lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCN(c2nc(NCc3cnc4ccccc4c3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: CTNRCYKVGGRNOG-UHFFFAOYSA-N
Target: P2X2/P2X3 receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity at rat P2X2/3 expressed in HEK-293 cells assessed as inhibition of the intracellular calcium increase after 30 to 40 mins by FLIPR assay
Measurement: IC50 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 459.55, ALogP 2.67, HBA 7, HBD 1, PSA 94.56, QED 0.63
Compound (SMILES): Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccc(S(=O)(=O)O)cc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2cc(S(=O)(=O)O)ccc12
InChIKey: SNXAXOIRGVVISE-FDEKBVFPSA-N
Target: Sentrin-specific protease 1/Small ubiquitin-related modifier 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0U3
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 838.88, ALogP 7.15, HBA 14, HBD 6, PSA 318.96, QED 0.03
Compound (SMILES): Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccc(S(=O)(=O)O)cc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2cc(S(=O)(=O)O)ccc12
InChIKey: SNXAXOIRGVVISE-FDEKBVFPSA-N
Target: Sentrin-specific protease 2/Small ubiquitin-related modifier 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HC62
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 838.88, ALogP 7.15, HBA 14, HBD 6, PSA 318.96, QED 0.03
Compound (SMILES): Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccc(S(=O)(=O)O)cc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2cc(S(=O)(=O)O)ccc12
InChIKey: SNXAXOIRGVVISE-FDEKBVFPSA-N
Target: Sentrin-specific protease 2/Small ubiquitin-related modifier 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HC62
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 838.88, ALogP 7.15, HBA 14, HBD 6, PSA 318.96, QED 0.03
Compound (SMILES): O=[N+]([O-])/N=C1/N(CCCOCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N\[N+](=O)[O-])CCN1Cc1ccc(Cl)nc1
InChIKey: AAWRCBWYNSEVTD-HONQWNAWSA-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 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 609.48, ALogP 2.61, HBA 7, HBD 0, PSA 158.97, QED 0.13
Compound (SMILES): O=[N+]([O-])/N=C1/N(CCOCCN2CCN(Cc3ccc(Cl)nc3)/C2=N\[N+](=O)[O-])CCN1Cc1ccc(Cl)nc1
InChIKey: WRHNDJITRHOSBE-ZDSKVHJSSA-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 581.42, ALogP 1.83, HBA 7, HBD 0, PSA 158.97, QED 0.16
Compound (SMILES): O=[N+]([O-])/N=C1\N(Cc2ccc(Cl)nc2)CCN1Cc1ccc(CN2CCN(Cc3ccc(Cl)nc3)/C2=N\[N+](=O)[O-])s1
InChIKey: CWUFWAMBOVQRTB-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 619.49, ALogP 3.58, HBA 7, HBD 0, PSA 149.74, QED 0.19
Compound (SMILES): O=[N+]([O-])/N=C1\N(Cc2ccc(Cl)nc2)CCN1Cc1ccc(CN2CCN(Cc3ccc(Cl)nc3)/C2=N\[N+](=O)[O-])o1
InChIKey: NJUOMYTUHSMITF-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 603.43, ALogP 3.11, HBA 7, HBD 0, PSA 162.88, QED 0.19
Compound (SMILES): O=[N+]([O-])/N=C1\N(Cc2ccc(Cl)nc2)CCN1Cc1cncc(CN2CCN(Cc3ccc(Cl)nc3)/C2=N\[N+](=O)[O-])c1
InChIKey: OKMFNMVAOMPGDC-UXPPBCCBSA-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 614.45, ALogP 2.91, HBA 7, HBD 0, PSA 162.63, QED 0.19
Compound (SMILES): O=[N+]([O-])/N=C1\N(Cc2ccc(Cl)nc2)CCN1Cc1cccc(CN2CCN(Cc3ccc(Cl)nc3)/C2=N\[N+](=O)[O-])n1
InChIKey: NEUIRFPCOZCRBP-UXPPBCCBSA-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 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 614.45, ALogP 2.91, HBA 7, HBD 0, PSA 162.63, QED 0.19
Compound (SMILES): O=[N+]([O-])/N=C1\N(Cc2ccc(Cl)nc2)CCN1Cc1ccccc1-c1ccccc1CN1CCN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-]
InChIKey: OXYDYOBQQGDPCW-CBSZVXRSSA-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 689.56, ALogP 5.18, HBA 6, HBD 0, PSA 149.74, QED 0.12
Compound (SMILES): O=[N+]([O-])/N=C1/N(Cc2ccc(Cc3ccc(CN4CCN(Cc5ccc(Cl)nc5)/C4=N\[N+](=O)[O-])cc3)cc2)CCN1Cc1ccc(Cl)nc1
InChIKey: JZJWGYOBTIWNQF-VDUYVMHVSA-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 703.59, ALogP 5.11, HBA 6, HBD 0, PSA 149.74, QED 0.11
Compound (SMILES): O=[N+]([O-])/N=C1\N(Cc2ccc(Cl)nc2)CCN1Cc1cccc(CN2CCN(Cc3ccc(Cl)nc3)/C2=N\[N+](=O)[O-])c1
InChIKey: MQBUSAOPFBSBFZ-WVMMTVHUSA-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 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 613.47, ALogP 3.51, HBA 6, HBD 0, PSA 149.74, QED 0.19
Compound (SMILES): O=C(/N=C1/N(CCCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N/C(=O)C(F)(F)F)CCN1Cc1ccc(Cl)nc1)C(F)(F)F
InChIKey: NQCLCNDSPHMVDW-XKLJWPJGSA-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 681.47, ALogP 4.78, HBA 4, HBD 0, PSA 97.6, QED 0.2
Compound (SMILES): O=c1sc(Nc2cccc(C(F)(F)F)c2)nc2[nH]ncc12
InChIKey: BWNPSDQNMDMGJQ-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 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 312.28, ALogP 3.14, HBA 5, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): O=c1sc(Nc2ccc(Br)cc2)nc2[nH]ncc12
InChIKey: HBRXTNRMKOFFHA-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 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 323.18, ALogP 2.89, HBA 5, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): O=c1sc(Nc2ccc(Cl)cc2)nc2[nH]ncc12
InChIKey: GSVRKOTZZJGIEX-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 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 278.72, ALogP 2.78, HBA 5, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): O=c1sc(Nc2cccc(Cl)c2)nc2[nH]ncc12
InChIKey: KOPHHOYHLXKSJI-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 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 278.72, ALogP 2.78, HBA 5, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): O=c1sc(Nc2ccccc2Cl)nc2[nH]ncc12
InChIKey: JXNUYZPBHARKFM-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 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 278.72, ALogP 2.78, HBA 5, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): O=c1sc(NCc2ccccc2)nc2[nH]ncc12
InChIKey: HEKBVKQVBGOLQN-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 = 10789.47 nM (pChEMBL 4.96999979019165)
Descriptors: MW 258.31, ALogP 1.99, HBA 5, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): O=c1sc(NC2CCCCC2)nc2[nH]ncc12
InChIKey: MAOMEXJLKRUVDP-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 = 66527.32 nM (pChEMBL 4.179999828338623)
Descriptors: MW 250.33, ALogP 2.12, HBA 5, HBD 2, PSA 70.67, QED 0.86
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc3[nH]ncc3c(=S)s2)c1
InChIKey: DFRGBNARIKHBBH-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 = 2779.71 nM (pChEMBL 5.559999942779541)
Descriptors: MW 328.34, ALogP 4.51, HBA 5, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): S=c1sc(Nc2ccc(Br)cc2)nc2[nH]ncc12
InChIKey: IVIYXRQJQTVGSH-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 = 6053.41 nM (pChEMBL 5.21999979019165)
Descriptors: MW 339.24, ALogP 4.25, HBA 5, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): S=c1sc(Nc2ccc(Cl)cc2)nc2[nH]ncc12
InChIKey: AIUSAKAQEJOSHE-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 = 21281.39 nM (pChEMBL 4.670000076293945)
Descriptors: MW 294.79, ALogP 4.15, HBA 5, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): S=c1sc(Nc2cccc(Cl)c2)nc2[nH]ncc12
InChIKey: AIPLSADIDLTQGA-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 = 15310.87 nM (pChEMBL 4.820000171661377)
Descriptors: MW 294.79, ALogP 4.15, HBA 5, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): S=c1sc(Nc2ccccc2Cl)nc2[nH]ncc12
InChIKey: SWTSRIUDHQVORQ-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 = 43052.66 nM (pChEMBL 4.369999885559082)
Descriptors: MW 294.79, ALogP 4.15, HBA 5, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): CCNc1nc2[nH]ncc2c(=S)s1
InChIKey: UBZNGSQPJUTNAU-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 = 10690.55 nM (pChEMBL 4.96999979019165)
Descriptors: MW 212.3, ALogP 2.18, HBA 5, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): CCCCNc1nc2[nH]ncc2c(=S)s1
InChIKey: AGOJJPWEBZAKIE-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 = 2673.01 nM (pChEMBL 5.570000171661377)
Descriptors: MW 240.36, ALogP 2.96, HBA 5, HBD 2, PSA 53.6, QED 0.64
Compound (SMILES): S=c1sc(NCc2ccccc2)nc2[nH]ncc12
InChIKey: IZOKCGBFUDFHDW-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 = 2837.92 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.37, ALogP 3.36, HBA 5, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): S=c1sc(NC2CCCCC2)nc2[nH]ncc12
InChIKey: XQTDWDZGSPBOIW-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 = 639.73 nM (pChEMBL 6.190000057220459)
Descriptors: MW 266.4, ALogP 3.49, HBA 5, HBD 2, PSA 53.6, QED 0.82
Compound (SMILES): CN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C
InChIKey: CAWXEEYDBZRFPE-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 = 109.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 252.32, ALogP 0.51, HBA 6, HBD 0, PSA 60.13, QED 0.77
Compound (SMILES): CCC(C)n1c(=O)[nH]c2cc(C)nn2c1=O
InChIKey: RQIQFYMKZROAMW-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 = 2600.16 nM (pChEMBL 5.579999923706055)
Descriptors: MW 222.25, ALogP 0.46, HBA 5, HBD 1, PSA 72.16, QED 0.8
Compound (SMILES): CCn1c(=O)[nH]c2cc(C)nn2c1=O
InChIKey: ALSBBIQZDFHXHL-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 = 31988.95 nM (pChEMBL 4.5)
Descriptors: MW 194.19, ALogP -0.49, HBA 5, HBD 1, PSA 72.16, QED 0.67
Compound (SMILES): CCCCn1c(=O)[nH]c2cc(C)nn2c1=O
InChIKey: TVXWTROIVJKTSR-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 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 222.25, ALogP 0.29, HBA 5, HBD 1, PSA 72.16, QED 0.81
Compound (SMILES): Cc1cc2[nH]c(=O)n(Cc3ccccc3)c(=O)n2n1
InChIKey: ASWFSKFSACKPJK-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 = 41975.9 nM (pChEMBL 4.380000114440918)
Descriptors: MW 256.26, ALogP 0.54, HBA 5, HBD 1, PSA 72.16, QED 0.73
Compound (SMILES): Cc1cc2[nH]c(=O)n(C3CCCCC3)c(=O)n2n1
InChIKey: FDPYXGVPHRWCLA-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 = 319.89 nM (pChEMBL 6.5)
Descriptors: MW 248.29, ALogP 1, HBA 5, HBD 1, PSA 72.16, QED 0.82
Compound (SMILES): CC/N=c1/sc(=O)[nH]c2cc(C)nn12
InChIKey: KWFCSTISDGNRBW-VQHVLOKHSA-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 = 2897.34 nM (pChEMBL 5.539999961853027)
Descriptors: MW 210.26, ALogP 0.31, HBA 5, HBD 1, PSA 62.52, QED 0.74
Compound (SMILES): CCCC/N=c1/sc(=O)[nH]c2cc(C)nn12
InChIKey: UNGVUBZUWZKKSM-PKNBQFBNSA-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 = 570.16 nM (pChEMBL 6.239999771118164)
Descriptors: MW 238.32, ALogP 1.09, HBA 5, HBD 1, PSA 62.52, QED 0.81
Compound (SMILES): CCOP(=O)(OCC)SCCCCCCCCN1C(=O)c2ccccc2C1=O
InChIKey: LBUJBVTUEAMMBQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Musca domestica
UniProt: Q7YWJ9
Assay: Inhibition of acetylcholinesterase in Musca domestica (house fly) brain by Ellman's method
Measurement: IC50 = 13840 nM (pChEMBL 4.860000133514404)
Descriptors: MW 427.5, ALogP 5.54, HBA 6, HBD 0, PSA 72.91, QED 0.22
Compound (SMILES): CCOP(=O)(OCC)SCCCCCCCCCN1C(=O)c2ccccc2C1=O
InChIKey: FFTQHUXIDSNTFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P07140
Assay: Inhibition of acetylcholinesterase in Drosophila melanogaster brain by Ellman's method
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 441.53, ALogP 5.93, HBA 6, HBD 0, PSA 72.91, QED 0.19
Compound (SMILES): CCOP(=O)(OCC)SCCCCCCCCCCN1C(=O)c2ccccc2C1=O
InChIKey: XUWKCSYPGGIVKR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Musca domestica
UniProt: Q7YWJ9
Assay: Inhibition of acetylcholinesterase in Musca domestica (house fly) brain by Ellman's method
Measurement: IC50 = 80920 nM (pChEMBL 4.090000152587891)
Descriptors: MW 455.56, ALogP 6.32, HBA 6, HBD 0, PSA 72.91, QED 0.17
Compound (SMILES): CCOP(=O)(OCC)SCCCSP(=O)(OCC)OCC
InChIKey: PZDOWCZNZUHZRY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Musca domestica
UniProt: Q7YWJ9
Assay: Inhibition of acetylcholinesterase in Musca domestica (house fly) brain by Ellman's method
Measurement: IC50 = 32440 nM (pChEMBL 4.489999771118164)
Descriptors: MW 380.41, ALogP 5.21, HBA 8, HBD 0, PSA 71.06, QED 0.3
Compound (SMILES): Cc1cc2[nH]c(=O)s/c(=N/Cc3ccccc3)n2n1
InChIKey: QBRJGROIDKOQIU-WYMLVPIESA-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 = 17988.71 nM (pChEMBL 4.75)
Descriptors: MW 272.33, ALogP 1.49, HBA 5, HBD 1, PSA 62.52, QED 0.77
Compound (SMILES): Cc1cc2[nH]c(=O)s/c(=N/C3CCCCC3)n2n1
InChIKey: XOZFBXFTKNCESN-ACCUITESSA-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 = 209.89 nM (pChEMBL 6.679999828338623)
Descriptors: MW 264.35, ALogP 1.63, HBA 5, HBD 1, PSA 62.52, QED 0.85
Compound (SMILES): O=P(O)(O)C(Nc1cccc(Cl)c1Cl)P(=O)(O)O
InChIKey: MHZIAHXWTPYINE-UHFFFAOYSA-N
Target: Glutamine synthetase, chloroplastic (SINGLE PROTEIN), Zea mays
UniProt: P25462
Assay: Inhibition of Zea mays cv. Jeff (maize) leaf glutamine synthetase using L-glutamate as substrate assessed as inorganic phosphate production after 20 min by malachite green assay relative to control
Measurement: IC50 = 12793.81 nM (pChEMBL 4.889999866485596)
Descriptors: MW 336, ALogP 2.04, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=P(O)(O)C(Nc1cc(Cl)ccc1Cl)P(=O)(O)O
InChIKey: VLVPKMQLPUGWRC-UHFFFAOYSA-N
Target: Glutamine synthetase, chloroplastic (SINGLE PROTEIN), Zea mays
UniProt: P25462
Assay: Inhibition of Zea mays cv. Jeff (maize) leaf glutamine synthetase using L-glutamate as substrate assessed as inorganic phosphate production after 20 min by malachite green assay relative to control
Measurement: IC50 = 39174.19 nM (pChEMBL 4.409999847412109)
Descriptors: MW 336, ALogP 2.04, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=P(O)(O)C(Nc1c(Cl)cccc1Cl)P(=O)(O)O
InChIKey: KGPZOMGTNDRRAI-UHFFFAOYSA-N
Target: Glutamine synthetase, chloroplastic (SINGLE PROTEIN), Zea mays
UniProt: P25462
Assay: Inhibition of Zea mays cv. Jeff (maize) leaf glutamine synthetase using L-glutamate as substrate assessed as inorganic phosphate production after 20 min by malachite green assay relative to control
Measurement: IC50 = 14996.85 nM (pChEMBL 4.820000171661377)
Descriptors: MW 336, ALogP 2.04, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): Cc1cc(C)cc(NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: CYEJULOSUMIQTQ-UHFFFAOYSA-N
Target: Glutamine synthetase, chloroplastic (SINGLE PROTEIN), Zea mays
UniProt: P25462
Assay: Inhibition of Zea mays cv. Jeff (maize) leaf glutamine synthetase using L-glutamate as substrate assessed as inorganic phosphate production after 20 min by malachite green assay relative to control
Measurement: IC50 = 55975.76 nM (pChEMBL 4.25)
Descriptors: MW 295.17, ALogP 1.35, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): CCOP(=O)(OCC)SCCCCSP(=O)(OCC)OCC
InChIKey: ZTKWGESWIBSOPZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P07140
Assay: Inhibition of acetylcholinesterase in Drosophila melanogaster brain by Ellman's method
Measurement: IC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 394.43, ALogP 5.6, HBA 8, HBD 0, PSA 71.06, QED 0.26
Compound (SMILES): CCOP(=O)(OCC)SCCCCCSP(=O)(OCC)OCC
InChIKey: KZROMZCICLWKQK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P07140
Assay: Inhibition of acetylcholinesterase in Drosophila melanogaster brain by Ellman's method
Measurement: IC50 = 12340 nM (pChEMBL 4.909999847412109)
Descriptors: MW 408.46, ALogP 5.99, HBA 8, HBD 0, PSA 71.06, QED 0.23
Compound (SMILES): CCOP(=O)(OCC)SCCCCCCSP(=O)(OCC)OCC
InChIKey: VUEPZCBFZYCVMA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Musca domestica
UniProt: Q7YWJ9
Assay: Inhibition of acetylcholinesterase in Musca domestica (house fly) brain by Ellman's method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.49, ALogP 6.38, HBA 8, HBD 0, PSA 71.06, QED 0.2
Compound (SMILES): CCOP(=O)(OCC)SCCCCCCCSP(=O)(OCC)OCC
InChIKey: HVVUOALSQBMUMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P07140
Assay: Inhibition of acetylcholinesterase in Drosophila melanogaster brain by Ellman's method
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 436.51, ALogP 6.77, HBA 8, HBD 0, PSA 71.06, QED 0.17
Compound (SMILES): CCOP(=O)(OCC)SCCCCCCCCSP(=O)(OCC)OCC
InChIKey: SQPJEYFWFWRQGM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P07140
Assay: Inhibition of acetylcholinesterase in Drosophila melanogaster brain by Ellman's method
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 450.54, ALogP 7.16, HBA 8, HBD 0, PSA 71.06, QED 0.15
Compound (SMILES): CCOP(=O)(OCC)SCCCCCCCCCSP(=O)(OCC)OCC
InChIKey: RFLAKLPDKRJBNX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P07140
Assay: Inhibition of acetylcholinesterase in Drosophila melanogaster brain by Ellman's method
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 464.57, ALogP 7.55, HBA 8, HBD 0, PSA 71.06, QED 0.14
Compound (SMILES): CCOP(=O)(OCC)SCCCCCCCCCCSP(=O)(OCC)OCC
InChIKey: PXYLKSPZXNBOGO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P07140
Assay: Inhibition of acetylcholinesterase in Drosophila melanogaster brain by Ellman's method
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 478.59, ALogP 7.94, HBA 8, HBD 0, PSA 71.06, QED 0.12
Compound (SMILES): CCOP(=O)(OCC)SCCCN1C(=O)c2ccccc2C1=O
InChIKey: QBOYFUNEVAOEDI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P07140
Assay: Inhibition of acetylcholinesterase in Drosophila melanogaster brain by Ellman's method
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 357.37, ALogP 3.59, HBA 6, HBD 0, PSA 72.91, QED 0.38
Compound (SMILES): CCOP(=O)(OCC)SCCCCN1C(=O)c2ccccc2C1=O
InChIKey: ZCPLATPMENEVQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Musca domestica
UniProt: Q7YWJ9
Assay: Inhibition of acetylcholinesterase in Musca domestica (house fly) brain by Ellman's method
Measurement: IC50 = 25770 nM (pChEMBL 4.590000152587891)
Descriptors: MW 371.4, ALogP 3.98, HBA 6, HBD 0, PSA 72.91, QED 0.35
Compound (SMILES): CCOP(=O)(OCC)SCCCCCN1C(=O)c2ccccc2C1=O
InChIKey: LDBYELVZNVROCO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P07140
Assay: Inhibition of acetylcholinesterase in Drosophila melanogaster brain by Ellman's method
Measurement: IC50 = 12340 nM (pChEMBL 4.909999847412109)
Descriptors: MW 385.42, ALogP 4.37, HBA 6, HBD 0, PSA 72.91, QED 0.32
Compound (SMILES): CCOP(=O)(OCC)SCCCCCCN1C(=O)c2ccccc2C1=O
InChIKey: BGOCFQMFHYPMOD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Musca domestica
UniProt: Q7YWJ9
Assay: Inhibition of acetylcholinesterase in Musca domestica (house fly) brain by Ellman's method
Measurement: IC50 = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 399.45, ALogP 4.76, HBA 6, HBD 0, PSA 72.91, QED 0.29
Compound (SMILES): CCOP(=O)(OCC)SCCCCCCCN1C(=O)c2ccccc2C1=O
InChIKey: YRRSROCUIGCSJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Musca domestica
UniProt: Q7YWJ9
Assay: Inhibition of acetylcholinesterase in Musca domestica (house fly) brain by Ellman's method
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 413.48, ALogP 5.15, HBA 6, HBD 0, PSA 72.91, QED 0.25
Compound (SMILES): CC(C)N(C(=O)SC/C(Cl)=C/Cl)C(C)C
InChIKey: SPANOECCGNXGNR-UITAMQMPSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of Spinacia oleracea (spinach) photosystem II mediated noncyclic photophosphorylation assessed as 32P-orthophosphate incorporation into ATP by polarographically
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 270.23, ALogP 4.28, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CO/N=C(/C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OC
InChIKey: USSIUIGPBLPCDF-JMIUGGIZSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 361.35, ALogP 2.44, HBA 9, HBD 0, PSA 101.36, QED 0.42
Compound (SMILES): O=C1/C(=C/c2cccc(Br)c2)Oc2ccccc21
InChIKey: USXZSYNCVBBWTB-ZROIWOOFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase pre-incubated for 30 mins before MeO-Suc-Ala-Ala-Pro-Val-AMC substrate addition by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.14, ALogP 4.07, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COc1cc(/C=C2\Oc3ccccc3C2=O)ccc1O
InChIKey: KNIKQAVPAFENMU-DHDCSXOGSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 268.27, ALogP 3.02, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): CCOc1cc(/C=C2\Oc3ccccc3C2=O)ccc1O
InChIKey: ATBRARWQWMQOEN-YBEGLDIGSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 282.3, ALogP 3.41, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CCOc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl
InChIKey: QXVOFDNAORIDAY-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 323.72, ALogP 1.71, HBA 7, HBD 0, PSA 74.83, QED 0.73
Compound (SMILES): CCCCOc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl
InChIKey: YGANLYRQXXMNJF-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 351.77, ALogP 2.49, HBA 7, HBD 0, PSA 74.83, QED 0.66
Compound (SMILES): CCCCCOc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl
InChIKey: UTPOYDDSGSSQCA-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 365.8, ALogP 2.88, HBA 7, HBD 0, PSA 74.83, QED 0.63
Compound (SMILES): Cn1ncc2c(=O)n(-c3cc(OC/C=C/Cl)c(Cl)cc3F)nnc21
InChIKey: VTLUAKOGBXCCDI-NSCUHMNNSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 370.17, ALogP 2.44, HBA 7, HBD 0, PSA 74.83, QED 0.71
Compound (SMILES): C=C(Cl)COc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl
InChIKey: TVEKYYDBCCGMMA-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 370.17, ALogP 2.44, HBA 7, HBD 0, PSA 74.83, QED 0.71
Compound (SMILES): Cn1ncc2c(=O)n(-c3cc(OCC#N)c(Cl)cc3F)nnc21
InChIKey: YVPYOIHDRNHKGY-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 334.7, ALogP 1.21, HBA 8, HBD 0, PSA 98.62, QED 0.71
Compound (SMILES): COCCOCOc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl
InChIKey: FVYNMDBMZCTHFB-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 383.77, ALogP 1.31, HBA 9, HBD 0, PSA 93.29, QED 0.45
Compound (SMILES): C#CCOc1cc(-n2nnc3nn(CC=C)cc3c2=O)c(F)cc1Cl
InChIKey: HPPKWRVRPYCTCN-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 359.75, ALogP 1.97, HBA 7, HBD 0, PSA 74.83, QED 0.51
Compound (SMILES): C=CCOc1cc(-n2nnc3nn(CC=C)cc3c2=O)c(F)cc1Cl
InChIKey: IMEUCUIQRLGNOQ-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 > 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 361.76, ALogP 2.52, HBA 7, HBD 0, PSA 74.83, QED 0.63
Compound (SMILES): C#CCN1C(=O)COc2cc(F)c(-n3nnc4nn(CC=C)cc4c3=O)cc21
InChIKey: GGEFWHCJPGULFO-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 380.34, ALogP 0.66, HBA 8, HBD 0, PSA 95.14, QED 0.49
Compound (SMILES): C=CCN1C(=O)COc2cc(F)c(-n3nnc4nn(CC=C)cc4c3=O)cc21
InChIKey: QNVUJZAGLQAUCW-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 382.36, ALogP 1.21, HBA 8, HBD 0, PSA 95.14, QED 0.62
Compound (SMILES): C#CCN1C(=O)COc2cc(F)c(-n3nnc4nn(CCC)cc4c3=O)cc21
InChIKey: MTWDPFUYJZHRIV-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.36, ALogP 0.88, HBA 8, HBD 0, PSA 95.14, QED 0.62
Compound (SMILES): C=CCN1C(=O)COc2cc(F)c(-n3nnc4nn(CCC)cc4c3=O)cc21
InChIKey: PHHVCNAIWGSKBL-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 384.37, ALogP 1.44, HBA 8, HBD 0, PSA 95.14, QED 0.62
Compound (SMILES): C#CCOc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl
InChIKey: TXCIJBIVDKEXQU-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 333.71, ALogP 1.32, HBA 7, HBD 0, PSA 74.83, QED 0.68
Compound (SMILES): C=CCOc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl
InChIKey: JIOCCNFCDLBZGH-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 335.73, ALogP 1.87, HBA 7, HBD 0, PSA 74.83, QED 0.68
Compound (SMILES): CCOC(=O)Oc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl
InChIKey: PLOSMAPGOFAPQQ-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 367.72, ALogP 1.84, HBA 9, HBD 0, PSA 101.13, QED 0.51
Compound (SMILES): C#CCOc1cc(-n2nnc3c(c(C(F)(F)F)nn3C)c2=O)c(F)cc1Cl
InChIKey: OTQPOBKCNCGFEN-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 401.71, ALogP 2.34, HBA 7, HBD 0, PSA 74.83, QED 0.5
Compound (SMILES): C#CCOc1cc(-n2nnc3c(c(C)nn3C)c2=O)c(F)cc1Cl
InChIKey: COFSPOGYPWBBDO-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 347.74, ALogP 1.63, HBA 7, HBD 0, PSA 74.83, QED 0.67
Compound (SMILES): C=CCOc1cc(-n2nnc3c(c(C)nn3C)c2=O)c(F)cc1Cl
InChIKey: WDHXQQYVMZJJTB-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 349.75, ALogP 2.18, HBA 7, HBD 0, PSA 74.83, QED 0.67
Compound (SMILES): C#CCN1C(=O)COc2cc(F)c(-n3nnc4c(cnn4C)c3=O)cc21
InChIKey: DAGYZQDIDXROJC-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 354.3, ALogP 0.01, HBA 8, HBD 0, PSA 95.14, QED 0.6
Compound (SMILES): C=CCN1C(=O)COc2cc(F)c(-n3nnc4c(cnn4C)c3=O)cc21
InChIKey: YJLVIFBRSVZSDT-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 356.32, ALogP 0.56, HBA 8, HBD 0, PSA 95.14, QED 0.64
Compound (SMILES): CCCN1C(=O)COc2cc(F)c(-n3nnc4c(cnn4C)c3=O)cc21
InChIKey: LMQBKEAVLVALKY-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 358.33, ALogP 0.79, HBA 8, HBD 0, PSA 95.14, QED 0.69
Compound (SMILES): C#CCN1C(=O)COc2cc(F)c(-n3nnc4c(c(C(F)(F)F)nn4C)c3=O)cc21
InChIKey: KQBKOUPWTBWMLP-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 422.3, ALogP 1.03, HBA 8, HBD 0, PSA 95.14, QED 0.45
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CCN=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3)C(C)C
InChIKey: JZFNKAMRJSGWIF-QOPGFCJXSA-N
Target: Sterol-8,7-isomerase (SINGLE PROTEIN), Zea mays
UniProt: Q2TU57
Assay: Inhibition of Zea mays (maize) delta8,delta7-sterol isomerase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.67, ALogP 7.13, HBA 2, HBD 1, PSA 32.59, QED 0.48
Compound (SMILES): CC(Cc1ccc(C(C)(C)C)cc1)CN1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIKey: WGLCKRKVHNBWOJ-YOSHQONOSA-N
Target: Cycloeucalenol cycloisomerase (SINGLE PROTEIN), Zea mays
UniProt: B6TK44
Assay: Inhibition of Zea mays (maize) cycloeucalenol-obtusifolial isomerase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 371.61, ALogP 5.28, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): COP(=O)([O-])C(OC(=O)COc1ccc(Cl)cc1Cl)c1ccco1.[Na+]
InChIKey: WVXGZFHJBBOPRF-UHFFFAOYSA-M
Target: Pyruvate dehydrogenase complex (PROTEIN COMPLEX), Pisum sativum
UniProt: P52904
Assay: Inhibition of Pisum sativum (pea) PDHc by spectrophotometric assay
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 395.13, ALogP 4.04, HBA 6, HBD 1, PSA 95.2, QED 0.56
Compound (SMILES): COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1Cl)c1ccco1
InChIKey: IEQFSNFNURWUPF-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase complex (PROTEIN COMPLEX), Pisum sativum
UniProt: P52904
Assay: Inhibition of Pisum sativum (pea) PDHc by spectrophotometric assay
Measurement: IC50 = 28250 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.16, ALogP 4.69, HBA 7, HBD 0, PSA 84.2, QED 0.46
Compound (SMILES): C=CCN1C(=O)COc2cc(F)c(-n3nnc4c(c(C(F)(F)F)nn4C)c3=O)cc21
InChIKey: HGENQNFGKYMZGM-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 424.31, ALogP 1.58, HBA 8, HBD 0, PSA 95.14, QED 0.47
Compound (SMILES): C#CCN1C(=O)COc2cc(F)c(-n3nnc4c(c(C)nn4C)c3=O)cc21
InChIKey: WMYOBQOUBFOEJB-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 368.33, ALogP 0.32, HBA 8, HBD 0, PSA 95.14, QED 0.6
Compound (SMILES): C=CCN1C(=O)COc2cc(F)c(-n3nnc4c(c(C)nn4C)c3=O)cc21
InChIKey: YAFHLQXCMHXKPQ-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 370.34, ALogP 0.87, HBA 8, HBD 0, PSA 95.14, QED 0.64
Compound (SMILES): C#CCOc1cc(-n2nnc3c(cnn3CC=C)c2=O)c(F)cc1Cl
InChIKey: FICZFFRKIJGBBR-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 359.75, ALogP 1.97, HBA 7, HBD 0, PSA 74.83, QED 0.51
Compound (SMILES): C=CCOc1cc(-n2nnc3c(cnn3CC=C)c2=O)c(F)cc1Cl
InChIKey: XBJDNYVHCMGWON-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 361.76, ALogP 2.52, HBA 7, HBD 0, PSA 74.83, QED 0.63
Compound (SMILES): C#CCN1C(=O)COc2cc(F)c(-n3nnc4c(cnn4CC=C)c3=O)cc21
InChIKey: XLVPSZSHQJIJET-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 380.34, ALogP 0.66, HBA 8, HBD 0, PSA 95.14, QED 0.49
Compound (SMILES): C=CCN1C(=O)COc2cc(F)c(-n3nnc4c(cnn4CC=C)c3=O)cc21
InChIKey: YCMLMPPKHTZPHJ-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 382.36, ALogP 1.21, HBA 8, HBD 0, PSA 95.14, QED 0.62
Compound (SMILES): C#CCN1C(=O)COc2cc(F)c(-n3nnc4c(cnn4CCC)c3=O)cc21
InChIKey: BAAUYDHSONOOPV-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 382.36, ALogP 0.88, HBA 8, HBD 0, PSA 95.14, QED 0.62
Compound (SMILES): C=CCN1C(=O)COc2cc(F)c(-n3nnc4c(cnn4CCC)c3=O)cc21
InChIKey: NTJGDFYUYRIVJA-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 384.37, ALogP 1.44, HBA 8, HBD 0, PSA 95.14, QED 0.62
Compound (SMILES): Cn1ncc2c(=O)n(-c3cc(O)c(Cl)cc3F)nnc21
InChIKey: GURWUMWSABURIU-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 295.66, ALogP 1.01, HBA 7, HBD 1, PSA 85.83, QED 0.72
Compound (SMILES): COc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl
InChIKey: WVNMZADGSAIBFQ-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 309.69, ALogP 1.32, HBA 7, HBD 0, PSA 74.83, QED 0.71