lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1C1=C[C@H](C)CCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: PGGPQRJFNUXTSW-GICMACPYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 513.56, ALogP 5.23, HBA 4, HBD 2, PSA 88.16, QED 0.5
Compound (SMILES): CCC1CC=C(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: PWFPKEHFLZSCDG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 527.58, ALogP 5.62, HBA 4, HBD 2, PSA 88.16, QED 0.44
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1C1=CCC(C(C)(C)C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BRNKHWSYACFKQC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 555.64, ALogP 6.26, HBA 4, HBD 2, PSA 88.16, QED 0.39
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1C1=CCC(C(C)(C)C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BRNKHWSYACFKQC-DJZRFWRSSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 555.64, ALogP 6.26, HBA 4, HBD 2, PSA 88.16, QED 0.39
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1C1=CCC(C)(C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: RNWBHMUNVIJXRO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 527.58, ALogP 5.62, HBA 4, HBD 2, PSA 88.16, QED 0.46
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1C1=CCC(C)(C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: RNWBHMUNVIJXRO-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 527.58, ALogP 5.62, HBA 4, HBD 2, PSA 88.16, QED 0.46
Compound (SMILES): CNc1ccc(/C=C/c2c(F)cccc2F)cc1
InChIKey: AVDHQQOQEALBAS-JXMROGBWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG over-expressed in HEK293 cell membrane by [3H]dofetilide binding assay
Measurement: IC50 = 49100 nM (pChEMBL 4.309999942779541)
Descriptors: MW 245.27, ALogP 4.18, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CNc1ccc(/C=C/c2c(F)cccc2Cl)cc1
InChIKey: KXVXICBOMOGFMH-JXMROGBWSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of human recombinant His-tagged MAT2A expressed in Escherichia coli expression system assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 20 mins followed by L-methionine and ATP addition by malachite green phosphate assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 261.73, ALogP 4.69, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): CN(C)c1ccc(/C=C/c2c(F)cccc2F)nc1
InChIKey: AGTVYOCFBOJGSB-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG over-expressed in HEK293 cell membrane by [3H]dofetilide binding assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 260.29, ALogP 3.6, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CN(C)c1ccc(/C=C/c2c(F)cccc2Cl)nc1
InChIKey: YVDUOFPYQRPTAN-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG over-expressed in HEK293 cell membrane by [3H]dofetilide binding assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 276.74, ALogP 4.11, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CN(C)c1ccc(/C=C/c2c(F)cccc2F)cn1
InChIKey: YDOGFUMHYSQPOM-SOFGYWHQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG over-expressed in HEK293 cell membrane by [3H]dofetilide binding assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 260.29, ALogP 3.6, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CN(C)c1ccc(/C=C/c2c(F)cccc2Cl)cn1
InChIKey: VBJCHZCDERMVBG-SOFGYWHQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG over-expressed in HEK293 cell membrane by [3H]dofetilide binding assay
Measurement: IC50 = 59500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 276.74, ALogP 4.11, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CNc1ccc(/C=C/c2c(F)cccc2Cl)cn1
InChIKey: MQVCFNZOSWGNGF-FNORWQNLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG over-expressed in HEK293 cell membrane by [3H]dofetilide binding assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.72, ALogP 4.09, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): CN(C)c1ncc(/C=C/c2c(F)cccc2F)cn1
InChIKey: LTYILNNURKPDBG-VOTSOKGWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG over-expressed in HEK293 cell membrane by [3H]dofetilide binding assay
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 261.28, ALogP 2.99, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)CO)cc2)CC3)cc1
InChIKey: OKARASJFKYWZSK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor Xa
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 434.5, ALogP 2.45, HBA 6, HBD 2, PSA 110.68, QED 0.62
Compound (SMILES): COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(C(C)(C)CO)cc2)CC3)cc1
InChIKey: SHXMUJVIPSHIAS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor Xa
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 469.56, ALogP 2.76, HBA 7, HBD 1, PSA 101.73, QED 0.6
Compound (SMILES): COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(C(C)(C)CN(C)C)cc2)CC3)cc1
InChIKey: FNSLVMWXSWYZKF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor Xa
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 496.63, ALogP 3.33, HBA 7, HBD 0, PSA 84.74, QED 0.5
Compound (SMILES): COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(C(C)(C)CN4CCCC4)cc2)CC3)cc1
InChIKey: WHFAAZLHEKXVFF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor Xa
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 522.67, ALogP 3.86, HBA 7, HBD 0, PSA 84.74, QED 0.47
Compound (SMILES): COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(C(C)(C)CN4CCOCC4)cc2)CC3)cc1
InChIKey: KYARGAFBYHOTCN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor Xa
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 538.67, ALogP 3.1, HBA 8, HBD 0, PSA 93.97, QED 0.46
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)CN(C)C)cc2)CC3)cc1
InChIKey: CZBWIXAYGAYPND-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor Xa
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 461.57, ALogP 3.02, HBA 6, HBD 1, PSA 93.69, QED 0.58
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)CN4CCCC4)cc2)CC3)cc1
InChIKey: VFMIODZMTSQSRH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor Xa
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 487.6, ALogP 3.56, HBA 6, HBD 1, PSA 93.69, QED 0.55
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)CN4CCOCC4)cc2)CC3)cc1
InChIKey: QHWIUDMDUCPZKR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor Xa
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 503.6, ALogP 2.79, HBA 7, HBD 1, PSA 102.92, QED 0.53
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)C#N)cc2)CC3)cc1
InChIKey: KKCRKZWPFHHMCO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor Xa
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 429.48, ALogP 2.98, HBA 6, HBD 1, PSA 114.24, QED 0.67
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)CN)cc2)CC3)cc1
InChIKey: OCSKOBUOPOHNMW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor Xa
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 433.51, ALogP 2.42, HBA 6, HBD 2, PSA 116.47, QED 0.62
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)CN4CCCCC4=O)cc2)CC3)cc1
InChIKey: BCRNMWOVSSOCIE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor Xa
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 515.61, ALogP 3.47, HBA 6, HBD 1, PSA 110.76, QED 0.52
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)O)cc2)CC3)cc1
InChIKey: ICPHOTSSZMTZEI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor Xa
Measurement: Ki = 9.27 nM (pChEMBL 8.029999732971191)
Descriptors: MW 420.47, ALogP 2.41, HBA 6, HBD 2, PSA 110.68, QED 0.66
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)N(C)C)cc2)CC3)cc1
InChIKey: ZGGNTVNEXCGDOE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor Xa
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 447.54, ALogP 2.98, HBA 6, HBD 1, PSA 93.69, QED 0.63
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)N4CCCC4)cc2)CC3)cc1
InChIKey: DKVRJOBFFAOUJG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor Xa
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 473.58, ALogP 3.51, HBA 6, HBD 1, PSA 93.69, QED 0.59
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)S(C)(=O)=O)cc2)CC3)cc1
InChIKey: OKNPLTBXZHDORP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor Xa
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 482.56, ALogP 2.46, HBA 7, HBD 1, PSA 124.59, QED 0.58
Compound (SMILES): O=c1[nH]c2ccc(-c3csc(-c4ccc(F)cc4)n3)cc2o1
InChIKey: VOWRIQYVUOXHFG-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 312.32, ALogP 4.05, HBA 4, HBD 1, PSA 58.89, QED 0.61
Compound (SMILES): O=c1[nH]c2ccc(-c3csc(-c4ccccc4)n3)cc2o1
InChIKey: RMEJCJLXNUJECC-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 294.34, ALogP 3.91, HBA 4, HBD 1, PSA 58.89, QED 0.61
Compound (SMILES): O=c1[nH]c2ccc(-c3csc(-c4ccc(Cl)cc4)n3)cc2o1
InChIKey: QPBKOSGEXIQKPX-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.78, ALogP 4.57, HBA 4, HBD 1, PSA 58.89, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc(-c3ccc4[nH]c(=O)oc4c3)cs2)cc1
InChIKey: DJYIFPCXYGTYIJ-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.36, ALogP 4.22, HBA 4, HBD 1, PSA 58.89, QED 0.6
Compound (SMILES): N#Cc1ccc(-c2nc(-c3ccc4[nH]c(=O)oc4c3)cs2)cc1
InChIKey: VPMACROTFVKHGX-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.35, ALogP 3.78, HBA 5, HBD 1, PSA 82.68, QED 0.61
Compound (SMILES): O=c1[nH]c2ccc(-c3csc(-c4ccncc4)n3)cc2o1
InChIKey: FFZZLDAYWADRLB-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 295.32, ALogP 3.31, HBA 5, HBD 1, PSA 71.78, QED 0.62
Compound (SMILES): O=c1[nH]c2ccc(-c3csc(-c4cccc(F)c4)n3)cc2o1
InChIKey: JVCOIWAMSCZYLN-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.32, ALogP 4.05, HBA 4, HBD 1, PSA 58.89, QED 0.61
Compound (SMILES): O=c1[nH]c2ccc(-c3csc(-c4ccc(F)c(F)c4)n3)cc2o1
InChIKey: FEPSUZQURINCPW-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 330.31, ALogP 4.19, HBA 4, HBD 1, PSA 58.89, QED 0.6
Compound (SMILES): Cc1cc(-c2nc(-c3ccc4[nH]c(=O)oc4c3)cs2)ccc1F
InChIKey: YLRUUXSYFSOXEI-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.35, ALogP 4.36, HBA 4, HBD 1, PSA 58.89, QED 0.6
Compound (SMILES): O=c1[nH]c2ccc(-c3csc(-c4ccc(F)c(C(F)(F)F)c4)n3)cc2o1
InChIKey: LSAUNCSQVBKUGD-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.32, ALogP 5.07, HBA 4, HBD 1, PSA 58.89, QED 0.49
Compound (SMILES): O=c1[nH]c2ccc(-c3csc(-c4ccc(F)c(O)c4)n3)cc2o1
InChIKey: GFFXFYSSYVFRAP-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.32, ALogP 3.76, HBA 5, HBD 2, PSA 79.12, QED 0.59
Compound (SMILES): Cc1cc(F)ccc1-c1nc(-c2ccc3[nH]c(=O)oc3c2)cs1
InChIKey: NAXXCDHZTJIWBQ-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.35, ALogP 4.36, HBA 4, HBD 1, PSA 58.89, QED 0.6
Compound (SMILES): CCc1cc(F)ccc1-c1nc(-c2ccc3[nH]c(=O)oc3c2)cs1
InChIKey: DRSYWKOJKRKJCY-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.38, ALogP 4.61, HBA 4, HBD 1, PSA 58.89, QED 0.59
Compound (SMILES): COc1cc(F)ccc1-c1nc(-c2ccc3[nH]c(=O)oc3c2)cs1
InChIKey: XEVYFYLKPWYSRX-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.35, ALogP 4.06, HBA 5, HBD 1, PSA 68.12, QED 0.61
Compound (SMILES): O=c1[nH]c2ccc(-c3csc(-c4ccc(F)cc4CO)n3)cc2o1
InChIKey: VNWSZYLVBOEIFI-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.35, ALogP 3.54, HBA 5, HBD 2, PSA 79.12, QED 0.6
Compound (SMILES): Cc1cc(F)ccc1-c1nc(-c2ccc3c(c2)CC(=O)N3)cs1
InChIKey: XLKNJRRDZWRHRW-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 324.38, ALogP 4.42, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1cc(F)ccc1-c1nc(-c2ccc3[nH]c(=O)[nH]c3c2)cs1
InChIKey: FTJZJSPAXVCBBO-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.37, ALogP 4.09, HBA 3, HBD 2, PSA 61.54, QED 0.58
Compound (SMILES): Cc1cc(F)ccc1-c1nc(-c2ccc3[nH]c(=O)n(CCN(C)C)c3c2)cs1
InChIKey: OMSJHPKBAGBTKA-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.49, ALogP 4.13, HBA 5, HBD 1, PSA 53.92, QED 0.55
Compound (SMILES): Cc1cc(F)ccc1-c1nc(-c2ccc3c(c2)[nH]c(=O)n3CCN(C)C)cs1
InChIKey: DRVJREDYPZEZTE-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.49, ALogP 4.13, HBA 5, HBD 1, PSA 53.92, QED 0.55
Compound (SMILES): CN(C)Cc1cc(F)ccc1-c1nc(-c2ccc3[nH]c(=O)oc3c2)cs1
InChIKey: PCZCNEBONPFKNG-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.42, ALogP 4.11, HBA 5, HBD 1, PSA 62.13, QED 0.59
Compound (SMILES): O=c1[nH]c2ccc(-c3csc(-c4ccc(F)cc4CN4CCOCC4)n3)cc2o1
InChIKey: RUSFGJROQPSPIQ-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.46, ALogP 3.88, HBA 6, HBD 1, PSA 71.36, QED 0.55
Compound (SMILES): CN(C)CCc1cc(F)ccc1-c1nc(-c2ccc3[nH]c(=O)oc3c2)cs1
InChIKey: ZBAHSAJGAXMATF-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 383.45, ALogP 4.15, HBA 5, HBD 1, PSA 62.13, QED 0.56
Compound (SMILES): NCCOCc1cc(F)ccc1-c1nc(-c2ccc3[nH]c(=O)oc3c2)cs1
InChIKey: ILIUDPHCGMGHRX-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.42, ALogP 3.53, HBA 6, HBD 2, PSA 94.14, QED 0.5
Compound (SMILES): O=c1[nH]c2ccc(-c3csc(-c4ccc(F)cc4COCCN4CCCC4)n3)cc2o1
InChIKey: AGBBZHCYUOECDE-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 439.51, ALogP 4.66, HBA 6, HBD 1, PSA 71.36, QED 0.42
Compound (SMILES): COCCOCc1cc(F)ccc1-c1nc(-c2ccc3[nH]c(=O)oc3c2)cs1
InChIKey: MPVQPSRSFTWGDY-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.43, ALogP 4.21, HBA 6, HBD 1, PSA 77.35, QED 0.47
Compound (SMILES): COCCOCc1cc(F)ccc1-c1nc(-c2ccc3[nH]c(=O)[nH]c3c2)cs1
InChIKey: LPZAAQGJQXBEMK-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of PPM1D (unknown origin) phosphatase activity using peptide substrate TDDEMT*GY*VAT by malachite green/molybdate based assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.45, ALogP 3.95, HBA 5, HBD 2, PSA 80, QED 0.46
Compound (SMILES): COCCCOc1ccnc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: CBXUERUJOHEOGC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 by [45Ca2+] fluorimetry assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.46, ALogP 2.62, HBA 5, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): COCCCOc1cncc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: VHFMFACYDKNZNT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 by [45Ca2+] fluorimetry assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.46, ALogP 2.62, HBA 5, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): COCCCOc1cc(C2NC(=S)NC3=C2C(=O)c2ccccc23)ccn1
InChIKey: PTYCTZYNMQMYQY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 by [45Ca2+] fluorimetry assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.46, ALogP 2.62, HBA 5, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): COCCCOc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)n1
InChIKey: CBSZTXHMDYXAMD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 by [45Ca2+] fluorimetry assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.46, ALogP 2.62, HBA 5, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2cccc(OCc3cccnc3)c2)c2ccccc21
InChIKey: DZUUKSOAPLTGHW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 by [45Ca2+] fluorimetry assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 399.48, ALogP 3.79, HBA 4, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2cccc(OCc3ccccn3)c2)c2ccccc21
InChIKey: HWJFTZKKBTVRHJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 by [45Ca2+] fluorimetry assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 399.48, ALogP 3.79, HBA 4, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): COCCCOc1cccc([C@H]2NC(=S)Nc3c2oc2ccccc32)c1
InChIKey: QWHBACLOOIUCGE-QGZVFWFLSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 by [45Ca2+] fluorimetry assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 368.46, ALogP 4.24, HBA 4, HBD 2, PSA 55.66, QED 0.5
Compound (SMILES): COCCCOc1cccc(C2NC(=S)Nc3c2oc2c(F)cccc32)c1
InChIKey: QXBSEULNTNAFNO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 by [45Ca2+] fluorimetry assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 386.45, ALogP 4.38, HBA 4, HBD 2, PSA 55.66, QED 0.48
Compound (SMILES): COCCCOc1cccc([C@H]2NC(=S)Nc3c2oc2ncccc32)c1
InChIKey: HVBOOIDXACFGEI-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human wildtype TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 24 hrs by FLIPR tetra analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 369.45, ALogP 3.63, HBA 5, HBD 2, PSA 68.55, QED 0.51
Compound (SMILES): S=C1Nc2c(oc3ncccc23)C(c2cccc(OCc3cccnc3)c2)N1
InChIKey: PCPHCZCRTIQJOL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 by [45Ca2+] fluorimetry assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 388.45, ALogP 4.19, HBA 5, HBD 2, PSA 72.21, QED 0.51
Compound (SMILES): C=C1[C@@H](CC/C(C)=C/CO)[C@@]2(C)CCC[C@](C)(C(=O)O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(C)=O
InChIKey: GIZWHSIXXJICSK-NFSQIVDPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 498.62, ALogP 4.95, HBA 6, HBD 2, PSA 110.13, QED 0.39
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@H](CC/C(C)=C/CO)[C@@]12CO2
InChIKey: AELDBPDJBONNBN-YEXSUBDNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 514.62, ALogP 4.16, HBA 7, HBD 2, PSA 122.66, QED 0.3
Compound (SMILES): C=C1[C@@H](CC/C(C)=C/CO)[C@@]2(C)CCC[C@](C)(C(=O)O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@H]1O
InChIKey: ZBHRERABGSTQPS-ARBGMGSWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.58, ALogP 4.38, HBA 5, HBD 3, PSA 104.06, QED 0.42
Compound (SMILES): COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc1OC
InChIKey: NIGHTWHFGRAECY-VOLQWMFUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 638.58, ALogP 2.04, HBA 14, HBD 6, PSA 214.81, QED 0.11
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
InChIKey: YCCJEBDPVUMZGE-NTCOEUGSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.36, ALogP 0.73, HBA 9, HBD 6, PSA 160.82, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)cc1O
InChIKey: BTMNGQCCCWTUQH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.65
Compound (SMILES): CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: VJLIVOQJQIHFHR-BDAKNGLRSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Stimulation of ATPase activity of human MRP2 assessed as inorganic phosphate
Measurement: EC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 433.32, ALogP 2.81, HBA 6, HBD 3, PSA 107.55, QED 0.67
Compound (SMILES): CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: VJLIVOQJQIHFHR-IUCAKERBSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 433.32, ALogP 2.81, HBA 6, HBD 3, PSA 107.55, QED 0.67
Compound (SMILES): CO[C@@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: VJLIVOQJQIHFHR-RKDXNWHRSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 433.32, ALogP 2.81, HBA 6, HBD 3, PSA 107.55, QED 0.67
Compound (SMILES): CO[C@@H]1CN(c2ncc(C(=O)O)s2)CC[C@@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: VJLIVOQJQIHFHR-DTWKUNHWSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 433.32, ALogP 2.81, HBA 6, HBD 3, PSA 107.55, QED 0.67
Compound (SMILES): Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2O)c(Cl)c1Cl
InChIKey: KMBTXIXTDWDFJB-SFYZADRCSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.29, ALogP 2.15, HBA 6, HBD 4, PSA 118.55, QED 0.6
Compound (SMILES): CCO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: IQXLGSIFNVTMHP-ZJUUUORDSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 447.34, ALogP 3.2, HBA 6, HBD 3, PSA 107.55, QED 0.63
Compound (SMILES): C=CCO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: FAQGXBJUPSKFSZ-MNOVXSKESA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 459.36, ALogP 3.36, HBA 6, HBD 3, PSA 107.55, QED 0.55
Compound (SMILES): C#CCO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: UWMRJZLOIXXBAL-MNOVXSKESA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 457.34, ALogP 2.81, HBA 6, HBD 3, PSA 107.55, QED 0.58
Compound (SMILES): COCCO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: KFCCSYBFBXJLKC-MNOVXSKESA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 477.37, ALogP 2.82, HBA 7, HBD 3, PSA 116.78, QED 0.5
Compound (SMILES): Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2C)c(Cl)c1Cl
InChIKey: XIWAURLZJDHCCQ-IONNQARKSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 417.32, ALogP 3.43, HBA 5, HBD 3, PSA 98.32, QED 0.71
Compound (SMILES): COC[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: LEIHITSDQIFMCS-NXEZZACHSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 447.34, ALogP 3.06, HBA 6, HBD 3, PSA 107.55, QED 0.63
Compound (SMILES): Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2CO)c(Cl)c1Cl
InChIKey: KZGIPMALVAHUJA-RKDXNWHRSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 433.32, ALogP 2.4, HBA 6, HBD 4, PSA 118.55, QED 0.58
Compound (SMILES): Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2Cl)c(Cl)c1Cl
InChIKey: ZGCDZLDEEWFKEE-JGVFFNPUSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 437.74, ALogP 3.4, HBA 5, HBD 3, PSA 98.32, QED 0.64
Compound (SMILES): CS[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: IRHUDLHZZPCPEY-SCZZXKLOSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 449.39, ALogP 3.52, HBA 6, HBD 3, PSA 98.32, QED 0.65
Compound (SMILES): Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2S(C)(=O)=O)c(Cl)c1Cl
InChIKey: IHSUAWFTTKSVJA-SCZZXKLOSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 481.38, ALogP 2.21, HBA 7, HBD 3, PSA 132.46, QED 0.6
Compound (SMILES): Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2N=[N+]=[N-])c(Cl)c1Cl
InChIKey: IYRCFLANINTNKW-SFYZADRCSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 444.3, ALogP 3.47, HBA 6, HBD 3, PSA 147.08, QED 0.37
Compound (SMILES): COC1(OC)CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: ZAVBNYFZECWAQQ-SNVBAGLBSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 463.34, ALogP 2.78, HBA 7, HBD 3, PSA 116.78, QED 0.56
Compound (SMILES): Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)CC23OCCO3)c(Cl)c1Cl
InChIKey: INFKOUBENIAOTD-SNVBAGLBSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 461.33, ALogP 2.54, HBA 7, HBD 3, PSA 116.78, QED 0.64
Compound (SMILES): Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)CC23OCCCO3)c(Cl)c1Cl
InChIKey: PDIXUMQRCANKHU-LLVKDONJSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 475.35, ALogP 2.93, HBA 7, HBD 3, PSA 116.78, QED 0.62
Compound (SMILES): CO[C@H]1CO[C@@]2(CN(c3ncc(C(=O)O)s3)CC[C@H]2NC(=O)c2[nH]c(C)c(Cl)c2Cl)OC1
InChIKey: RINSZEUILDCFND-UDTOPMKXSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 505.38, ALogP 2.55, HBA 8, HBD 3, PSA 126.01, QED 0.57
Compound (SMILES): CO[C@H]1CO[C@]2(CN(c3ncc(C(=O)O)s3)CC[C@H]2NC(=O)c2[nH]c(C)c(Cl)c2Cl)OC1
InChIKey: RINSZEUILDCFND-WLCUFGOBSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 505.38, ALogP 2.55, HBA 8, HBD 3, PSA 126.01, QED 0.57
Compound (SMILES): Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)CC23OCC(C)(C)CO3)c(Cl)c1Cl
InChIKey: MJECADBTLKOWBL-GFCCVEGCSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 503.41, ALogP 3.56, HBA 7, HBD 3, PSA 116.78, QED 0.58
Compound (SMILES): Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)CC23OCC2(CC2)CO3)c(Cl)c1Cl
InChIKey: YJMXQLUTCMKCMW-GFCCVEGCSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 501.39, ALogP 3.32, HBA 7, HBD 3, PSA 116.78, QED 0.59
Compound (SMILES): C=C1COC2(CN(c3ncc(C(=O)O)s3)CC[C@H]2NC(=O)c2[nH]c(C)c(Cl)c2Cl)OC1
InChIKey: AMAYLDGCOUJAIW-GFCCVEGCSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 487.37, ALogP 3.09, HBA 7, HBD 3, PSA 116.78, QED 0.57
Compound (SMILES): CO[C@H]1CN(c2nc(C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: ONJLYLNWDCXKKA-ZJUUUORDSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 447.34, ALogP 3.12, HBA 6, HBD 3, PSA 107.55, QED 0.65
Compound (SMILES): CO[C@H]1CN(c2nc3cccc(C(=O)O)c3s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: JWLOBYCHDYSGSJ-YPMHNXCESA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 483.38, ALogP 3.96, HBA 6, HBD 3, PSA 107.55, QED 0.51
Compound (SMILES): CO[C@H]1CN(c2nc(C(F)F)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: BNHQSOOAELATAR-SFYZADRCSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 483.32, ALogP 3.75, HBA 6, HBD 3, PSA 107.55, QED 0.58
Compound (SMILES): CO[C@H]1CN(c2nc(C(C)=O)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: QDSQOXKGDFZPBF-ZJUUUORDSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 475.35, ALogP 3.01, HBA 7, HBD 3, PSA 124.62, QED 0.55
Compound (SMILES): CNC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIKey: UCOIDXSDRFCYNR-BDAKNGLRSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 490.37, ALogP 2.17, HBA 7, HBD 4, PSA 136.65, QED 0.49
Compound (SMILES): CO[C@H]1CN(c2nc(C(=O)N(C)C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: DJMUEWMILFUPKL-ZJUUUORDSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 504.4, ALogP 2.51, HBA 7, HBD 3, PSA 127.86, QED 0.55
Compound (SMILES): CO[C@H]1CN(c2nc(C(=O)N3CCOCC3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: UELDKLPZUZRZKF-NEPJUHHUSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 546.43, ALogP 2.28, HBA 8, HBD 3, PSA 137.09, QED 0.5
Compound (SMILES): CO[C@H]1CN(c2nc(CO)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: HQBAFTUVETZLEM-SCZZXKLOSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 463.34, ALogP 2.3, HBA 7, HBD 4, PSA 127.78, QED 0.52
Compound (SMILES): COCc1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIKey: HXYNCTPULUXOER-KOLCDFICSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 477.37, ALogP 2.95, HBA 7, HBD 3, PSA 116.78, QED 0.56
Compound (SMILES): CO[C@H]1CN(c2nc(CN3CCOCC3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: VDJNESCRGWJWLH-OCCSQVGLSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 532.45, ALogP 2.64, HBA 8, HBD 3, PSA 120.02, QED 0.5
Compound (SMILES): CO[C@H]1CN(c2nc(C(=O)O)cs2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: LGSIJVVOEOQTJZ-SCZZXKLOSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 433.32, ALogP 2.81, HBA 6, HBD 3, PSA 107.55, QED 0.67
Compound (SMILES): CO[C@H]1CN(c2nc(C(=O)O)c(C)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: WFMUMQMFBZBKLT-ZJUUUORDSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 447.34, ALogP 3.12, HBA 6, HBD 3, PSA 107.55, QED 0.65
Compound (SMILES): CO[C@H]1CN(c2nc(C(=O)O)c(C(N)=O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: PFMLBVPPYCWNMM-SFYZADRCSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 476.34, ALogP 1.91, HBA 7, HBD 4, PSA 150.64, QED 0.5
Compound (SMILES): CNC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)nc1C(=O)O
InChIKey: KNMVJMPNNWOHFA-BDAKNGLRSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 490.37, ALogP 2.17, HBA 7, HBD 4, PSA 136.65, QED 0.49
Compound (SMILES): CO[C@H]1CN(c2nc(C(N)=O)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: TUEOMMOSYNTSGL-SFYZADRCSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 476.34, ALogP 1.91, HBA 7, HBD 4, PSA 150.64, QED 0.5
Compound (SMILES): COCCNC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIKey: FMUMTVLUVKJXRB-MNOVXSKESA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of ATPase activity of human MRP2 assessed as inorganic phosphate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 534.42, ALogP 2.18, HBA 8, HBD 4, PSA 145.88, QED 0.36
Compound (SMILES): COC[C@H](C)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIKey: KGZHRAVDXGQUQM-WCQGTBRESA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of ATPase activity of human MRP2 assessed as inorganic phosphate
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 548.45, ALogP 2.57, HBA 8, HBD 4, PSA 145.88, QED 0.37
Compound (SMILES): CO[C@H]1CN(c2nc(C(=O)NC[C@H](C)OC)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: GJPLARNFXUUBBL-WCQGTBRESA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 548.45, ALogP 2.57, HBA 8, HBD 4, PSA 145.88, QED 0.37
Compound (SMILES): COCC(COC)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIKey: YUIMYCWGBSPTMS-OLZOCXBDSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: Inhibition of ATPase activity of rat Mrp2 assessed as inorganic phosphate
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 578.48, ALogP 2.2, HBA 9, HBD 4, PSA 155.11, QED 0.31
Compound (SMILES): COCC(COC)(COC)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIKey: MSAWOCRILUSFHL-KGLIPLIRSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 622.53, ALogP 2.22, HBA 10, HBD 4, PSA 164.34, QED 0.26