lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: SFFKKWQHDLGIQB-HQYFERETSA-N
Target: Voltage-dependent calcium channel alpha-1 subunit (SINGLE PROTEIN), Blattella germanica
UniProt: O18323
Assay: Inhibition of voltage-gated calcium channel Cav-mediated late-sustained current in Periplaneta americana (American cockroach) DUM neurons assessed as measured at holding potential -80 mV depolarized to +40 mV after 10 min by whole cell patch clamp assay in presence of CdCl2
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 3630.36
Compound (SMILES): Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl
InChIKey: STEPQTYSZVCJPV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: null: A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. CYP3A4A is thought to be one of the primary CYP isoforms responsible for retinoic acid metabolism in the skin. Three benchmark agents, liarozole, climbazole, and ketoconazole, were assessed for CYP3A4 inhibition to confirm that the inhibition activity (the IC50 for CYP3A4 inhibition) measured by the assay corresponds to the activity reported by the published literature. The results show that the substituted azole compounds having the specific structure set forth herein are CYP inhibitors, and thus function as RAMBAs.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.75, ALogP 2.73, HBA 3, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccccc2)c(Cl)c1
InChIKey: CSENVQMNWOFZIZ-UHFFFAOYSA-N
Target: Fatty acid hydroperoxide lyase, chloroplastic (SINGLE PROTEIN), Solanum lycopersicum
UniProt: K4CF70
Assay: Binding affinity to recombinant Solanum lycopersicum (tomato) fatty acid 13-hydroperoxide lyase by optical difference spectroscopy
Measurement: Kd = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 347.25, ALogP 5.15, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccccc2Cl)c(Cl)c1
InChIKey: LKJDYMPBWWAXQC-UHFFFAOYSA-N
Target: Fatty acid hydroperoxide lyase, chloroplastic (SINGLE PROTEIN), Solanum lycopersicum
UniProt: K4CF70
Assay: Inhibition of recombinant Solanum lycopersicum (tomato) fatty acid 13-hydroperoxide lyase using (13S)-HPOT substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.69, ALogP 5.8, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): Clc1cccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1
InChIKey: GNHJMCHVLKBRPU-UHFFFAOYSA-N
Target: Fatty acid hydroperoxide lyase, chloroplastic (SINGLE PROTEIN), Solanum lycopersicum
UniProt: K4CF70
Assay: Inhibition of recombinant Solanum lycopersicum (tomato) fatty acid 13-hydroperoxide lyase using (13S)-HPOT substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.69, ALogP 5.8, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Cl)nc2)c(Cl)c1
InChIKey: FTJOZKMDTWGODS-UHFFFAOYSA-N
Target: Fatty acid hydroperoxide lyase, chloroplastic (SINGLE PROTEIN), Solanum lycopersicum
UniProt: K4CF70
Assay: Inhibition of recombinant Solanum lycopersicum (tomato) fatty acid 13-hydroperoxide lyase using (13S)-HPOT substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.68, ALogP 5.2, HBA 4, HBD 0, PSA 39.94, QED 0.55
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2cccc(Cl)c2Cl)c(Cl)c1
InChIKey: XTKZBMXOVFSCPT-UHFFFAOYSA-N
Target: Fatty acid hydroperoxide lyase, chloroplastic (SINGLE PROTEIN), Solanum lycopersicum
UniProt: K4CF70
Assay: Inhibition of recombinant Solanum lycopersicum (tomato) fatty acid 13-hydroperoxide lyase using (13S)-HPOT substrate by spectrophotometry
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 416.14, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.46
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Cl)c(Cl)c2)c(Cl)c1
InChIKey: SZRYZAYGHYHAFH-UHFFFAOYSA-N
Target: Fatty acid hydroperoxide lyase, chloroplastic (SINGLE PROTEIN), Solanum lycopersicum
UniProt: K4CF70
Assay: Inhibition of recombinant Solanum lycopersicum (tomato) fatty acid 13-hydroperoxide lyase using (13S)-HPOT substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.14, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.46
Compound (SMILES): Fc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(F)c1
InChIKey: FLPJYDZAPJNSTJ-UHFFFAOYSA-N
Target: Fatty acid hydroperoxide lyase, chloroplastic (SINGLE PROTEIN), Solanum lycopersicum
UniProt: K4CF70
Assay: Inhibition of recombinant Solanum lycopersicum (tomato) fatty acid 13-hydroperoxide lyase using (13S)-HPOT substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.23, ALogP 5.43, HBA 3, HBD 0, PSA 27.05, QED 0.57
Compound (SMILES): Fc1ccc(F)c(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1
InChIKey: ZXOBJNUQFBGMPX-UHFFFAOYSA-N
Target: Fatty acid hydroperoxide lyase, chloroplastic (SINGLE PROTEIN), Solanum lycopersicum
UniProt: K4CF70
Assay: Inhibition of recombinant Solanum lycopersicum (tomato) fatty acid 13-hydroperoxide lyase using (13S)-HPOT substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.23, ALogP 5.43, HBA 3, HBD 0, PSA 27.05, QED 0.57
Compound (SMILES): Fc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1F
InChIKey: QSZSSYNPNYNUHU-UHFFFAOYSA-N
Target: Fatty acid hydroperoxide lyase, chloroplastic (SINGLE PROTEIN), Solanum lycopersicum
UniProt: K4CF70
Assay: Inhibition of recombinant Solanum lycopersicum (tomato) fatty acid 13-hydroperoxide lyase using (13S)-HPOT substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.23, ALogP 5.43, HBA 3, HBD 0, PSA 27.05, QED 0.57
Compound (SMILES): Fc1cc(F)cc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1
InChIKey: GYBHEZZCRDNLNM-UHFFFAOYSA-N
Target: Fatty acid hydroperoxide lyase, chloroplastic (SINGLE PROTEIN), Solanum lycopersicum
UniProt: K4CF70
Assay: Inhibition of recombinant Solanum lycopersicum (tomato) fatty acid 13-hydroperoxide lyase using (13S)-HPOT substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.23, ALogP 5.43, HBA 3, HBD 0, PSA 27.05, QED 0.57
Compound (SMILES): CC1CC(C)(C)c2cccc(NC(=O)c3cccnc3Cl)c21
InChIKey: KDJVKWYVUGSJQR-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 314.82, ALogP 4.77, HBA 2, HBD 1, PSA 41.99, QED 0.81
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1cc(OC2CCCC2)c(Cl)cc1F
InChIKey: OUEYKILQBVVORR-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. DK212MF (maize) seedlings assessed as protoporphyrin IX formation after 5 min by spectrophotometry
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 399.87, ALogP 4.31, HBA 4, HBD 0, PSA 63.68, QED 0.76
Compound (SMILES): O=C1C2=C(CCCC2)C(=O)N1c1cc(OC2CCCC2)c(Cl)cc1F
InChIKey: PVJCIHKDZGVPQZ-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. DK212MF (maize) seedlings assessed as protoporphyrin IX formation after 5 min by spectrophotometry
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 363.82, ALogP 4.54, HBA 3, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): O=c1c2c([s+]([O-])n1-c1cc(OC3CCCC3)c(Cl)cc1F)CCCC2
InChIKey: JJVFRLCXNKRNIO-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. DK212MF (maize) seedlings assessed as protoporphyrin IX formation after 5 min by spectrophotometry
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.87, ALogP 4.56, HBA 4, HBD 0, PSA 54.29, QED 0.73
Compound (SMILES): CN1CCN=C(N(C#N)Cc2ccc(Cl)nc2)C1=O
InChIKey: BDGYWHOIJWZSAA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.72, ALogP 0.89, HBA 5, HBD 0, PSA 72.59, QED 0.46
Compound (SMILES): CN1CCN(CC2CCOC2)/C(=N\C#N)C1=O
InChIKey: AGIXBXOWTIRXQT-RAXLEYEMSA-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 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 236.27, ALogP -0.32, HBA 4, HBD 0, PSA 68.93, QED 0.62
Compound (SMILES): CN1CCN(Cc2cnc(Cl)s2)/C(=N\C#N)C1=O
InChIKey: VBRKFTSGUXSHIC-ZSOIEALJSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 283.74, ALogP 0.95, HBA 5, HBD 0, PSA 72.59, QED 0.76
Compound (SMILES): O=C1C(=S)NCCN1Cc1ccc(Cl)nc1
InChIKey: GJAKTSADBJMNLR-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 = 1777 nM (pChEMBL 5.75)
Descriptors: MW 255.73, ALogP 0.99, HBA 3, HBD 1, PSA 45.23, QED 0.63
Compound (SMILES): CN1C/C(=N\C#N)N(Cc2ccc(Cl)nc2)CC1=O
InChIKey: TVYWNTIQJPNERJ-LFIBNONCSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.71, ALogP 0.89, HBA 4, HBD 0, PSA 72.59, QED 0.59
Compound (SMILES): CN(C)C(=O)/C(=N\C#N)N(C)Cc1ccc(Cl)nc1
InChIKey: HMSZPFJXPIEETJ-LFIBNONCSA-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 = 3833 nM (pChEMBL 5.420000076293945)
Descriptors: MW 279.73, ALogP 1.13, HBA 4, HBD 0, PSA 72.59, QED 0.35
Compound (SMILES): O=C1NCCN(Cc2ccc(Cl)nc2)C1=O
InChIKey: HVZQSNUGEHHPNR-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 239.66, ALogP 0.19, HBA 3, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): CN1CCN(Cc2ccc(Cl)nc2)/C(=N/C#N)C1=O
InChIKey: GWNHITXDNISDIP-LFIBNONCSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 277.71, ALogP 0.89, HBA 4, HBD 0, PSA 72.59, QED 0.59
Compound (SMILES): O=C1/C(=N\S(=O)(=O)C(F)(F)F)NCCN1Cc1ccc(Cl)nc1
InChIKey: FJGCLDWOAOIAEJ-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 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 370.74, ALogP 0.91, HBA 4, HBD 1, PSA 91.73, QED 0.8
Compound (SMILES): NC(=S)N/N=C1/NCCN(Cc2ccc(Cl)nc2)C1=O
InChIKey: OASMCRWETNVZGJ-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 = 3919 nM (pChEMBL 5.409999847412109)
Descriptors: MW 312.79, ALogP -0.19, HBA 4, HBD 3, PSA 95.64, QED 0.41
Compound (SMILES): Cl.O=C1/C(=N\O)NCCN1Cc1ccc(Cl)nc1
InChIKey: GWNPAYUEKNUGNQ-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 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 254.68, ALogP 0.45, HBA 4, HBD 2, PSA 77.82, QED 0.46
Compound (SMILES): CO/N=C1/NCCN(Cc2ccc(Cl)nc2)C1=O
InChIKey: SLNCTQCXEXOORY-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 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 268.7, ALogP 0.63, HBA 4, HBD 1, PSA 66.82, QED 0.64
Compound (SMILES): N#C/N=C1/NCCN(Cc2ccc(Cl)nc2)C1=O
InChIKey: WMRMVQPCEGWFLZ-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 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 263.69, ALogP 0.55, HBA 4, HBD 1, PSA 81.38, QED 0.62
Compound (SMILES): CCC1CN(c2cccc(C(F)(F)F)c2)C(=O)C1c1cccc(F)c1
InChIKey: BOYAYDCAQXMQSM-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 351.34, ALogP 5, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CCC1CN(c2ccccc2)C(=O)C1c1cccc(F)c1
InChIKey: ASYKKOBFAGXIAZ-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 283.35, ALogP 3.98, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CC(COc1cccc(C(F)(F)F)c1)OC(=O)NCc1ccccc1
InChIKey: SXOHFGFVGMSJLL-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.34, ALogP 4.4, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): O=C(NCc1ccccc1)OC(CCl)COc1cccc(C(F)(F)F)c1
InChIKey: YGXHREHUIBMHNW-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.79, ALogP 4.62, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): CCC(CSc1cccc(Cl)c1)OC(=O)NCc1ccccc1
InChIKey: QVFURRGCPYQAHP-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.88, ALogP 5.14, HBA 3, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): CCC(CN(C(C)=O)c1cccc(Cl)c1)OC(=O)NCc1ccccc1
InChIKey: LBGQLNJXOGXXON-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.87, ALogP 4.4, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CCC(CN(C(=O)c1ccccc1)c1cccc(Cl)c1)OC(=O)NCc1ccccc1
InChIKey: JCCZNTVBVJVUAP-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.94, ALogP 5.69, HBA 3, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): CCC(COc1cccc(Cl)c1)OC(=O)N(CC)Cc1ccccc1
InChIKey: DAAPAOPGQXIBAG-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.87, ALogP 5.16, HBA 3, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): CCC(COc1cccc(Cl)c1)OC(=O)N(Cc1ccccc1)C(C)=O
InChIKey: IWMMGPLUXWSOEA-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.85, ALogP 4.68, HBA 4, HBD 0, PSA 55.84, QED 0.7
Compound (SMILES): CCC(COc1cccc(Cl)c1)OC(=O)N(C=O)Cc1ccccc1
InChIKey: MKXVWSRVZYPTMV-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.83, ALogP 4.29, HBA 4, HBD 0, PSA 55.84, QED 0.66
Compound (SMILES): CCC(COc1cccc(Cl)c1)OC(=O)NC(C)c1ccccc1
InChIKey: RVJWPYWAHBKUIO-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.84, ALogP 4.98, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CCC(COc1cccc(Cl)c1)OC(=O)N[C@H](C)c1ccccc1
InChIKey: RVJWPYWAHBKUIO-XPCCGILXSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.84, ALogP 4.98, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CCC(COc1cccc(Cl)c1)OC(=O)N[C@@H](C)c1ccccc1
InChIKey: RVJWPYWAHBKUIO-MBIQTGHCSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.84, ALogP 4.98, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CCC(COc1cccc(Cl)c1)OC(=O)c1ccccc1
InChIKey: IHDDSNYAHZFQDX-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.77, ALogP 4.35, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): CCC(COc1cccc(OC)c1)OC(=O)NCc1ccccc1
InChIKey: OZDJSECZACNOAD-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.4, ALogP 3.78, HBA 4, HBD 1, PSA 56.79, QED 0.8
Compound (SMILES): CCOC(=O)c1cccc(OCC(CC)OC(=O)NCc2ccccc2)c1
InChIKey: QMRJXGISAOOXKD-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.43, ALogP 3.95, HBA 5, HBD 1, PSA 73.86, QED 0.68
Compound (SMILES): CCC(COc1cccc(C(=O)O)c1)OC(=O)NCc1ccccc1
InChIKey: FEGVYAXSFBLUEN-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.38, ALogP 3.47, HBA 4, HBD 2, PSA 84.86, QED 0.77
Compound (SMILES): CCC(COc1cccc(NC(C)=O)c1)OC(=O)NCc1ccccc1
InChIKey: OUYYHTOZALMIDZ-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.42, ALogP 3.73, HBA 4, HBD 2, PSA 76.66, QED 0.76
Compound (SMILES): CCC(COc1cccc(Cl)c1Cl)OC(=O)NCc1ccccc1
InChIKey: HCNBGKKLHHLELB-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.26, ALogP 5.08, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): C=C1C(=O)C(C)=C(C)C1(C)C
InChIKey: HPRXOWFUCCMLJF-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D in human liver using Lys-Lys-Pro-Ala-Glu-Phe-Phe-Ala-Leu-Lys as substrate by spectrofluorometric analysis
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 150.22, ALogP 2.49, HBA 1, HBD 0, PSA 17.07, QED 0.48
Compound (SMILES): Fc1cc(Cl)c(OC(F)F)cc1-n1nc2c(c1Cl)CCCC2
InChIKey: UWGJTVNYZLNXLL-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings etioplasts homogenates assessed as reduction in protoporphyrin IX production by fluorescence spectroscopy
Measurement: IC50 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 351.15, ALogP 4.8, HBA 3, HBD 0, PSA 27.05, QED 0.79
Compound (SMILES): N#Cc1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIKey: YJHMXFBILMSTSZ-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings etioplasts homogenates assessed as reduction in protoporphyrin IX production by fluorescence spectroscopy
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 321.09, ALogP 3.65, HBA 4, HBD 1, PSA 67.63, QED 0.87
Compound (SMILES): C#CCOc1cc(-n2nc(C)c([N+](=O)[O-])c2C)c(F)cc1Cl
InChIKey: ICQKSILUWVAZSW-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings etioplasts homogenates assessed as reduction in protoporphyrin IX production by fluorescence spectroscopy
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 323.71, ALogP 3.2, HBA 5, HBD 0, PSA 70.19, QED 0.49
Compound (SMILES): CC(C)OC(=O)c1cc(-n2c(=O)c3c([s+]2[O-])CCCC3)ccc1Cl
InChIKey: AKIYRAVGZMIZBG-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. DK212MF (maize) seedlings assessed as protoporphyrin IX formation after 5 min by spectrophotometry
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 367.85, ALogP 3.66, HBA 5, HBD 0, PSA 71.36, QED 0.61
Compound (SMILES): CC(C)OC(=O)c1cc(N2C(=O)C3=C(CCCC3)S2(=O)=O)ccc1Cl
InChIKey: JRHFWWNBUNIGPF-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. DK212MF (maize) seedlings assessed as protoporphyrin IX formation after 5 min by spectrophotometry
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 383.85, ALogP 3.41, HBA 5, HBD 0, PSA 80.75, QED 0.75
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1ccc(Cl)cc1
InChIKey: KUTUNACEZIWXFS-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. DK212MF (maize) seedlings assessed as protoporphyrin IX formation after 5 min by spectrophotometry
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.76, ALogP 2.84, HBA 3, HBD 0, PSA 54.45, QED 0.8
Compound (SMILES): O=c1c2c([s+]([O-])n1-c1ccc(Cl)cc1)CCCC2
InChIKey: XRHRLKMEPMWEGN-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. DK212MF (maize) seedlings assessed as protoporphyrin IX formation after 5 min by spectrophotometry
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 281.76, ALogP 3.1, HBA 3, HBD 0, PSA 45.06, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1=C([S+]([O-])Cc2ccc(Cl)cc2)CCCC1
InChIKey: HHMWBEITGMYPCU-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. DK212MF (maize) seedlings assessed as protoporphyrin IX formation after 5 min by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.35, ALogP 5.71, HBA 2, HBD 1, PSA 52.16, QED 0.64
Compound (SMILES): O=c1c2c(sn1-c1cc(OC3CCCC3)c(Cl)cc1F)CCCC2
InChIKey: RJJNQTSISNCWOZ-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. DK212MF (maize) seedlings assessed as protoporphyrin IX formation after 5 min by spectrophotometry
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 367.87, ALogP 4.89, HBA 4, HBD 0, PSA 31.23, QED 0.77
Compound (SMILES): CC(C)OC(=O)c1cc(-n2sc3c(c2=O)CCCC3)c(F)cc1Cl
InChIKey: NSHJXMHUAPEVPR-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. DK212MF (maize) seedlings assessed as protoporphyrin IX formation after 5 min by spectrophotometry
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 369.85, ALogP 4.14, HBA 5, HBD 0, PSA 48.3, QED 0.76
Compound (SMILES): CC(C)OC(=O)c1cc(-n2sc3c(c2=O)CCCC3)ccc1Cl
InChIKey: MGZUNFFRAHNOGD-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. DK212MF (maize) seedlings assessed as protoporphyrin IX formation after 5 min by spectrophotometry
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 351.86, ALogP 4, HBA 5, HBD 0, PSA 48.3, QED 0.79
Compound (SMILES): O=c1c2c(sn1-c1ccc(C(F)(F)F)cc1Cl)CCCC2
InChIKey: DHHXUPAECPUDGT-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. DK212MF (maize) seedlings assessed as protoporphyrin IX formation after 5 min by spectrophotometry
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 333.76, ALogP 4.45, HBA 3, HBD 0, PSA 22, QED 0.76
Compound (SMILES): O=c1c2c(sn1-c1ccc(Cl)cc1C(F)(F)F)CCCC2
InChIKey: VEISPIBIYASXDP-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. DK212MF (maize) seedlings assessed as protoporphyrin IX formation after 5 min by spectrophotometry
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 333.76, ALogP 4.45, HBA 3, HBD 0, PSA 22, QED 0.76
Compound (SMILES): O=c1c2c(sn1-c1ccc([N+](=O)[O-])cc1)CCCC2
InChIKey: HPKZZENXGRXXMV-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. DK212MF (maize) seedlings assessed as protoporphyrin IX formation after 5 min by spectrophotometry
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 276.32, ALogP 2.69, HBA 5, HBD 0, PSA 65.14, QED 0.63
Compound (SMILES): O=c1c2c(sn1-c1ccc(Cl)cc1F)CCCC2
InChIKey: WFVUDXKJZWZKDI-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. DK212MF (maize) seedlings assessed as protoporphyrin IX formation after 5 min by spectrophotometry
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 283.75, ALogP 3.57, HBA 3, HBD 0, PSA 22, QED 0.78
Compound (SMILES): O=c1c2c(sn1-c1ccc(Br)cc1F)CCCC2
InChIKey: XEEGJICWUNTRGQ-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. DK212MF (maize) seedlings assessed as protoporphyrin IX formation after 5 min by spectrophotometry
Measurement: IC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.21, ALogP 3.68, HBA 3, HBD 0, PSA 22, QED 0.78
Compound (SMILES): O=c1c2c(sn1-c1ccc(Cl)cc1)CCCC2
InChIKey: MDOPSAMIEFAJKK-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. DK212MF (maize) seedlings assessed as protoporphyrin IX formation after 5 min by spectrophotometry
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 265.76, ALogP 3.43, HBA 3, HBD 0, PSA 22, QED 0.77
Compound (SMILES): O=c1c2c(sn1-c1ccc(C(F)(F)F)cc1)CCCC2
InChIKey: PEANAPFEFYQHEH-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. DK212MF (maize) seedlings assessed as protoporphyrin IX formation after 5 min by spectrophotometry
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 299.32, ALogP 3.8, HBA 3, HBD 0, PSA 22, QED 0.78
Compound (SMILES): CCC(COc1ccc(Cl)cc1Cl)OC(=O)NCc1ccccc1
InChIKey: RYMZRMGJRSZKBG-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.26, ALogP 5.08, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CCC(COc1cc(Cl)ccc1Cl)OC(=O)NCc1ccccc1
InChIKey: JHJVWDQYBAPXAQ-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.26, ALogP 5.08, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CCC(COc1c(Cl)cccc1Cl)OC(=O)NCc1ccccc1
InChIKey: KWCHXBDWKVQNSZ-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.26, ALogP 5.08, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CCC(COc1ccc(Cl)c(Cl)c1)OC(=O)NCc1ccccc1
InChIKey: MIGIJAJHKGNUPX-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.26, ALogP 5.08, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CCC(COc1cc(Cl)cc(Cl)c1)OC(=O)NCc1ccccc1
InChIKey: KBBQWDMNUIBGNP-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.26, ALogP 5.08, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1
InChIKey: OQZCSNDVOWYALR-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.12, ALogP 3.51, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): C=C(Cl)COc1cc(C)nc(NC(C)C)n1
InChIKey: CDWRPXBFTYCDLV-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 241.72, ALogP 2.74, HBA 4, HBD 1, PSA 47.04, QED 0.86
Compound (SMILES): CCC(COc1cccc(C(F)(F)F)c1)OC(=O)Nc1ccccc1
InChIKey: OSAKQNBACLVIGL-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.34, ALogP 5.11, HBA 3, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): CCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCCc1ccccc1
InChIKey: GYNIKSWZQMGVEP-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.39, ALogP 4.83, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): CCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCCCc1ccccc1
InChIKey: CCNDEPSAKXOPFY-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.42, ALogP 5.22, HBA 3, HBD 1, PSA 47.56, QED 0.59
Compound (SMILES): CCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCc1ccccc1Cl
InChIKey: QVJRKJOZMGZLOX-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.81, ALogP 5.44, HBA 3, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): CCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCc1cccc(Cl)c1
InChIKey: AADLHSYKYWGWSL-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.81, ALogP 5.44, HBA 3, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): CCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCc1ccc(Cl)cc1
InChIKey: BGDHNSGPGZOUOG-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.81, ALogP 5.44, HBA 3, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): CCC(COC(=O)NCc1ccccc1)Oc1cccc(C(F)(F)F)c1
InChIKey: JXZQDPLYRFIXOB-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.37, ALogP 4.79, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1)OCCOc1cccc(C(F)(F)F)c1
InChIKey: DNQWYAVQAJZNLK-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.31, ALogP 4.01, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCc1ccccc1
InChIKey: NEIHWXHRXGMNLD-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.37, ALogP 4.79, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CCC(COc1ccccc1)OC(=O)NCc1ccccc1
InChIKey: QYMLYASKWCFEOI-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.37, ALogP 3.77, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CCC(COc1ccccc1Cl)OC(=O)NCc1ccccc1
InChIKey: NIUNXXYMLCLITB-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.81, ALogP 4.42, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): CCC(COc1cccc(Cl)c1)OC(=O)NCc1ccccc1
InChIKey: VXYOTZUIGVHQPQ-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.81, ALogP 4.42, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): CCC(COc1ccc(Cl)cc1)OC(=O)NCc1ccccc1
InChIKey: WKAKARFZGJZVOS-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.81, ALogP 4.42, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): CCC(COc1cccc(F)c1)OC(=O)NCc1ccccc1
InChIKey: RBGDGPLUPQYCCO-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.36, ALogP 3.91, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): CCC(COc1cccc(Br)c1)OC(=O)NCc1ccccc1
InChIKey: NYTCELUXMUAMHP-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.27, ALogP 4.53, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CCC(COc1cccc(C#N)c1)OC(=O)NCc1ccccc1
InChIKey: QYSWEZFUNPQJTB-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.38, ALogP 3.64, HBA 4, HBD 1, PSA 71.35, QED 0.84
Compound (SMILES): CCC(COc1cccc([N+](=O)[O-])c1)OC(=O)NCc1ccccc1
InChIKey: OAEJBIPRPARBKW-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.37, ALogP 3.68, HBA 5, HBD 1, PSA 90.7, QED 0.58
Compound (SMILES): CCC(COc1cccc(C)c1)OC(=O)NCc1ccccc1
InChIKey: YHNUIRZPOGXPBZ-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.4, ALogP 4.08, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): CCC(COc1cccc(C(C)C)c1)OC(=O)NCc1ccccc1
InChIKey: MXEGDAXVGVVIQU-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.45, ALogP 4.89, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CC(c1ccc(Cl)nc1)N1CCN/C1=N\[N+](=O)[O-]
InChIKey: PCQCQCIFVHSSNM-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3HIMI from nicotinic acetylcholine receptor in Musca domestica (house fly) head membranes incubated for 60 min by liquid scintillation counting method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 269.69, ALogP 1.25, HBA 3, HBD 1, PSA 83.66, QED 0.51
Compound (SMILES): C[C@@H](c1ccc(Cl)nc1)N1CCN/C1=N\[N+](=O)[O-]
InChIKey: PCQCQCIFVHSSNM-ZETCQYMHSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3HIMI from nicotinic acetylcholine receptor in Musca domestica (house fly) head membranes incubated for 60 min by liquid scintillation counting method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 269.69, ALogP 1.25, HBA 3, HBD 1, PSA 83.66, QED 0.51
Compound (SMILES): C[C@H](c1ccc(Cl)nc1)N1CCN/C1=N\[N+](=O)[O-]
InChIKey: PCQCQCIFVHSSNM-SSDOTTSWSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3HIMI from nicotinic acetylcholine receptor in Musca domestica (house fly) head membranes incubated for 60 min by liquid scintillation counting method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 269.69, ALogP 1.25, HBA 3, HBD 1, PSA 83.66, QED 0.51
Compound (SMILES): CC(=O)Oc1ccc2oc(=O)ccc2c1
InChIKey: YJFWQQFBOFHFLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 204.18, ALogP 1.72, HBA 4, HBD 0, PSA 56.51, QED 0.4
Compound (SMILES): C=C1CC[C@]2(O)[C@]3(C)C[C@]4(O)O[C@@]2([C@@H]1O)[C@]1(O)[C@@]3(O)[C@H](O)[C@](O)(C(C)C)[C@@]14C
InChIKey: VMZSULUKHWFTRZ-KPUDSNMQSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 80 min by competitive inhibition assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.45, ALogP -1.46, HBA 8, HBD 7, PSA 150.84, QED 0.26