lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2c(C)nc3ccc(C(=O)c4cnn(C)c4O)cc3c2=O)c(F)c1
InChIKey: LDGUFDLVLDMLIW-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 392.39, ALogP 2.81, HBA 7, HBD 1, PSA 90.01, QED 0.54
Compound (SMILES): Cc1ccc(-n2c(C)nc3ccc(C(=O)c4cnn(C)c4O)cc3c2=O)c(Cl)c1
InChIKey: SODWYWFSOVYOKI-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 408.85, ALogP 3.33, HBA 7, HBD 1, PSA 90.01, QED 0.52
Compound (SMILES): Cc1ccc(-n2c(C)nc3ccc(C(=O)c4cnn(C)c4O)cc3c2=O)c(C)c1
InChIKey: HCOFONHIFZXLES-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 388.43, ALogP 2.98, HBA 7, HBD 1, PSA 90.01, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: UNNJKCUWJFKENN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 455.64, ALogP 6.21, HBA 3, HBD 1, PSA 40.54, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VCVNRODNQUZHJE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 441.62, ALogP 5.81, HBA 3, HBD 1, PSA 40.54, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SSRPEQQTTXNTQE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 427.59, ALogP 5.77, HBA 2, HBD 1, PSA 40.54, QED 0.57
Compound (SMILES): CC(C)(C)c1cccc(CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: HDQVRQKGJHNHTF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 427.63, ALogP 6.17, HBA 2, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc(C(F)(F)F)cc2)CC1
InChIKey: NPXWSBIYEBUEKQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 439.52, ALogP 5.9, HBA 2, HBD 1, PSA 23.47, QED 0.52
Compound (SMILES): Nc1ccc(CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: WROUJZKUNBYJCS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 386.54, ALogP 4.46, HBA 3, HBD 2, PSA 49.49, QED 0.62
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc(-c3ccccc3)cc2)CC1
InChIKey: KUMXUJPRRHRRLP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 447.62, ALogP 6.54, HBA 2, HBD 1, PSA 23.47, QED 0.35
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc(-c3ccncc3)cc2)CC1
InChIKey: GKYDPKKHSADPOE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 448.61, ALogP 5.94, HBA 3, HBD 1, PSA 36.36, QED 0.38
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIKey: HJMXYBNPVQWRDZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells by scintillation counting method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 433.6, ALogP 6.5, HBA 2, HBD 1, PSA 23.47, QED 0.38
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)c2ccccc2)cc1OC
InChIKey: ZWIARCNWRSBSQA-SQJMNOBHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 8654 nM (pChEMBL 5.059999942779541)
Descriptors: MW 388.46, ALogP 4.92, HBA 4, HBD 0, PSA 44.76, QED 0.51
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Cc2ccccc2)cc1OC
InChIKey: QOTNOKYETCFDOF-BKMJKUGQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.49, ALogP 4.85, HBA 4, HBD 0, PSA 44.76, QED 0.51
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2CNc2ccccc2)cc1OC
InChIKey: HYFMEZFPRQWKRG-NBGIEHNGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 4226 nM (pChEMBL 5.369999885559082)
Descriptors: MW 389.5, ALogP 5.15, HBA 4, HBD 1, PSA 39.72, QED 0.55
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccccc2)cc1OC
InChIKey: ZGTPKHMMHHFISB-SQJMNOBHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 403.48, ALogP 4.68, HBA 4, HBD 1, PSA 56.79, QED 0.59
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)NC2CCCCC2)cc1OC
InChIKey: FPYXIXPTOISSGM-SQJMNOBHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 7846 nM (pChEMBL 5.110000133514404)
Descriptors: MW 409.53, ALogP 4.49, HBA 4, HBD 1, PSA 56.79, QED 0.7
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)N(C)c2ccccc2)cc1OC
InChIKey: XJDXEKYHORPOOC-BKMJKUGQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 4679 nM (pChEMBL 5.329999923706055)
Descriptors: MW 417.51, ALogP 4.7, HBA 4, HBD 0, PSA 48, QED 0.53
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)N2CCCc3ccccc32)cc1OC
InChIKey: KNZRGDMEJAEMIQ-NEKDWFFYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.54, ALogP 5.02, HBA 4, HBD 0, PSA 48, QED 0.51
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccccn2)cc1OC
InChIKey: GVDMITGOTSRFKD-YADARESESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 404.47, ALogP 4.07, HBA 5, HBD 1, PSA 69.68, QED 0.61
Compound (SMILES): O=C(Nc1ccccn1)[C@@H]1C[C@@]1(COc1ccccc1)c1ccccc1
InChIKey: LAKQOAUEGYDUHQ-SIKLNZKXSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 344.41, ALogP 4.06, HBA 3, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): COc1ccc([C@]2(COc3ccccc3)C[C@H]2C(=O)Nc2ccccn2)cc1OC
InChIKey: QVPVVEXTVJPQSR-YADARESESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 404.47, ALogP 4.07, HBA 5, HBD 1, PSA 69.68, QED 0.61
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccccn2)cc1
InChIKey: ZMDBQSBHZXOCQT-NZQKXSOJSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 374.44, ALogP 4.07, HBA 4, HBD 1, PSA 60.45, QED 0.68
Compound (SMILES): COc1cccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccccn2)c1
InChIKey: OJGIYWMKIUEWTC-NZQKXSOJSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 374.44, ALogP 4.07, HBA 4, HBD 1, PSA 60.45, QED 0.68
Compound (SMILES): COCc1cc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccccn2)ccc1OC
InChIKey: BBTHHHMKVPOZQP-SQJMNOBHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 418.49, ALogP 4.21, HBA 5, HBD 1, PSA 69.68, QED 0.56
Compound (SMILES): COCc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccccn2)cc1OC
InChIKey: MOZLNDFIHAJQOG-SQJMNOBHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 3336 nM (pChEMBL 5.480000019073486)
Descriptors: MW 418.49, ALogP 4.21, HBA 5, HBD 1, PSA 69.68, QED 0.56
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2cccnc2)cc1OC
InChIKey: LPGQBSBYTMECHF-GBXCKJPGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 404.47, ALogP 4.07, HBA 5, HBD 1, PSA 69.68, QED 0.61
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccncc2)cc1OC
InChIKey: YCOZYLUFJKRAHE-GBXCKJPGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 404.47, ALogP 4.07, HBA 5, HBD 1, PSA 69.68, QED 0.61
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ncc(C)s2)cc1OC
InChIKey: KZDOYGPQRTYYQX-FDDCHVKYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 424.52, ALogP 4.44, HBA 6, HBD 1, PSA 69.68, QED 0.58
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2nc(C)cs2)cc1OC
InChIKey: GDYUILPLFCCKDC-FDDCHVKYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 424.52, ALogP 4.44, HBA 6, HBD 1, PSA 69.68, QED 0.58
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2cc(C)on2)cc1OC
InChIKey: CZQJZCHADYYLAF-FDDCHVKYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 408.45, ALogP 3.98, HBA 6, HBD 1, PSA 82.82, QED 0.61
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)c2nc3cc(F)ccc3[nH]2)cc1OC
InChIKey: DCXCEUKPSICRBJ-AFMDSPMNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 446.48, ALogP 4.94, HBA 5, HBD 1, PSA 73.44, QED 0.39
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2cc(C#N)ccn2)cc1OC
InChIKey: PNEYBVJGZWJPGF-NBGIEHNGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 429.48, ALogP 3.95, HBA 6, HBD 1, PSA 93.47, QED 0.58
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccc(C#N)cn2)cc1OC
InChIKey: KNGMAZMILYCGQO-NBGIEHNGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1R by radioligand displacement binding assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 429.48, ALogP 3.95, HBA 6, HBD 1, PSA 93.47, QED 0.58
Compound (SMILES): COc1ccc(OCC2(c3ccccc3)CC2C(=O)Nc2ccc(C#N)cn2)cc1OC
InChIKey: KNGMAZMILYCGQO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 429.48, ALogP 3.95, HBA 6, HBD 1, PSA 93.47, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(Br)cc2O)cc1
InChIKey: CRYPWBMJULHVDU-LZYBPNLTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 355.21, ALogP 2.55, HBA 4, HBD 2, PSA 92.75, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(-c3ccccn3)cc2)cc1
InChIKey: UWQJQPAXOZOEIZ-FYJGNVAPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4372 nM (pChEMBL 5.360000133514404)
Descriptors: MW 337.4, ALogP 3.15, HBA 4, HBD 1, PSA 85.41, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2csc3ccccc23)cc1
InChIKey: HXSMPZQAXPBWEL-RQZCQDPDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 3055 nM (pChEMBL 5.510000228881836)
Descriptors: MW 316.41, ALogP 3.3, HBA 4, HBD 1, PSA 72.52, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccccc2)c(F)c1
InChIKey: UWUQPEHKDIEMGT-CXUHLZMHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 278.31, ALogP 2.22, HBA 3, HBD 1, PSA 72.52, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccco2)c(F)c1
InChIKey: WLTROUQYCSKELQ-VGOFMYFVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 268.27, ALogP 1.82, HBA 4, HBD 1, PSA 85.66, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(-c3ccccc3)cc2)c(F)c1
InChIKey: HYXTYLFQZVBGCI-LPYMAVHISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 1511 nM (pChEMBL 5.820000171661377)
Descriptors: MW 354.41, ALogP 3.89, HBA 3, HBD 1, PSA 72.52, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc(-c3ccccc3)cc2)cc1
InChIKey: OSECIGUYSNPJEB-XQNSMLJCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 7005 nM (pChEMBL 5.159999847412109)
Descriptors: MW 364.47, ALogP 3.66, HBA 3, HBD 1, PSA 72.52, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc(S(=O)(=O)[O-])o2)cc1.[Na+]
InChIKey: SJILIFVRDXQCPZ-NSPIFIKESA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 358.4, ALogP 0.84, HBA 6, HBD 2, PSA 140.03, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2cccc(Br)c2O)cc1
InChIKey: UNPDKBBKKGCSQS-VCHYOVAHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 5335 nM (pChEMBL 5.269999980926514)
Descriptors: MW 383.27, ALogP 2.46, HBA 4, HBD 2, PSA 92.75, QED 0.78
Compound (SMILES): COc1ccc(/C=N/CCc2ccc(S(N)(=O)=O)cc2)c(O)c1
InChIKey: OOTYLDJVEFMLQR-WOJGMQOQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 334.4, ALogP 1.71, HBA 5, HBD 2, PSA 101.98, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc(Br)cc2O)cc1
InChIKey: JXQVNVYHWXDXMZ-VCHYOVAHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4235 nM (pChEMBL 5.369999885559082)
Descriptors: MW 383.27, ALogP 2.46, HBA 4, HBD 2, PSA 92.75, QED 0.78
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1/C=N/CCc1ccc(S(N)(=O)=O)cc1
InChIKey: UVZFOBCEUIAHRI-WOJGMQOQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 363.4, ALogP 1.91, HBA 6, HBD 1, PSA 124.89, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc(-c3ccccn3)cc2)cc1
InChIKey: DRFFMGXBCQAGLL-PXLXIMEGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 365.46, ALogP 3.06, HBA 4, HBD 1, PSA 85.41, QED 0.68
Compound (SMILES): CSc1ccc(/C=N/CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CDUTULXXNBYYJP-LDADJPATSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 334.47, ALogP 2.72, HBA 4, HBD 1, PSA 72.52, QED 0.65
Compound (SMILES): N#Cc1ccc(/C=N/CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WQBXDDIKYFZVQH-XDHOZWIPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 313.38, ALogP 1.87, HBA 4, HBD 1, PSA 96.31, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2c[nH]c3ccc(Br)cc23)cc1
InChIKey: ZLSVNLSWJCOVNE-KEBDBYFISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 406.31, ALogP 3.24, HBA 3, HBD 2, PSA 88.31, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2c(F)c(F)cc(F)c2F)cc1
InChIKey: KAZYEEVJLLUSRB-ODCIPOBUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 360.33, ALogP 2.55, HBA 3, HBD 1, PSA 72.52, QED 0.51
Compound (SMILES): CC(C)N1CCC(C(=O)Nc2ccccc2OCc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: HZIGMEIOTOUNJJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin assessed as reduction in hydrolysis of chromogenic substrate S-2238 by Lineweaver-Burk analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 460, ALogP 5.69, HBA 6, HBD 1, PSA 67.6, QED 0.49
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](OCCCOc2cccc(OCc3cc(-c4ccc(Cl)s4)on3)c2NC(=O)C2CCN(C(C)C)CC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: GNVQZTIXGHEXLF-NIURAOKHSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin assessed as reduction in hydrolysis of chromogenic substrate S-2238 by Cheng-Prusoff equation analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 864.37, ALogP 5.56, HBA 17, HBD 1, PSA 200.49, QED 0.09
Compound (SMILES): CC(C)N1CCC(C(=O)Nc2c(OCCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc2OCc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: OSTBNMJDSAVEFJ-JFJWUYLVSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin assessed as reduction in hydrolysis of chromogenic substrate S-2238 by Lineweaver-Burk analysis
Measurement: Ki = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 696.22, ALogP 3.28, HBA 13, HBD 5, PSA 176.21, QED 0.16
Compound (SMILES): Nc1ccccc1OCc1cc(-c2ccc(Cl)s2)on1
InChIKey: HKWVWKUNUXQZFW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin assessed as reduction in hydrolysis of chromogenic substrate S-2238 by Cheng-Prusoff equation analysis
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 306.77, ALogP 4.22, HBA 5, HBD 1, PSA 61.28, QED 0.73
Compound (SMILES): Nc1c(OCCCO)cccc1OCc1cc(-c2ccc(Cl)s2)on1
InChIKey: VDLIHPNLMSFXEE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin assessed as reduction in hydrolysis of chromogenic substrate S-2238 by Cheng-Prusoff equation analysis
Measurement: Ki = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 380.85, ALogP 3.98, HBA 7, HBD 2, PSA 90.74, QED 0.45
Compound (SMILES): Nc1c(OCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1OCc1cc(-c2ccc(Cl)s2)on1
InChIKey: VXGSYPULPXOYEC-UJGPHIHISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor10a assessed as reduction in hydrolysis of chromogenic substrate S-2765 by Cheng-Prusoff equation analysis
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 542.99, ALogP 1.8, HBA 12, HBD 5, PSA 169.89, QED 0.18
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)cc1
InChIKey: ZORWXMUNOJMUBY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 512.61, ALogP 4.8, HBA 7, HBD 3, PSA 100.64, QED 0.26
Compound (SMILES): CN1CCN(CCCOc2ccc3c(Nc4ccc(NC(=O)NCc5ccccc5)cc4)ncnc3c2)CC1
InChIKey: HMYRVBUHXWGRJY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 525.66, ALogP 4.71, HBA 7, HBD 3, PSA 94.65, QED 0.26
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc(Nc2ncnc3cc(OCCCN4CCCCC4)ccc23)cc1
InChIKey: TZBQXXNSSCAVKT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 510.64, ALogP 5.95, HBA 6, HBD 3, PSA 91.41, QED 0.23
Compound (SMILES): CC1CCCCN1CCCOc1ccc2c(Nc3ccc(NC(=O)NCc4ccccc4)cc3)ncnc2c1
InChIKey: RYSYVUSXNRKLCL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 524.67, ALogP 6.34, HBA 6, HBD 3, PSA 91.41, QED 0.21
Compound (SMILES): CC1CCN(CCCOc2ccc3c(Nc4ccc(NC(=O)NCc5ccccc5)cc4)ncnc3c2)CC1
InChIKey: YKPYZRLLGKAMJE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 524.67, ALogP 6.2, HBA 6, HBD 3, PSA 91.41, QED 0.21
Compound (SMILES): O=S(=O)(NO)NC1C=C[C@H](O)[C@@H](CO)O1
InChIKey: YNOUTKZCIPELSY-YRZWDFBDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full length CA1 by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 240.24, ALogP -2.57, HBA 6, HBD 5, PSA 128.12, QED 0.27
Compound (SMILES): O=S(=O)(NO)NC1C=C[C@@H](O)[C@@H](CO)O1
InChIKey: YNOUTKZCIPELSY-QYRBDRAASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full length CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 240.24, ALogP -2.57, HBA 6, HBD 5, PSA 128.12, QED 0.27
Compound (SMILES): O=S(=O)(NO)NC1C=C[C@H](O)CO1
InChIKey: DBEVYDLFTVHBDS-ROLXFIACSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full length CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 210.21, ALogP -1.93, HBA 5, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): O=S(=O)(NO)NC1C=C[C@@H](O)CO1
InChIKey: DBEVYDLFTVHBDS-CNZKWPKMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full length CA1 by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 210.21, ALogP -1.93, HBA 5, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): C[C@@H]1OC(NS(=O)(=O)NO)C=C[C@H]1O
InChIKey: CUGGUHCRMNAZLX-YRZWDFBDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full length CA1 by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 224.24, ALogP -1.54, HBA 5, HBD 4, PSA 107.89, QED 0.34
Compound (SMILES): COc1c2ccccc2nn1C(C)C
InChIKey: JPIKBGASUUCZEW-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 190.25, ALogP 2.63, HBA 3, HBD 0, PSA 27.05, QED 0.73
Compound (SMILES): CCOc1c2ccccc2nn1C(C)C
InChIKey: YOPABPHLJBFZSA-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 204.27, ALogP 3.02, HBA 3, HBD 0, PSA 27.05, QED 0.77
Compound (SMILES): COCCOc1c2ccccc2nn1C(C)C
InChIKey: OTFUMXVUKLTEPZ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 1404 nM (pChEMBL 5.849999904632568)
Descriptors: MW 234.3, ALogP 2.64, HBA 4, HBD 0, PSA 36.28, QED 0.75
Compound (SMILES): COc1c2cc3c(cc2nn1C(C)C)OCO3
InChIKey: NNOMKKKYJOZSSJ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 234.25, ALogP 2.35, HBA 5, HBD 0, PSA 45.51, QED 0.8
Compound (SMILES): CCCCn1nc2ccccc2c1OC
InChIKey: WKVCKNQZYLXMOY-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 204.27, ALogP 2.85, HBA 3, HBD 0, PSA 27.05, QED 0.77
Compound (SMILES): CCCCn1nc2ccccc2c1OCC
InChIKey: AGMFBUXZQLNLJF-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 218.3, ALogP 3.24, HBA 3, HBD 0, PSA 27.05, QED 0.77
Compound (SMILES): CCCCCn1nc2ccccc2c1OC
InChIKey: JBVRQLGSIRSWJR-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 3876 nM (pChEMBL 5.409999847412109)
Descriptors: MW 218.3, ALogP 3.24, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): CCCCCCCCn1nc2ccccc2c1OC
InChIKey: DPBJSUMGSQWORR-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.38, ALogP 4.41, HBA 3, HBD 0, PSA 27.05, QED 0.66
Compound (SMILES): CCCCCCCCn1nc2ccccc2c1OCC
InChIKey: JESAMYZHBQQFKU-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.41, ALogP 4.8, HBA 3, HBD 0, PSA 27.05, QED 0.61
Compound (SMILES): COc1c2ccccc2nn1CCCCO
InChIKey: GWFCYSOFBWYOKF-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 1787 nM (pChEMBL 5.75)
Descriptors: MW 220.27, ALogP 1.82, HBA 4, HBD 1, PSA 47.28, QED 0.78
Compound (SMILES): COc1c2ccccc2nn1CCCCCO
InChIKey: NLXHSSDICCHMHT-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 1539 nM (pChEMBL 5.809999942779541)
Descriptors: MW 234.3, ALogP 2.21, HBA 4, HBD 1, PSA 47.28, QED 0.78
Compound (SMILES): COCCn1nc2ccccc2c1OC
InChIKey: AVTOXOLYRSBKLQ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 206.25, ALogP 1.69, HBA 4, HBD 0, PSA 36.28, QED 0.76
Compound (SMILES): COc1c2ccccc2nn1-c1ccccc1
InChIKey: GUMUTFHNTVMVTN-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 2029 nM (pChEMBL 5.690000057220459)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): COc1c2ccccc2nn1-c1cccc(Cl)c1
InChIKey: WZAANEYIUDMUJG-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 4771 nM (pChEMBL 5.320000171661377)
Descriptors: MW 258.71, ALogP 3.69, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): COc1c2ccccc2nn1-c1ccc(I)cc1
InChIKey: WVWBQOTUXBDFGU-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.16, ALogP 3.64, HBA 3, HBD 0, PSA 27.05, QED 0.66
Compound (SMILES): COc1c2ccccc2nn1-c1cccc(I)c1
InChIKey: MOSRNEGSSBNLPC-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 350.16, ALogP 3.64, HBA 3, HBD 0, PSA 27.05, QED 0.66
Compound (SMILES): C#Cc1ccc(-n2nc3ccccc3c2OC)cc1
InChIKey: HOEMCWGOUJVCLU-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 1102 nM (pChEMBL 5.960000038146973)
Descriptors: MW 248.29, ALogP 3.02, HBA 3, HBD 0, PSA 27.05, QED 0.65
Compound (SMILES): CCCCCCCCn1[nH]c2ccccc2c1=O
InChIKey: KCNMHSCBHJHSOW-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.35, ALogP 3.69, HBA 2, HBD 1, PSA 37.79, QED 0.74
Compound (SMILES): CC(=O)OCC(C)n1[nH]c2ccccc2c1=O
InChIKey: NSDBHFOVEAXHJV-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 2121 nM (pChEMBL 5.670000076293945)
Descriptors: MW 234.25, ALogP 1.45, HBA 4, HBD 1, PSA 64.09, QED 0.82
Compound (SMILES): CC(C)n1c(=O)c2ccccc2n1S(C)(=O)=O
InChIKey: LWRAPVNECNIJLB-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.31, ALogP 1.19, HBA 5, HBD 0, PSA 61.07, QED 0.81
Compound (SMILES): CC(=O)n1c2ccccc2c(=O)n1C(C)C
InChIKey: ZIDNNAXSJQORRR-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.26, ALogP 2.04, HBA 4, HBD 0, PSA 44, QED 0.73
Compound (SMILES): CC(=O)OCC(C)n1c(=O)c2ccccc2n1C(C)=O
InChIKey: QPIHGOIONCOQQN-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.29, ALogP 1.59, HBA 6, HBD 0, PSA 70.3, QED 0.8
Compound (SMILES): CC(CBr)n1c(=O)c2ccccc2n1CC(=O)N1CCOCC1
InChIKey: MFQQRSMPOHNKEC-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.26, ALogP 1.62, HBA 5, HBD 0, PSA 56.47, QED 0.76
Compound (SMILES): CC1(C)COc2c3ccccc3nn21
InChIKey: KHLJODQXWMSHJL-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 1028 nM (pChEMBL 5.989999771118164)
Descriptors: MW 188.23, ALogP 2.16, HBA 3, HBD 0, PSA 27.05, QED 0.63
Compound (SMILES): c1ccc2c(c1)COc1c3ccccc3nn1-2
InChIKey: HXPJYGJFWXFDCU-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 4148 nM (pChEMBL 5.380000114440918)
Descriptors: MW 222.25, ALogP 2.92, HBA 3, HBD 0, PSA 27.05, QED 0.58
Compound (SMILES): c1c2c(cc3c4n(nc13)CCCO4)OCO2
InChIKey: QRRBRVKSFNQZLS-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 218.21, ALogP 1.55, HBA 5, HBD 0, PSA 45.51, QED 0.67
Compound (SMILES): c1ccc2c3n(nc2c1)CCS3
InChIKey: QSKICCHAGXIDGF-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 176.24, ALogP 2.14, HBA 3, HBD 0, PSA 17.82, QED 0.61
Compound (SMILES): c1c2c(cc3c4n(nc13)CCS4)OCO2
InChIKey: FKXVOMMOWFNETA-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 220.25, ALogP 1.87, HBA 5, HBD 0, PSA 36.28, QED 0.68
Compound (SMILES): c1ccc2c3n(nc2c1)CCCS3
InChIKey: CVYAAGZKTIROGV-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 190.27, ALogP 2.53, HBA 3, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): c1c2c(cc3c4n(nc13)CCCS4)OCO2
InChIKey: AYEKXMHCDUFNRO-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 234.28, ALogP 2.26, HBA 5, HBD 0, PSA 36.28, QED 0.7
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccccc5C)c4C)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: RJMBEUADUJYIEH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 8.48 nM (pChEMBL 8.069999694824219)
Descriptors: MW 610.69, ALogP 6.49, HBA 9, HBD 1, PSA 103.63, QED 0.17
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccccc5)c4C)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: QOBYLORHSHBOAP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 596.66, ALogP 6.18, HBA 9, HBD 1, PSA 103.63, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccccc5C(F)(F)F)c4C)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: WRZNQISIWPZWOM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 4.24 nM (pChEMBL 8.369999885559082)
Descriptors: MW 664.66, ALogP 7.2, HBA 9, HBD 1, PSA 103.63, QED 0.12
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccc(F)cc5)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: UZISGDYRMAXEPZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 668.62, ALogP 7.03, HBA 9, HBD 1, PSA 103.63, QED 0.12
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccc(C)cc5)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: JYMFYUGSUXLOSA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 8.91 nM (pChEMBL 8.050000190734863)
Descriptors: MW 664.66, ALogP 7.2, HBA 9, HBD 1, PSA 103.63, QED 0.12
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccccc5C(F)(F)F)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: XXKOUGFWCFKCQQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 3.68 nM (pChEMBL 8.430000305175781)
Descriptors: MW 718.63, ALogP 7.91, HBA 9, HBD 1, PSA 103.63, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccc(F)c(F)c5)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: CXSOMTVQGIJIAW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 686.61, ALogP 7.17, HBA 9, HBD 1, PSA 103.63, QED 0.12
Compound (SMILES): COc1ccc(-n2nnc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCCC6)c(OC)cc45)c(F)c3)c2C(F)(F)F)cc1
InChIKey: MCDUHIJCTCJBFK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 680.66, ALogP 6.9, HBA 10, HBD 1, PSA 112.86, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccccc5C)c4C)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: AGSRPEMWMIUSDW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 10.21 nM (pChEMBL 7.989999771118164)
Descriptors: MW 626.69, ALogP 5.73, HBA 10, HBD 1, PSA 112.86, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccccc5)c4C)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: FLHSLGFLDYONEF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 612.66, ALogP 5.42, HBA 10, HBD 1, PSA 112.86, QED 0.2
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccccc5C(F)(F)F)c4C)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: HHXLIMZXZVZKGQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 4.69 nM (pChEMBL 8.329999923706055)
Descriptors: MW 680.66, ALogP 6.44, HBA 10, HBD 1, PSA 112.86, QED 0.12
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccc(F)cc5)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: WKCPOJBMNFSPJK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 684.62, ALogP 6.27, HBA 10, HBD 1, PSA 112.86, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccc(C)cc5)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: ZRHBIYUNDWMKDW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 11.21 nM (pChEMBL 7.949999809265137)
Descriptors: MW 680.66, ALogP 6.44, HBA 10, HBD 1, PSA 112.86, QED 0.12
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccccc5C(F)(F)F)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: ZVOYCTHEUYIRPQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 734.63, ALogP 7.15, HBA 10, HBD 1, PSA 112.86, QED 0.11