lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NC(=O)C1(Cl)CC(Cl)(Cl)C1)c1ccc(Br)cc1
InChIKey: WZKWCDRSJRDLPR-MRVPVSSYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 385.52, ALogP 4.57, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): C[C@@H](NC(=O)C1(C)CC(F)(F)C1)c1ccc(Br)cc1
InChIKey: ILRPZWLINQPOKW-SECBINFHSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 332.19, ALogP 4.06, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): C[C@@H](NC(=O)C1(Cl)CC(C)(Cl)C1)c1ccc(Br)cc1
InChIKey: SXOSGAFYZFFTEK-BZFQTPOWSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 365.1, ALogP 4.4, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): C[C@@H](NC(=O)[C@]1(C)C[C@](C)(Cl)C1)c1ccc(Br)cc1
InChIKey: XSURZDBTSSWRFF-KMUNFCNLSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 344.68, ALogP 4.42, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): C[C@@H](NC(=O)[C@]1(C)C[C@](Cl)(CCl)C1)c1ccc(Br)cc1
InChIKey: GHWOIRDPMOKWCX-VCTAVGKDSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 379.13, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): C[C@@H](NC(=O)[C@]1(C)C[C@@](Cl)(CCl)C1)c1ccc(Br)cc1
InChIKey: GHWOIRDPMOKWCX-KMUNFCNLSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 379.13, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): CC[C@]1(C(=O)N[C@H](C)c2ccc(Br)cc2)C[C@@](C)(Cl)C1
InChIKey: YXGCFDMUXBPNQU-LYRGGWFBSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 358.71, ALogP 4.81, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): C[C@@H](NC(=O)[C@]1(C)C[C@](C)(O)C1)c1ccc(Br)cc1
InChIKey: OQDPCGZROKBOIV-KMUNFCNLSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 326.23, ALogP 3.18, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): C[C@@H](NC(=O)[C@]1(C)C[C@@](C)(O)C1)c1ccc(Br)cc1
InChIKey: OQDPCGZROKBOIV-VCTAVGKDSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 326.23, ALogP 3.18, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): C#C[C@]1(O)C[C@@](C)(C(=O)N[C@H](C)c2ccc(Br)cc2)C1
InChIKey: CVYOJEXRZCBFKV-LYRGGWFBSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 336.23, ALogP 2.79, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): CC[C@]1(O)C[C@@](C)(C(=O)N[C@H](C)c2ccc(Br)cc2)C1
InChIKey: ZACJZNFOGXCIGL-LYRGGWFBSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 340.26, ALogP 3.57, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): C[C@@H](NC(=O)[C@]1(C)C[C@](C)(Cl)C1)c1ccc(Cl)cc1Cl
InChIKey: HSIXGMQSSKXAAP-ZWZTZDBGSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 334.67, ALogP 4.97, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): C[C@@H](NC(=O)[C@]1(C)C[C@](C)(Cl)C1)c1cccc2ccccc12
InChIKey: BQSDVJYVINAIPB-ZNOIYHFQSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 315.84, ALogP 4.81, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): C[C@@H](NC(=O)[C@]1(C)C[C@](C)(Cl)C1)c1ccc2ccccc2c1
InChIKey: GFYPTGUXPNWVLH-ZNOIYHFQSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 315.84, ALogP 4.81, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): COc1cc(Br)ccc1C(C)NC(=O)[C@]1(C)C[C@](C)(Cl)C1
InChIKey: WVFRCSYGBLGTBH-QEPHCTRTSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 374.71, ALogP 4.43, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): C[C@H](COc1cc(F)ccc1F)NC(=O)[C@]1(C)C[C@](C)(Cl)C1
InChIKey: LAQLQYUJXGLRHS-GTTSAUCSSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 331.79, ALogP 3.65, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)[C@]1(C(F)(F)F)C[C@@](C)(Cl)C1)c1ccc(Br)cc1
InChIKey: LEYXBSWEVKZDEW-FZQKWOKYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 398.65, ALogP 4.97, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): C[C@@H](NC(=O)[C@]1(C(F)(F)F)C[C@@](C)(Cl)C1)c1ccc(Cl)cc1
InChIKey: VOSDFABOXMDDFU-FZQKWOKYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 354.2, ALogP 4.86, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): C[C@@H](NC(=O)[C@]1(C(F)(F)F)C[C@@](C)(Cl)C1)c1ccc(Cl)cc1Cl
InChIKey: XRTYAOFTVIHRLN-WZYXQFPFSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 388.64, ALogP 5.51, HBA 1, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: UUNSCZJLURWBOY-NWDBFANRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration required for inhibition of HIV-1 integrase mediated 3'-end processing
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 1948.36
Compound (SMILES): COc1ccn2nc(S(=O)(=O)Nc3cccc(Cl)c3Cl)nc2n1
InChIKey: ALPOTYZYEKCUEM-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 374.21, ALogP 2.24, HBA 7, HBD 1, PSA 98.48, QED 0.75
Compound (SMILES): COc1ccn2nc(S(=O)(=O)Nc3ccccc3Br)nc2n1
InChIKey: VOCJEZGGPLTGLQ-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry
Measurement: Ki = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.21, ALogP 1.7, HBA 7, HBD 1, PSA 98.48, QED 0.74
Compound (SMILES): Cc1nc(C(F)(F)F)cc2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12
InChIKey: CBYZEHMTOIDXKM-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry
Measurement: Ki = 70600 nM (pChEMBL 4.150000095367432)
Descriptors: MW 393.3, ALogP 2.53, HBA 6, HBD 1, PSA 89.25, QED 0.69
Compound (SMILES): Cc1nc(C)n2nc(S(=O)(=O)Nc3ccccc3F)nc2c1Cl
InChIKey: WUGRYFYWKBJEIE-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry
Measurement: Ki = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 355.78, ALogP 2.33, HBA 6, HBD 1, PSA 89.25, QED 0.78
Compound (SMILES): Cc1cc2nc(S(=O)(=O)Nc3ccccc3F)nn2c(C)n1
InChIKey: MAHATXPSGDTLQS-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry
Measurement: Ki = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 321.34, ALogP 1.68, HBA 6, HBD 1, PSA 89.25, QED 0.79
Compound (SMILES): COC(=O)c1cccc(Cl)c1NS(=O)(=O)c1nc2c(Cl)c(C)nc(C)n2n1
InChIKey: LXKVRAOBSTVVOK-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 430.27, ALogP 2.64, HBA 8, HBD 1, PSA 115.55, QED 0.63
Compound (SMILES): Cc1nc(C(F)(F)F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nn12
InChIKey: IWIVAMOZIDHPGR-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry
Measurement: Ki = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.21, ALogP 3.56, HBA 6, HBD 1, PSA 89.25, QED 0.69
Compound (SMILES): Cc1cc2nc(S(=O)(=O)Nc3cc(Cl)ccc3C)nn2c(C)n1
InChIKey: ZCSRKJWIVPIKTL-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry
Measurement: Ki = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 351.82, ALogP 2.5, HBA 6, HBD 1, PSA 89.25, QED 0.78
Compound (SMILES): Cc1cc2nc(S(=O)(=O)Nc3cc(F)ccc3F)nn2c(C)n1
InChIKey: YWMBHCPNDXWVMZ-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry
Measurement: Ki = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.33, ALogP 1.82, HBA 6, HBD 1, PSA 89.25, QED 0.79
Compound (SMILES): COc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1
InChIKey: AURRGAZZXRJZGY-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry
Measurement: Ki = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 341.3, ALogP 1.21, HBA 7, HBD 1, PSA 98.48, QED 0.77
Compound (SMILES): COc1ccn2nc(S(=O)(=O)Nc3cc(F)ccc3F)nc2n1
InChIKey: QARWQBMAVPKNGD-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry
Measurement: Ki = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 341.3, ALogP 1.21, HBA 7, HBD 1, PSA 98.48, QED 0.77
Compound (SMILES): COc1ccn2nc(S(=O)(=O)Nc3ccccc3F)nc2n1
InChIKey: AWLHBCJOZZFZQT-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry
Measurement: Ki = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 323.31, ALogP 1.07, HBA 7, HBD 1, PSA 98.48, QED 0.77
Compound (SMILES): COC(=O)c1cccc(Cl)c1NS(=O)(=O)c1nc2nc(OC)ccn2n1
InChIKey: NQEJFIHDFYIORP-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 397.8, ALogP 1.37, HBA 9, HBD 1, PSA 124.78, QED 0.64
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(Nc4ccccc4)nc3C2)cc1
InChIKey: UKMUQDNLZFWJEH-UHFFFAOYSA-N
Target: 1-aminocyclopropane-1-carboxylate synthase 5 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q37001
Assay: Competitive inhibition of Arabidopsis thaliana recombinant ACS5 expressed in Escherichia coli (BL21) assessed as oxidation of ACC to ethylene by Lineweaver-Burk plot analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 345.4, ALogP 4.14, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): Cc1ccc(C2CC(=O)c3cnc(NC4CCCC4)nc3C2)cc1
InChIKey: CJYHAKUMNBQDAQ-UHFFFAOYSA-N
Target: 1-aminocyclopropane-1-carboxylate synthase 5 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q37001
Assay: Inhibition of Arabidopsis thaliana recombinant ACS5 expressed in Escherichia coli (BL21) assessed as oxidation of ACC to ethylene preincubated for 30 min measured after 10 min by gas chromatography
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 321.42, ALogP 4.05, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): CC1(C)CC(=O)c2cnc(NC3CCCC3)nc2C1
InChIKey: APMVGNPBLZECRV-UHFFFAOYSA-N
Target: 1-aminocyclopropane-1-carboxylate synthase 5 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q37001
Assay: Inhibition of Arabidopsis thaliana recombinant ACS5 expressed in Escherichia coli (BL21) assessed as oxidation of ACC to ethylene preincubated for 30 min measured after 10 min by gas chromatography
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 259.35, ALogP 2.99, HBA 4, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): CC1(C)CC(=O)c2cnc(Nc3ccccc3)nc2C1
InChIKey: HWIYZTJLAMSYNO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 267.33, ALogP 3.38, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): N#C/N=C1\NCCN1Cc1ccc(Cl)nc1
InChIKey: QNSLBNMSETUZJN-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]imidacloprid from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 235.68, ALogP 0.98, HBA 3, HBD 1, PSA 64.31, QED 0.61
Compound (SMILES): C[C@@H](NC(=O)C(C#N)C(C)(C)C)c1ccc(Cl)cc1Cl
InChIKey: YEJGPFZQLRMXOI-PKEIRNPWSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 313.23, ALogP 4.36, HBA 2, HBD 1, PSA 52.89, QED 0.9
Compound (SMILES): CC(C)C(C)(C#N)NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl
InChIKey: IUOKJNROJISWRO-MYHCZTBNSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 329.23, ALogP 3.82, HBA 3, HBD 1, PSA 62.12, QED 0.89
Compound (SMILES): C#CCN(CC#C)C(=O)CCl
InChIKey: WVECKRTXZJBQIJ-UHFFFAOYSA-N
Target: 3-ketoacyl-CoA synthase 20 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FG87
Assay: Inhibition of Arbidopsis thaliana C-terminal His-tagged At5g43760 expressed in Saccharomyces cerevisiae INVSc1 after 18 to 20 hr by GC/MS analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 169.61, ALogP 0.32, HBA 1, HBD 0, PSA 20.31, QED 0.44
Compound (SMILES): CCN(CC)C(=O)n1cnc(S(=O)(=O)c2c(C)cc(C)cc2C)n1
InChIKey: HFEJHAAIJZXXRE-UHFFFAOYSA-N
Target: 3-ketoacyl-CoA synthase 20 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FG87
Assay: Inhibition of Arbidopsis thaliana C-terminal His-tagged At5g43760 expressed in Saccharomyces cerevisiae INVSc1 after 18 to 20 hr by GC/MS analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.44, ALogP 2.35, HBA 6, HBD 0, PSA 85.16, QED 0.84
Compound (SMILES): Cc1onc(C(=O)NC(C)(C)C)c1C(=O)O
InChIKey: ARRRDERWZIVXBJ-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosynthetic electron transport at the PSII level in intact chloroplasts from Spinacia oleracea (spinach) leaves assessed as inhibition of in vitro activity by Hill reaction assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 226.23, ALogP 1.21, HBA 4, HBD 2, PSA 92.43, QED 0.79
Compound (SMILES): O=c1c2cn[nH]c2[nH]c(=S)n1-c1cccc(Cl)c1
InChIKey: KOTVXEYITOQIPY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.72, ALogP 2.42, HBA 4, HBD 2, PSA 66.47, QED 0.67
Compound (SMILES): O=c1c2cn[nH]c2[nH]c(=S)n1-c1ccccc1Cl
InChIKey: LSTGHYWASJWJHG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.72, ALogP 2.42, HBA 4, HBD 2, PSA 66.47, QED 0.67
Compound (SMILES): O=[N+]([O-])/C=C1\NCCN1Cc1cnc(Cl)s1
InChIKey: XKVCBURYVNLQRB-FNORWQNLSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Agonist activity at Periplaneta americana (American cockroach) nAChR in terminal abdominal ganglion assessed as assessed as inward current by tight-seal whole cell patch clamp method
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 260.71, ALogP 1.28, HBA 6, HBD 1, PSA 71.3, QED 0.65
Compound (SMILES): CCOc1cc(N2CC3=C(CCCC3)C2=O)c(Cl)cc1Cl
InChIKey: QIJLWVBFQWZRJH-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 326.22, ALogP 4.61, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CCOc1cc(N2CC3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: SCSRDNFIBCSKPY-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.77, ALogP 4.1, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CCCOc1cc(N2CC3=C(CCCC3)C2=O)c(Cl)cc1Cl
InChIKey: AIACJGQRMXXVBM-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 340.25, ALogP 5, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCCOc1cc(N2CC3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: AVZIGBDJQGNNJB-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 323.8, ALogP 4.49, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): C=CCOc1cc(N2CC3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: XGFWSJZLIKIRGM-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 321.78, ALogP 4.26, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C1C2=C(CCCC2)C(O)N1c1cc(O)c(Br)cc1F
InChIKey: ASVRSEQQMKRINU-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 342.16, ALogP 2.83, HBA 3, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): O=C1C2=C(CCCC2)C(O)N1c1cc(OCc2cccc(F)c2)c(Cl)cc1F
InChIKey: SXTYZJAGZOXQQJ-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 405.83, ALogP 4.73, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): O=C1C2=C(CCCC2)C(O)N1c1cc(OCc2cccc(Cl)c2)c(Cl)cc1F
InChIKey: FQQMMBHSFBSGBL-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 422.28, ALogP 5.25, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): C=CCOc1cc(N2C(=O)C3=C(CCCC3)C2O)c(Cl)cc1Cl
InChIKey: KBYKTNSLTRJARE-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 354.23, ALogP 4.09, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): C=CCOc1cc(N2C(=O)C3=C(CCCC3)C2O)c(F)cc1Cl
InChIKey: SVIBAYBSDBMSFD-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 337.78, ALogP 3.58, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): C=CCOC1C2=C(CCCC2)C(=O)N1c1cc(O)c(Br)cc1F
InChIKey: CKWHNDPTTWRRCM-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 382.23, ALogP 4.04, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): COC1C2=C(CCCC2)C(=O)N1c1cc(OCc2cccc(Cl)c2)c(Cl)cc1F
InChIKey: CSAXRSZAMAVNOQ-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 436.31, ALogP 5.9, HBA 3, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): COc1cc(N2C(=O)C3=C(CCCC3)C2OC)c(F)cc1Cl
InChIKey: LXMHMVANIPQRLB-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 325.77, ALogP 3.68, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): C=CCOC1C2=C(CCCC2)C(=O)N1c1cc(OCc2cccc(Cl)c2)c(Cl)cc1F
InChIKey: MOTITAPCCORKAT-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 462.35, ALogP 6.46, HBA 3, HBD 0, PSA 38.77, QED 0.44
Compound (SMILES): C=CCOc1cc(N2C(=O)C3=C(CCCC3)C2OCC=C)c(F)cc1Cl
InChIKey: WWQZMPJWEOBPBH-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 377.84, ALogP 4.79, HBA 3, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): C=CCOC1C2=C(CCCC2)C(=O)N1c1cc(OCC)c(Cl)cc1F
InChIKey: JIAGDTUDPXYRAB-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 365.83, ALogP 4.62, HBA 3, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C1NC(=O)c2cc(Cl)ccc21
InChIKey: BGJNRQSGJHVURK-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 87096.36 nM (pChEMBL 4.059999942779541)
Descriptors: MW 181.58, ALogP 1.22, HBA 2, HBD 1, PSA 46.17, QED 0.61
Compound (SMILES): COc1cc(N2C(=O)C3CCCCC3C2=O)c(F)cc1Cl
InChIKey: PPDJNYAZNSWLAP-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 311.74, ALogP 3.17, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CCOC(=O)COc1cc(N2C(=O)C3CCCCC3C2=O)c(F)cc1Cl
InChIKey: SFRFSTUEZLYBAH-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 383.8, ALogP 3.1, HBA 5, HBD 0, PSA 72.91, QED 0.58
Compound (SMILES): CCOC(=O)C(C)Oc1cc(N2C(=O)C3CCCCC3C2=O)c(F)cc1Cl
InChIKey: FZNRPVAJCDOIBM-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 397.83, ALogP 3.49, HBA 5, HBD 0, PSA 72.91, QED 0.56
Compound (SMILES): O=C1C2CCCCC2C(O)N1c1cc(OC2CCCC2)c(Cl)cc1F
InChIKey: WVRMSBDYZOMFDZ-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 367.85, ALogP 4.27, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CC(C)Oc1cc(N2C(=O)C3CCCCC3C2O)c(F)cc1Cl
InChIKey: MMUUDHLSBKLFHY-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 341.81, ALogP 3.74, HBA 3, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): CCOC(=O)C(C)Oc1cc(N2C(=O)C3CCCCC3C2O)c(F)cc1Cl
InChIKey: UXOCOOGEWMHURA-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 399.85, ALogP 3.28, HBA 5, HBD 1, PSA 76.07, QED 0.77
Compound (SMILES): C#COc1cc(N2C(=O)C3CCCCC3C2O)c(F)cc1Cl
InChIKey: FJTXOUOURYBNKV-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 323.75, ALogP 2.92, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): C=CCOc1cc(N2C(=O)C3CCCCC3C2O)c(F)cc1Cl
InChIKey: VANNMLGJHZFZDG-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 339.79, ALogP 3.52, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CC(C)Oc1cc(N2CC3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: VKVNUKCSFHAYTM-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 323.8, ALogP 4.48, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): Nc1cc(N2CC3=C(CCCC3)C2=O)ccc1Cl
InChIKey: HIMZITIQHUOOAJ-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 262.74, ALogP 3.14, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): O=C(/N=C1/N(CCCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N\C(=O)C(F)(F)F)CCN1Cc1ccc(Cl)nc1)C(F)(F)F
InChIKey: CZXGFCAYVVXWLU-HEPSPIFKSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]IMI from Musca domestica (house fly) brain nicotinic acetylcholine receptor
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 723.55, ALogP 5.95, HBA 4, HBD 0, PSA 97.6, QED 0.14
Compound (SMILES): O=C(/N=C1/N(CCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N/C(=O)C(F)(F)F)CCN1Cc1ccc(Cl)nc1)C(F)(F)F
InChIKey: OJCUFAQXRSDDTI-KPZCBJDLSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]IMI from Musca domestica (house fly) brain nicotinic acetylcholine receptor
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 709.52, ALogP 5.56, HBA 4, HBD 0, PSA 97.6, QED 0.16
Compound (SMILES): O=C(/N=C1/N(CCCCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N/C(=O)C(F)(F)F)CCN1Cc1ccc(Cl)nc1)C(F)(F)F
InChIKey: ULHNZITWDHMBKD-QMMCXANNSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]IMI from Musca domestica (house fly) brain nicotinic acetylcholine receptor
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 695.5, ALogP 5.17, HBA 4, HBD 0, PSA 97.6, QED 0.18
Compound (SMILES): CC(C)(CCN1CCN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-])CCN1CCN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-]
InChIKey: STRMCUCFXKFYOH-WTMPVAMOSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]IMI from Musca domestica (house fly) brain nicotinic acetylcholine receptor
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 607.5, ALogP 3.62, HBA 6, HBD 0, PSA 149.74, QED 0.2
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-])OCCOC(=O)CN1CCN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-]
InChIKey: ITSWIWMEQDUFGP-HCTXVGCHSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]IMI from Musca domestica (house fly) brain nicotinic acetylcholine receptor
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 653.44, ALogP 0.9, HBA 10, HBD 0, PSA 202.34, QED 0.1
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1
InChIKey: PQTBTIFWAXVEPB-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana HPPD expressed in Escherichia coli JM105 using 4-HPP as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by HPLC analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 328.77, ALogP 1.86, HBA 5, HBD 0, PSA 85.35, QED 0.62
Compound (SMILES): NCCCCCCNCC(N)=O
InChIKey: IHPHLKZCRSMOLI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity to MAOA (unknown origin) using 7-(3-amino-propoxy)-coumarin as substrate after 3 hr by spectrofluorometric analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 173.26, ALogP -0.42, HBA 3, HBD 3, PSA 81.14, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCNCC(N)=O
InChIKey: MAGMOHJZNSJNJC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity to MAOA (unknown origin) using 7-(3-amino-propoxy)-coumarin as substrate after 3 hr by spectrofluorometric analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 273.38, ALogP 1.15, HBA 4, HBD 3, PSA 93.45, QED 0.55
Compound (SMILES): Br.CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.O.O.O
InChIKey: LACQPOBCQQPVIT-SEYKEWMNSA-N
Target: Muscarinic acetylcholine receptor DM1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P16395
Assay: Displacement of [3H]AF-DX 384 from Drosophila melanogaster mAChR by scintillation counting
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1Cl
InChIKey: ASWCHXLMADGNSY-CMDGGOBGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level pre-treated 5 mins before capsaicin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.72, ALogP 3.9, HBA 3, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): CC(C)c1ccc(NC(=O)N(C)C)cc1
InChIKey: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Marchantia polymorpha
UniProt: P06402
Assay: Inhibition of photosystem II mediated electron transport in Marchantia polymorpha PA cells assessed as fluorescence in chlorophyll after 10 min
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 206.29, ALogP 2.9, HBA 1, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CC(N=C=S)c1ccccc1
InChIKey: QQCJPTVZIZVKEZ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 163.24, ALogP 2.85, HBA 2, HBD 0, PSA 12.36, QED 0.48
Compound (SMILES): O=[N+]([O-])/N=C1\NCCN1Cc1cnc(Cl)s1
InChIKey: OWRSHPAYDYCHSJ-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 90 min by filter binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 261.69, ALogP 0.75, HBA 4, HBD 1, PSA 83.66, QED 0.64
Compound (SMILES): C#CCCOP(=O)(O)OP(=O)(O)O
InChIKey: GYFWQGOZWDTPGX-UHFFFAOYSA-N
Target: 4-hydroxy-3-methylbut-2-enyl diphosphate reductase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O67625
Assay: Inhibition of Aquifex aeolicus IspH expressed in Escherichia coli BL21 (DE3) using HMBPP substrate
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 230.05, ALogP 0.24, HBA 4, HBD 3, PSA 113.29, QED 0.35
Compound (SMILES): O=P(O)(O)OP(=O)(O)OCCc1cccnc1
InChIKey: SMIWJXJRPPYIHA-UHFFFAOYSA-N
Target: 4-hydroxy-3-methylbut-2-enyl diphosphate reductase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O67625
Assay: Inhibition of Aquifex aeolicus IspH expressed in Escherichia coli BL21 (DE3) using HMBPP substrate
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 283.11, ALogP 0.85, HBA 5, HBD 3, PSA 126.18, QED 0.66
Compound (SMILES): CC(C)CC(C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F
InChIKey: PFFIDZXUXFLSSR-UHFFFAOYSA-N
Target: Succinate-ubiquinone oxidoreductase (PROTEIN COMPLEX), Sus scrofa
UniProt: D0VWV4
Assay: Inhibition of porcine heart SQR in SCR complex assessed as reduction in ubiquinol-cytochrome c reductase (complex 3) activity by measuring cytochrome c level using succinate and DCIP substrate at 23 degC by spectrophotometry
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 359.42, ALogP 4.9, HBA 4, HBD 1, PSA 46.92, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: UUNSCZJLURWBOY-NWDBFANRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration required for inhibition of HIV-1 integrase mediated strand transfer
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 1948.36
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(Nc4ccccc4)nc3C2)cc1
InChIKey: UKMUQDNLZFWJEH-UHFFFAOYSA-N
Target: 1-aminocyclopropane-1-carboxylate synthase 5 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q37001
Assay: Inhibition of Arabidopsis thaliana recombinant ACS5 expressed in Escherichia coli (BL21) assessed as oxidation of ACC to ethylene preincubated for 30 min measured after 10 min by gas chromatography
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 345.4, ALogP 4.14, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): CC1(C)CC(=O)c2cnc(Nc3ccccc3)nc2C1
InChIKey: HWIYZTJLAMSYNO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 267.33, ALogP 3.38, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): C#CCN(CC#C)C(=O)CCl
InChIKey: WVECKRTXZJBQIJ-UHFFFAOYSA-N
Target: 3-ketoacyl-CoA synthase 18 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q38860
Assay: Inhibition of Arbidopsis thaliana C-terminal His-tagged FAE1 expressed in Saccharomyces cerevisiae INVSc1 after 18 to 20 hr by GC/MS analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 169.61, ALogP 0.32, HBA 1, HBD 0, PSA 20.31, QED 0.44
Compound (SMILES): CCN(CC)C(=O)n1cnc(S(=O)(=O)c2c(C)cc(C)cc2C)n1
InChIKey: HFEJHAAIJZXXRE-UHFFFAOYSA-N
Target: 3-ketoacyl-CoA synthase 18 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q38860
Assay: Inhibition of Arbidopsis thaliana C-terminal His-tagged FAE1 expressed in Saccharomyces cerevisiae INVSc1 after 18 to 20 hr by GC/MS analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.44, ALogP 2.35, HBA 6, HBD 0, PSA 85.16, QED 0.84
Compound (SMILES): O=c1c2cn[nH]c2[nH]c(=S)n1-c1cccc(Cl)c1
InChIKey: KOTVXEYITOQIPY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.72, ALogP 2.42, HBA 4, HBD 2, PSA 66.47, QED 0.67
Compound (SMILES): O=c1c2cn[nH]c2[nH]c(=S)n1-c1ccccc1Cl
InChIKey: LSTGHYWASJWJHG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 278.72, ALogP 2.42, HBA 4, HBD 2, PSA 66.47, QED 0.67
Compound (SMILES): CCOc1cc(N2CC3=C(CCCC3)C2=O)c(Cl)cc1Cl
InChIKey: QIJLWVBFQWZRJH-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 326.22, ALogP 4.61, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CCOc1cc(N2CC3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: SCSRDNFIBCSKPY-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.77, ALogP 4.1, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CCCOc1cc(N2CC3=C(CCCC3)C2=O)c(Cl)cc1Cl
InChIKey: AIACJGQRMXXVBM-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 340.25, ALogP 5, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCCOc1cc(N2CC3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: AVZIGBDJQGNNJB-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 323.8, ALogP 4.49, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): C=CCOc1cc(N2CC3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: XGFWSJZLIKIRGM-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 321.78, ALogP 4.26, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C1C2=C(CCCC2)C(O)N1c1cc(O)c(Br)cc1F
InChIKey: ASVRSEQQMKRINU-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 19350 nM (pChEMBL 4.710000038146973)
Descriptors: MW 342.16, ALogP 2.83, HBA 3, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): O=C1C2=C(CCCC2)C(O)N1c1cc(OCc2cccc(F)c2)c(Cl)cc1F
InChIKey: SXTYZJAGZOXQQJ-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 405.83, ALogP 4.73, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): O=C1C2=C(CCCC2)C(O)N1c1cc(OCc2cccc(Cl)c2)c(Cl)cc1F
InChIKey: FQQMMBHSFBSGBL-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 422.28, ALogP 5.25, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): C=CCOc1cc(N2C(=O)C3=C(CCCC3)C2O)c(Cl)cc1Cl
InChIKey: KBYKTNSLTRJARE-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 354.23, ALogP 4.09, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): C=CCOc1cc(N2C(=O)C3=C(CCCC3)C2O)c(F)cc1Cl
InChIKey: SVIBAYBSDBMSFD-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 337.78, ALogP 3.58, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): C=CCOC1C2=C(CCCC2)C(=O)N1c1cc(O)c(Br)cc1F
InChIKey: CKWHNDPTTWRRCM-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 41350 nM (pChEMBL 4.380000114440918)
Descriptors: MW 382.23, ALogP 4.04, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): COC1C2=C(CCCC2)C(=O)N1c1cc(OCc2cccc(Cl)c2)c(Cl)cc1F
InChIKey: CSAXRSZAMAVNOQ-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 436.31, ALogP 5.9, HBA 3, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): COc1cc(N2C(=O)C3=C(CCCC3)C2OC)c(F)cc1Cl
InChIKey: LXMHMVANIPQRLB-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 325.77, ALogP 3.68, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): C=CCOC1C2=C(CCCC2)C(=O)N1c1cc(OCc2cccc(Cl)c2)c(Cl)cc1F
InChIKey: MOTITAPCCORKAT-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 66580 nM (pChEMBL 4.179999828338623)
Descriptors: MW 462.35, ALogP 6.46, HBA 3, HBD 0, PSA 38.77, QED 0.44
Compound (SMILES): C=CCOc1cc(N2C(=O)C3=C(CCCC3)C2OCC=C)c(F)cc1Cl
InChIKey: WWQZMPJWEOBPBH-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 33130 nM (pChEMBL 4.480000019073486)
Descriptors: MW 377.84, ALogP 4.79, HBA 3, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): C=CCOC1C2=C(CCCC2)C(=O)N1c1cc(OCC)c(Cl)cc1F
InChIKey: JIAGDTUDPXYRAB-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 365.83, ALogP 4.62, HBA 3, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C1NC(=O)c2cc(Cl)ccc21
InChIKey: BGJNRQSGJHVURK-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 87870 nM (pChEMBL 4.059999942779541)
Descriptors: MW 181.58, ALogP 1.22, HBA 2, HBD 1, PSA 46.17, QED 0.61
Compound (SMILES): COc1cc(N2C(=O)C3CCCCC3C2=O)c(F)cc1Cl
InChIKey: PPDJNYAZNSWLAP-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 311.74, ALogP 3.17, HBA 3, HBD 0, PSA 46.61, QED 0.79