ALogP 3.73, HBA 6, HBD 3, PSA 124.35, QED 0.54
Compound (SMILES): CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1
InChIKey: OKJCHFXBCVXSIZ-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 416.48, ALogP 3.73, HBA 6, HBD 3, PSA 124.35, QED 0.54
Compound (SMILES): CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1
InChIKey: OKJCHFXBCVXSIZ-CQSZACIVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition
Measurement: Ki = 1.806 nM (pChEMBL 8.739999771118164)
Descriptors: MW 416.48, ALogP 3.73, HBA 6, HBD 3, PSA 124.35, QED 0.54
Compound (SMILES): COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)NCc2ccccc2)CO1)C(c1ccccc1)c1ccccc1
InChIKey: MYPZZBCHYVILMP-UKAHRKLESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as reduction in product formation preincubated for 30 mins followed by addition of Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate measured after 1 hr
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 650.78, ALogP 5.4, HBA 7, HBD 4, PSA 127.02, QED 0.15