lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIKey: FTYDTPAPGJGSTL-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 homogenates assessed as protoporphyrinogen IX formation by spectrophotometry
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 361.83, ALogP 4.04, HBA 4, HBD 0, PSA 63.68, QED 0.45
Compound (SMILES): CC(C)COC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIKey: YNRPMFAIJSYYGT-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 homogenates assessed as protoporphyrinogen IX formation by spectrophotometry
Measurement: IC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 361.83, ALogP 3.9, HBA 4, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): CCC(C)OC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIKey: FQEQPLVVGYTYIM-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 homogenates assessed as protoporphyrinogen IX formation by spectrophotometry
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 361.83, ALogP 4.04, HBA 4, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIKey: PRRNXRVPPVYHMV-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 homogenates assessed as protoporphyrinogen IX formation by spectrophotometry
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 361.83, ALogP 4.04, HBA 4, HBD 0, PSA 63.68, QED 0.59
Compound (SMILES): CCCCCOC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIKey: UIYCGHXNWMNXEW-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 homogenates assessed as protoporphyrinogen IX formation by spectrophotometry
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 375.85, ALogP 4.43, HBA 4, HBD 0, PSA 63.68, QED 0.42
Compound (SMILES): CCCCCCCCOC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIKey: FNSSDGHITDZMRL-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 homogenates assessed as protoporphyrinogen IX formation by spectrophotometry
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.93, ALogP 5.6, HBA 4, HBD 0, PSA 63.68, QED 0.3
Compound (SMILES): CN1CN(C)/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1
InChIKey: NRPCZWUIOZTKHN-FMIVXFBMSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Drosophila melanogaster head membrane after 90 min by filter binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 304.76, ALogP 0.94, HBA 5, HBD 0, PSA 78.11, QED 0.61
Compound (SMILES): CCN(Cc1cnc(Cl)s1)/C(=C/[N+](=O)[O-])NC
InChIKey: ADCNCRGCZHWZAS-SOFGYWHQSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Drosophila melanogaster head membrane after 90 min by filter binding assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 276.75, ALogP 1.91, HBA 6, HBD 1, PSA 71.3, QED 0.63
Compound (SMILES): CN1CN(C)/C(=N\[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1
InChIKey: JSQALCOPVQFHFG-SDNWHVSQSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Drosophila melanogaster head membrane after 90 min by filter binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 298.73, ALogP 0.88, HBA 4, HBD 0, PSA 78.11, QED 0.47
Compound (SMILES): C/C(=N\C#N)N(C)Cc1cnc(Cl)s1
InChIKey: RKFXZRRJPRUWET-WUXMJOGZSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Drosophila melanogaster head membrane after 90 min by filter binding assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 228.71, ALogP 2.13, HBA 4, HBD 0, PSA 52.28, QED 0.44
Compound (SMILES): N#C/N=C1\SCCN1Cc1cnc(Cl)s1
InChIKey: RUXHRNZZERQELK-WQLSENKSSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Drosophila melanogaster head membrane after 90 min by filter binding assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 258.76, ALogP 2.18, HBA 5, HBD 0, PSA 52.28, QED 0.76
Compound (SMILES): O=[N+]([O-])/N=C1\NCOCN1Cc1cnc(Cl)s1
InChIKey: LOXCNVOJGRNBFX-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 90 min by filter binding assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 277.69, ALogP 0.68, HBA 5, HBD 1, PSA 92.89, QED 0.65
Compound (SMILES): O=[N+]([O-])/N=C1\NCOCN1Cc1ccc(Cl)nc1
InChIKey: RHEABVUOLZOFCR-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 90 min by filter binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 271.66, ALogP 0.62, HBA 4, HBD 1, PSA 92.89, QED 0.49
Compound (SMILES): CC(C(=O)C(C)c1cccc(Oc2ccccc2)c1)C(=O)N1C=CCC1
InChIKey: RYJCZASYVDPJHS-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (beef) heart NAD1 assessed as NADH-ubiquinone oxidoreductase activity
Measurement: IC50 = 16450 nM (pChEMBL 4.78000020980835)
Descriptors: MW 349.43, ALogP 4.53, HBA 3, HBD 0, PSA 46.61, QED 0.72
Compound (SMILES): CC(C(=O)C(C)c1cccc(Oc2ccccc2)c1)C(=O)N1CC[C@H](O)C1
InChIKey: OIMXBOSCSZXRHQ-HTWSVDAQSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (beef) heart NAD1 assessed as NADH oxidase activity
Measurement: IC50 = 36250 nM (pChEMBL 4.440000057220459)
Descriptors: MW 367.45, ALogP 3.38, HBA 4, HBD 1, PSA 66.84, QED 0.8
Compound (SMILES): Cc1cccc2[nH]c(-c3ccccn3)nc12
InChIKey: IHHKHEKVCAJPKE-UHFFFAOYSA-N
Target: Core-binding factor subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13951
Assay: FRET Assay: We have developed effective assays to monitor the inhibition of CBFβ-SMMHC binding to the Runt domain (as well as for CBFβ binding to the Runt domain). We fused the green fluorescent protein derivative Cerulean to the N-terminus of the Runt domain and the green fluorescent protein derivative Venus to the N-terminus of CBFβ-SMMHC (as well as to CBFβ (Gorczynski, Grembecka et al. 2007)). The ratio of the emission intensities at 525 nm and 474 nm, measured after excitation at 433 nm, was used as the readout in this assay. The dynamic range for the FRET assay was determined by adding a 30-fold excess of untagged CBFβ-SMMHC (or CBFβ in the case of CBFβ Runt domain binding) to the assay and the associated change in the FRET ratio was defined as 100% inhibition.
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 209.25, ALogP 2.93, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): COC(=O)c1c[nH]c2ccccc12
InChIKey: QXAUTQFAWKKNLM-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 1.95, HBA 2, HBD 1, PSA 42.09, QED 0.67
Compound (SMILES): O=C(O)c1ccc2c(c1)no[n+]2[O-]
InChIKey: AXRCJZJVVZUOHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 180.12, ALogP 0.16, HBA 4, HBD 1, PSA 90.27, QED 0.63
Compound (SMILES): Cc1ccc(CNc2nc(C)nc(C(F)F)n2)cc1
InChIKey: IOJHTLLMLIQDPE-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport activity in Spinacia oleracea thylakoids assessed as inhibition of oxygen release
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 264.28, ALogP 3.04, HBA 4, HBD 1, PSA 50.7, QED 0.92
Compound (SMILES): Cc1nc(NCc2ccc([N+](=O)[O-])cc2)nc(C(F)F)n1
InChIKey: BLJIXGGOWNJNRN-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport activity in Spinacia oleracea thylakoids assessed as inhibition of oxygen release
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 295.25, ALogP 2.64, HBA 6, HBD 1, PSA 93.84, QED 0.67
Compound (SMILES): Cc1nc(C)nc(NCc2ccc(Br)cc2)n1
InChIKey: WVVNLYWQIUGUMP-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport activity in Spinacia oleracea thylakoids assessed as inhibition of oxygen release
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 293.17, ALogP 2.86, HBA 4, HBD 1, PSA 50.7, QED 0.95
Compound (SMILES): Cc1nc(C)nc(NCc2ccc(Cl)cc2)n1
InChIKey: YBELYWWKUXJBNG-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport activity in Spinacia oleracea thylakoids assessed as inhibition of oxygen release
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 248.72, ALogP 2.75, HBA 4, HBD 1, PSA 50.7, QED 0.91
Compound (SMILES): Cc1nc(CF)nc(NCc2ccccc2)n1
InChIKey: UQIZIFLLUIGTEU-UHFFFAOYSA-N
Target: Chloroplast thylakoid membrane protein (psbA) (SINGLE PROTEIN), Chenopodium album
UniProt: Q31945
Assay: Inhibition of photosynthetic electron transport protein complex in atrazine-resistant Chenopodium album thylakoid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.26, ALogP 2.26, HBA 4, HBD 1, PSA 50.7, QED 0.88
Compound (SMILES): Cc1nc(CF)nc(NCc2ccc(Br)cc2)n1
InChIKey: PISLKSRUCVWVIO-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport activity in Spinacia oleracea thylakoids assessed as inhibition of oxygen release
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 311.16, ALogP 3.02, HBA 4, HBD 1, PSA 50.7, QED 0.94
Compound (SMILES): Cc1nc(CF)nc(NCc2ccc(Cl)cc2)n1
InChIKey: IBMJQZXMROXPLR-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport activity in Spinacia oleracea thylakoids assessed as inhibition of oxygen release
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 266.71, ALogP 2.92, HBA 4, HBD 1, PSA 50.7, QED 0.92
Compound (SMILES): Cc1nc(NCc2ccccc2)nc(C(F)F)n1
InChIKey: XXJRWHFIWNFOMV-UHFFFAOYSA-N
Target: Chloroplast thylakoid membrane protein (psbA) (SINGLE PROTEIN), Chenopodium album
UniProt: Q31945
Assay: Inhibition of photosynthetic electron transport protein complex in atrazine-resistant Chenopodium album thylakoid
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 250.25, ALogP 2.73, HBA 4, HBD 1, PSA 50.7, QED 0.91
Compound (SMILES): Cc1nc(NCc2ccc(Br)cc2)nc(C(F)F)n1
InChIKey: LYESRIFQHGQVME-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport activity in Spinacia oleracea thylakoids assessed as inhibition of oxygen release
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 329.15, ALogP 3.49, HBA 4, HBD 1, PSA 50.7, QED 0.93
Compound (SMILES): Cc1nc(NCc2ccc(Cl)cc2)nc(C(F)F)n1
InChIKey: JKYZNZGSOSLLRG-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport activity in Spinacia oleracea thylakoids assessed as inhibition of oxygen release
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 284.7, ALogP 3.38, HBA 4, HBD 1, PSA 50.7, QED 0.93
Compound (SMILES): Cc1nc(NCc2cccc(Cl)c2)nc(C(F)F)n1
InChIKey: NZDWWOXGCFBRDG-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport activity in Spinacia oleracea thylakoids assessed as inhibition of oxygen release
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 284.7, ALogP 3.38, HBA 4, HBD 1, PSA 50.7, QED 0.93
Compound (SMILES): CCCCCCCOC(=O)CCCCCCCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: CMYQYGNVRMQNQV-UHFFFAOYSA-N
Target: Allene oxide synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q96242
Assay: Inhibition of recombinant Arabidopsis thaliana allene oxide synthase activity by spectrophotometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 497.51, ALogP 7.8, HBA 5, HBD 0, PSA 53.35, QED 0.16
Compound (SMILES): COC(=O)CCCCCCCOC(Cn1cncn1)c1ccc2ccccc2c1
InChIKey: GTYUCTSXZGENDZ-UHFFFAOYSA-N
Target: Allene oxide synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q96242
Assay: Inhibition of recombinant Arabidopsis thaliana allene oxide synthase activity by spectrophotometry
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 395.5, ALogP 4.7, HBA 6, HBD 0, PSA 66.24, QED 0.33
Compound (SMILES): COC(=O)CCCCCCCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: FPMDXOCIAGUJBL-UHFFFAOYSA-N
Target: Allene oxide synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q96242
Assay: Inhibition of recombinant Arabidopsis thaliana allene oxide synthase activity by spectrophotometry
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 413.35, ALogP 5.46, HBA 5, HBD 0, PSA 53.35, QED 0.34
Compound (SMILES): COC(=O)CCCCCCCOC(Cn1cncn1)c1ccc(Cl)c(Cl)c1
InChIKey: JOGHNYZWQRSEFZ-UHFFFAOYSA-N
Target: Allene oxide synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q96242
Assay: Inhibition of recombinant Arabidopsis thaliana allene oxide synthase activity by spectrophotometry
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 414.33, ALogP 4.86, HBA 6, HBD 0, PSA 66.24, QED 0.37
Compound (SMILES): COC(=O)CCCCCCCOC(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIKey: AYKCFQCLILVCPC-UHFFFAOYSA-N
Target: Allene oxide synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q96242
Assay: Inhibition of recombinant Arabidopsis thaliana allene oxide synthase activity by spectrophotometry
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 414.33, ALogP 4.86, HBA 6, HBD 0, PSA 66.24, QED 0.37
Compound (SMILES): COC(=O)CCCCCCCOC(Cn1cncn1)c1ccc(Cl)cc1
InChIKey: DRKXRCRSFSXMRA-UHFFFAOYSA-N
Target: Allene oxide synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q96242
Assay: Inhibition of recombinant Arabidopsis thaliana allene oxide synthase activity by spectrophotometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.89, ALogP 4.2, HBA 6, HBD 0, PSA 66.24, QED 0.41
Compound (SMILES): CCCCOC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: KDKQEZHTEZPEPI-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 349.18, ALogP 2.98, HBA 5, HBD 0, PSA 60.67, QED 0.63
Compound (SMILES): CCOC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: PTVZJQKTDPLSEG-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 321.13, ALogP 2.2, HBA 5, HBD 0, PSA 60.67, QED 0.8
Compound (SMILES): CCCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: MMRDEBKENNTBTP-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 333.19, ALogP 3.4, HBA 4, HBD 0, PSA 51.44, QED 0.81
Compound (SMILES): O=C1C(=O)c2c(nc3ccccn23)C(Br)=C1Br
InChIKey: RFEIMJCTJFDSLH-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 355.97, ALogP 2.56, HBA 4, HBD 0, PSA 51.44, QED 0.68
Compound (SMILES): CCCCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: QSJJXJAOSBDJNZ-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 347.21, ALogP 3.79, HBA 4, HBD 0, PSA 51.44, QED 0.62
Compound (SMILES): CCCCCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: DQZPTNALHXZXTK-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 361.24, ALogP 4.18, HBA 4, HBD 0, PSA 51.44, QED 0.59
Compound (SMILES): CC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: NHVAXDSFZCROBH-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 291.1, ALogP 2.23, HBA 4, HBD 0, PSA 51.44, QED 0.7
Compound (SMILES): CCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: GLWNOWXICSXGBG-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ4 photosystem II protein D1 Leu275Phe mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 319.16, ALogP 3.01, HBA 4, HBD 0, PSA 51.44, QED 0.8
Compound (SMILES): CCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: SUCWKEBEXAAQHI-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ4 photosystem II protein D1 Leu275Phe mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 305.13, ALogP 2.62, HBA 4, HBD 0, PSA 51.44, QED 0.76
Compound (SMILES): CC(C)CC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: FVUBKPQWWBEGTP-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ4 photosystem II protein D1 Leu275Phe mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 333.19, ALogP 3.25, HBA 4, HBD 0, PSA 51.44, QED 0.79
Compound (SMILES): CCCCCCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: RHNMCVSYBKAZRI-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ4 photosystem II protein D1 Leu275Phe mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 375.27, ALogP 4.57, HBA 4, HBD 0, PSA 51.44, QED 0.55
Compound (SMILES): CCCC(CCC)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: CHQFOEBBWBCMAV-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ4 photosystem II protein D1 Leu275Phe mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.27, ALogP 4.42, HBA 4, HBD 0, PSA 51.44, QED 0.73
Compound (SMILES): O=C1C(=O)c2c(nc3ccccn23)C(Br)=C1C1CCCCC1
InChIKey: CABNQZGSSCOVCK-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ4 photosystem II protein D1 Leu275Phe mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 359.22, ALogP 3.79, HBA 4, HBD 0, PSA 51.44, QED 0.73
Compound (SMILES): CCC(C)(C)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: WMQOKHYIONRUOR-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ4 photosystem II protein D1 Leu275Phe mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.21, ALogP 3.64, HBA 4, HBD 0, PSA 51.44, QED 0.78
Compound (SMILES): CCc1cc(C)cc(CC)c1C1C(=O)N2CCOCCN2C1=O
InChIKey: QHUWVQWAKAJLTJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase (SINGLE PROTEIN), Zea mays
UniProt: Q3V4E6
Assay: Inhibition of Zea mays (maize) chloroplastic ACCase using acetyl-coA as substrate assessed as inhibition of [14C]NaHCO3 incorporation into malonyl-coA incubated for 10 min prior to substrate addition measured for 20 min by liquid scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 316.4, ALogP 1.82, HBA 3, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): C/C=C(\C)C(=O)O[C@H]1C[C@@H](O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](c6ccoc6)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32
InChIKey: MJNRBOGIPLCVIM-LJEOTECVSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant HSP90-alpha (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 554.68, ALogP 4.72, HBA 8, HBD 1, PSA 104.43, QED 0.32
Compound (SMILES): COC(=O)CCCCCCCOC(Cn1cncn1)c1ccc(F)cc1
InChIKey: LRJPAROHZMEJKV-UHFFFAOYSA-N
Target: Allene oxide synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q96242
Assay: Inhibition of recombinant Arabidopsis thaliana allene oxide synthase activity by spectrophotometry
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 363.43, ALogP 3.69, HBA 6, HBD 0, PSA 66.24, QED 0.42
Compound (SMILES): COC(=O)CCCCCCCOC(Cn1cncn1)c1ccc(-c2ccccc2)cc1
InChIKey: YLBRUWYAEBBQNX-UHFFFAOYSA-N
Target: Allene oxide synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q96242
Assay: Inhibition of recombinant Arabidopsis thaliana allene oxide synthase activity by spectrophotometry
Measurement: IC50 = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 421.54, ALogP 5.22, HBA 6, HBD 0, PSA 66.24, QED 0.28
Compound (SMILES): COC(=O)CCCCCCCOC(Cn1cncn1)c1ccc(OC)cc1
InChIKey: YWKZJVBDXGGNDS-UHFFFAOYSA-N
Target: Allene oxide synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q96242
Assay: Inhibition of recombinant Arabidopsis thaliana allene oxide synthase activity by spectrophotometry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 375.47, ALogP 3.56, HBA 7, HBD 0, PSA 75.47, QED 0.39
Compound (SMILES): COC(=O)CCCCCCCOC(Cn1cncn1)c1cccc(OC)c1
InChIKey: AKSXRAGRDNSUKZ-UHFFFAOYSA-N
Target: Allene oxide synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q96242
Assay: Inhibition of recombinant Arabidopsis thaliana allene oxide synthase activity by spectrophotometry
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.47, ALogP 3.56, HBA 7, HBD 0, PSA 75.47, QED 0.39
Compound (SMILES): COC(=O)CCCCCCCOC(Cn1cncn1)c1ccccc1
InChIKey: IHJQEQCWEDAFJG-UHFFFAOYSA-N
Target: Allene oxide synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q96242
Assay: Inhibition of recombinant Arabidopsis thaliana allene oxide synthase activity by spectrophotometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.44, ALogP 3.55, HBA 6, HBD 0, PSA 66.24, QED 0.43
Compound (SMILES): CCC(CC)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: YEKIDIXGBGAKTB-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ4 photosystem II protein D1 Leu275Phe mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 347.21, ALogP 3.64, HBA 4, HBD 0, PSA 51.44, QED 0.8
Compound (SMILES): CC(C)(C)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: AAMYARFTPGWJFZ-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ4 photosystem II protein D1 Leu275Phe mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 333.19, ALogP 3.25, HBA 4, HBD 0, PSA 51.44, QED 0.7
Compound (SMILES): CC(C)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: MAJOWZSHDXILGY-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ4 photosystem II protein D1 Leu275Phe mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 319.16, ALogP 2.86, HBA 4, HBD 0, PSA 51.44, QED 0.76
Compound (SMILES): CC(C)(C)CC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: GRMMXTXMANEDMZ-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 347.21, ALogP 3.64, HBA 4, HBD 0, PSA 51.44, QED 0.74
Compound (SMILES): CCCOC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: COYXBRFTQLIGBA-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 335.16, ALogP 2.59, HBA 5, HBD 0, PSA 60.67, QED 0.81
Compound (SMILES): O=C1C(=O)c2c(nc3ccccn23)C(Br)=C1CC(F)(F)F
InChIKey: PPAOEHGGJRNCJR-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 359.1, ALogP 3.16, HBA 4, HBD 0, PSA 51.44, QED 0.74
Compound (SMILES): O=C1C(=O)c2c(nc3ccccn23)C(Br)=C1c1ccccc1
InChIKey: UZYXKCWIVJPDSO-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 353.18, ALogP 3.36, HBA 4, HBD 0, PSA 51.44, QED 0.63
Compound (SMILES): O=C1NCCOC1SCc1cccc(C(F)(F)F)c1
InChIKey: BVJYXEXXFVJPCR-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 JM 101 by HPLC analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 291.29, ALogP 2.41, HBA 3, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CN1CCOC(Cc2cccc(C(F)(F)F)c2)C1=O
InChIKey: XQCRMYAQKALQIN-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 JM 101 by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.25, ALogP 2.11, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): C[C@H]1CO[C@@H](Cc2cccc(C(F)(F)F)c2)C(=O)N1
InChIKey: SPUSRMYNUNJQKE-KWQFWETISA-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 JM 101 by HPLC analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 273.25, ALogP 2.15, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=C1NCCOC1Cc1cccc(C(F)(F)F)c1
InChIKey: GHWIUWGXKLEDFU-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 JM 101 by HPLC analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 259.23, ALogP 1.76, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): O=C1NCCOC1Sc1cccc(C(F)(F)F)c1
InChIKey: TZPBEBWPXFUTPV-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 JM 101 by HPLC analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 277.27, ALogP 2.27, HBA 3, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CN1CCOC(c2cccc(C(F)(F)F)c2)C1=O
InChIKey: RWDYWMYZNIJSBR-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 JM 101 by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.23, ALogP 2.24, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): C[C@H]1CO[C@H](Cc2cccc(C(F)(F)F)c2)C(=O)N1
InChIKey: SPUSRMYNUNJQKE-GZMMTYOYSA-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 JM 101 by HPLC analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 273.25, ALogP 2.15, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): C[C@@H]1CO[C@@H](Cc2cccc(C(F)(F)F)c2)C(=O)N1
InChIKey: SPUSRMYNUNJQKE-KCJUWKMLSA-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 JM 101 by HPLC analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 273.25, ALogP 2.15, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=[N+]([O-])/C=C1/NCCCN1Cc1ccc(Cl)nc1
InChIKey: GEOWRBWWMXCKFQ-FLIBITNWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Mus musculus
UniProt: O70174
Assay: Inhibition of [3H]nicotine binding to alpha4 nicotinic acetylcholine receptor in Mus musculus (mouse) M10 cells co-expressing beta2 nicotinic acetylcholine receptor subunits
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 268.7, ALogP 1.61, HBA 5, HBD 1, PSA 71.3, QED 0.51
Compound (SMILES): C#CCOc1cc(-n2nc(C(C)(C)C)sc2=O)c(Cl)cc1Cl
InChIKey: NJZXYZBBMXJJCK-UHFFFAOYSA-N
Target: Oxygen-dependent coproporphyrinogen-III oxidase, chloroplastic (SINGLE PROTEIN), Hordeum vulgare
UniProt: Q42840
Assay: Inhibition of protoporphyrin oxidase in Hordeum vulgare (barley) etioplast using protogen as substrate incubated for 15 min prior to substrate addition measured for 60 secs by spectrophotometric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 357.26, ALogP 3.91, HBA 5, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): OCC1(CO)CO/C(=N\c2ccccc2F)N1
InChIKey: SIMCYXYXEVCBJJ-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Sus scrofa
UniProt: I3LIR5
Assay: Inhibition of Sus scrofa (pig) trehalase using trehaloase as substrate incubated for 15 min prior to substrate addition measured after 1.5 hr by spectrophotometric analysis
Measurement: IC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 240.23, ALogP 0.16, HBA 4, HBD 3, PSA 74.08, QED 0.7
Compound (SMILES): OCC1(CO)CO/C(=N\c2ccc(F)c(Cl)c2)N1
InChIKey: BLHMXDGTKKMIPU-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Sus scrofa
UniProt: I3LIR5
Assay: Inhibition of Sus scrofa (pig) trehalase using trehaloase as substrate incubated for 15 min prior to substrate addition measured after 1.5 hr by spectrophotometric analysis
Measurement: IC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.68, ALogP 0.81, HBA 4, HBD 3, PSA 74.08, QED 0.76
Compound (SMILES): CCCCNC(=O)N1CCC(c2nc(-c3c(-c4ccccc4F)noc3C)cs2)CC1
InChIKey: YAXVKFRTUNVXDN-UHFFFAOYSA-N
Target: C-terminal processing protease of the D1 protein (SINGLE PROTEIN), Spinacia oleracea
UniProt: Q36792
Assay: Competitive inhibition of CtpA in Spinacia oleracea (spinach) thylakoids using S24 substrate incubated for 30 min by HPLC method based double-reciprocal pot and Dixon plot
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 442.56, ALogP 5.6, HBA 5, HBD 1, PSA 71.26, QED 0.5
Compound (SMILES): CCOP(=S)(OCC)SCCN1C(=O)c2ccccc2C1=O
InChIKey: JYIPCLKPALTXLQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equus caballus (horse) serum butyrylcholinesterase by Ellman's method
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 359.41, ALogP 3.31, HBA 6, HBD 0, PSA 55.84, QED 0.52
Compound (SMILES): CCOP(=S)(OCC)SCc1ccc2ccccc2n1
InChIKey: GFZRAVDQCBNJMW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equus caballus (horse) serum butyrylcholinesterase by Ellman's method
Measurement: IC50 = 12010 nM (pChEMBL 4.920000076293945)
Descriptors: MW 327.41, ALogP 4.77, HBA 5, HBD 0, PSA 31.35, QED 0.68
Compound (SMILES): CCOP(=S)(OCC)SCc1cccc(CSP(=S)(OCC)OCC)n1
InChIKey: RMYLUVWFLAZSNS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equus caballus (horse) serum butyrylcholinesterase by Ellman's method
Measurement: IC50 = 56840 nM (pChEMBL 4.25)
Descriptors: MW 475.6, ALogP 6.14, HBA 9, HBD 0, PSA 49.81, QED 0.3
Compound (SMILES): CCOP(=S)(OCC)SCc1ccccn1
InChIKey: QFUXDLNVRZHSCE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equus caballus (horse) serum butyrylcholinesterase by Ellman's method
Measurement: IC50 = 16860 nM (pChEMBL 4.769999980926514)
Descriptors: MW 277.35, ALogP 3.61, HBA 5, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): CCOP(=S)(OCC)SCc1ccncc1
InChIKey: NPPOFJFMUPHIHN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equus caballus (horse) serum butyrylcholinesterase by Ellman's method
Measurement: IC50 = 17820 nM (pChEMBL 4.75)
Descriptors: MW 277.35, ALogP 3.61, HBA 5, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): CCOP(=O)(OCC)SCCN1C(=O)c2ccccc2C1=O
InChIKey: OAQMLOVYIRDHFX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equus caballus (horse) serum butyrylcholinesterase by Ellman's method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 343.34, ALogP 3.2, HBA 6, HBD 0, PSA 72.91, QED 0.53
Compound (SMILES): CCOP(=O)(OCC)SCc1ccccn1
InChIKey: WERMETBCUODLSR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equus caballus (horse) serum butyrylcholinesterase by Ellman's method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 261.28, ALogP 3.5, HBA 5, HBD 0, PSA 48.42, QED 0.7
Compound (SMILES): CCOP(=O)(OCC)SCc1ccc2ccccc2n1
InChIKey: WSKJULADDGQUJV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equus caballus (horse) serum butyrylcholinesterase by Ellman's method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 311.34, ALogP 4.65, HBA 5, HBD 0, PSA 48.42, QED 0.7
Compound (SMILES): CCOP(=O)(OCC)SCc1cccc(CSP(=O)(OCC)OCC)n1
InChIKey: REXCURJTWGGHNJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equus caballus (horse) serum butyrylcholinesterase by Ellman's method
Measurement: IC50 = 22860 nM (pChEMBL 4.639999866485596)
Descriptors: MW 443.46, ALogP 5.91, HBA 9, HBD 0, PSA 83.95, QED 0.33
Compound (SMILES): CCOP(=O)(OCC)SCc1ccncc1
InChIKey: YPBUJSPCAGICDV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equus caballus (horse) serum butyrylcholinesterase by Ellman's method
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 261.28, ALogP 3.5, HBA 5, HBD 0, PSA 48.42, QED 0.7
Compound (SMILES): Cc1ccc(Cn2cnc3cc(C)c(C)cc32)cc1
InChIKey: PRIOFQYYSHATGH-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl-ACP reductase-NADH complex
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 250.34, ALogP 4.01, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): CCCCCCn1c(N)nc2ccccc21
InChIKey: DAUBVHYSFXTNAX-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: EC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 217.32, ALogP 3.2, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): OCC1(CO)CO/C(=N\c2ccc(F)c(F)c2F)N1
InChIKey: GIWMOQTVFFAUOW-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Sus scrofa
UniProt: I3LIR5
Assay: Inhibition of Sus scrofa (pig) trehalase using trehaloase as substrate incubated for 15 min prior to substrate addition measured after 1.5 hr by spectrophotometric analysis
Measurement: IC50 = 85113.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 276.21, ALogP 0.43, HBA 4, HBD 3, PSA 74.08, QED 0.7
Compound (SMILES): OC[C@H]1O[C@H](NC2=N[C@@H]3[C@H](O2)[C@@H](O)[C@H](O)[C@]3(O)CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NRKVPNOUINUNKY-UXTOMXPUSA-N
Target: Trehalase (SINGLE PROTEIN), Bombyx mori
UniProt: P32358
Assay: Inhibition of Bombyx mori trehalase
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 366.32, ALogP -6.04, HBA 12, HBD 9, PSA 204.69, QED 0.23
Compound (SMILES): O=S(=O)(CCc1ccccc1)CC(O)(O)C(F)(F)F
InChIKey: RBNUZFAOIRZVQC-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of Sus scrofa (pig) carboxylesterase isolated from liver in using p-nitrophenyl acetate as substrate incubated for 5 min prior to substrate addition measured for 2 min by spectrophotometric analysis
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 298.28, ALogP 0.89, HBA 4, HBD 2, PSA 74.6, QED 0.79
Compound (SMILES): CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3C4=C(C[C@H]23)[C@@H](O)CCC4(C)C)OC1=O
InChIKey: VOFXXOPWCBSPAA-KCNJUGRMSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human HaCaT-ARE-Luc cells expressing Nqo1 ARE-Luc reporter plasmid incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 346.38, ALogP 2.14, HBA 6, HBD 1, PSA 82.06, QED 0.36
Compound (SMILES): CN(C)C(=O)Nc1ccc(C#N)cc1
InChIKey: RUQIHUKZFGRXLO-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II mediated electron transport in Spinacia oleracea (spinach) thylakoids assessed as reduction of 2,6-dichloropheno indophenol dye
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 189.22, ALogP 1.65, HBA 2, HBD 1, PSA 56.13, QED 0.73
Compound (SMILES): CN(C)C(=O)Nc1ccc(I)cc1
InChIKey: QXWBCYDYAGDZBL-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II mediated electron transport in Spinacia oleracea (spinach) thylakoids assessed as reduction of 2,6-dichloropheno indophenol dye
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 290.1, ALogP 2.38, HBA 1, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CN(C)C(=O)Nc1ccc(Br)cc1
InChIKey: GSNZNZUNAJCHDO-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II mediated electron transport in Spinacia oleracea (spinach) thylakoids assessed as reduction of 2,6-dichloropheno indophenol dye
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 243.1, ALogP 2.54, HBA 1, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CN(C)C(=O)Nc1ccc(O)cc1
InChIKey: FYUNLALTDJKUHL-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II mediated electron transport in Spinacia oleracea (spinach) thylakoids assessed as reduction of 2,6-dichloropheno indophenol dye
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 180.21, ALogP 1.49, HBA 2, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): CN(C)C(=O)Nc1cccc(F)c1
InChIKey: ANWCBSUPTRJETC-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Marchantia polymorpha
UniProt: P06402
Assay: Inhibition of photosystem II mediated electron transport in Marchantia polymorpha PA cells assessed as fluorescence in chlorophyll after 10 min
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 182.2, ALogP 1.92, HBA 1, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CN(C)C(=O)Nc1cccc(Cl)c1
InChIKey: QLQDWOFJALEHSP-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Marchantia polymorpha
UniProt: P06402
Assay: Inhibition of photosystem II mediated electron transport in Marchantia polymorpha PA cells assessed as fluorescence in chlorophyll after 10 min
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 198.65, ALogP 2.43, HBA 1, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)N(C)C)c1
InChIKey: BGDUKFUILQWOAE-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Marchantia polymorpha
UniProt: P06402
Assay: Inhibition of photosystem II mediated electron transport in Marchantia polymorpha PA cells assessed as fluorescence in chlorophyll after 10 min
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 194.23, ALogP 1.79, HBA 2, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CN(C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: FRDCRCKHAAQIRU-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Marchantia polymorpha
UniProt: P06402
Assay: Inhibition of photosystem II mediated electron transport in Marchantia polymorpha PA cells assessed as fluorescence in chlorophyll after 10 min
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 209.21, ALogP 1.69, HBA 3, HBD 1, PSA 75.48, QED 0.59
Compound (SMILES): CN(C)C(=O)Nc1cccc(C#N)c1
InChIKey: ZDWFQUORZLHJSX-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II mediated electron transport in Spinacia oleracea (spinach) thylakoids assessed as reduction of 2,6-dichloropheno indophenol dye
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 189.22, ALogP 1.65, HBA 2, HBD 1, PSA 56.13, QED 0.73
Compound (SMILES): CN(C)C(=O)Nc1cccc(O)c1
InChIKey: HQSQPMWCWCOTBH-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II mediated electron transport in Spinacia oleracea (spinach) thylakoids assessed as reduction of 2,6-dichloropheno indophenol dye
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 180.21, ALogP 1.49, HBA 2, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): CN(C)C(=O)Nc1ccc(F)cc1
InChIKey: GNIZUUCYAIPGKZ-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Marchantia polymorpha
UniProt: P06402
Assay: Inhibition of photosystem II mediated electron transport in Marchantia polymorpha PA cells assessed as fluorescence in chlorophyll after 10 min
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 182.2, ALogP 1.92, HBA 1, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)N(C)C)cc1
InChIKey: QTERLAXNZRFFMZ-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Marchantia polymorpha
UniProt: P06402
Assay: Inhibition of photosystem II mediated electron transport in Marchantia polymorpha PA cells assessed as fluorescence in chlorophyll after 10 min
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 178.24, ALogP 2.09, HBA 1, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)N(C)C)cc1
InChIKey: LCLYWJDPJMDAQN-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Marchantia polymorpha
UniProt: P06402
Assay: Inhibition of photosystem II mediated electron transport in Marchantia polymorpha PA cells assessed as fluorescence in chlorophyll after 10 min
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 194.23, ALogP 1.79, HBA 2, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: CDHBAZHPEVDWMO-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Marchantia polymorpha
UniProt: P06402
Assay: Inhibition of photosystem II mediated electron transport in Marchantia polymorpha PA cells assessed as fluorescence in chlorophyll after 10 min
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 232.21, ALogP 2.8, HBA 1, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CN(C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: UPFXGZRGZGFYDC-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II mediated electron transport in Spinacia oleracea (spinach) thylakoids assessed as reduction of 2,6-dichloropheno indophenol dye
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 209.21, ALogP 1.69, HBA 3, HBD 1, PSA 75.48, QED 0.59
Compound (SMILES): O=[N+]([O-])/N=C1/NCCN1Cc1cnc(Cl)c(F)c1
InChIKey: MPZGGXWUKCTBTO-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]imidacloprid from Musca domestica (house fly)-head membrane nAChR
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 273.66, ALogP 0.83, HBA 3, HBD 1, PSA 83.66, QED 0.5