lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C/C=N/NC(=O)c1ccncc1
InChIKey: YLWYNCPRXFCNLQ-WYIUXTECSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 189.22, ALogP 1.37, HBA 3, HBD 1, PSA 54.35, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(SC)cc1)N2C
InChIKey: NGSZLOCYHZRIMB-UHDQLFAASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 305.44, ALogP 3.15, HBA 4, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CCCN1C2CCC1[C@@H](C(=O)OC)[C@@H](c1ccc(SCC)cc1)C2
InChIKey: XIHXZWUTKBABCV-IOXAMRCBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 347.52, ALogP 4.32, HBA 4, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCSc1ccc([C@H]2CC3CCC([C@H]2C(=O)OC)N3C)cc1
InChIKey: BYRGPNIGCQCEQB-INXRADFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 319.47, ALogP 3.54, HBA 4, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(SC(C)C)cc1)N2C
InChIKey: ICUSSYNHQDIHBC-CCRGXQTGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 333.5, ALogP 3.93, HBA 4, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(SC(F)(F)F)cc1)N2C
InChIKey: UVNCBAMPWZRVGM-CPWXKJDLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 359.41, ALogP 4.04, HBA 4, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(SC)c(Br)c1)N2C
InChIKey: NNQDGWJXUJCRBF-MENKECLHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 384.34, ALogP 3.91, HBA 4, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(OC)cc1)N2C
InChIKey: GNESBMMZVPTREH-UHDQLFAASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 289.38, ALogP 2.43, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc([S+](C)[O-])c(Br)c1)N2C
InChIKey: OMORUWMYPOOINH-YNYQRCFRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 400.34, ALogP 2.93, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): CCS(=O)(=O)N1CC2(CCN(C(=O)Nc3cn(-c4ccc(F)cc4)cn3)CC2)c2ccccc21
InChIKey: NYIURXPONDEBKU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 483.57, ALogP 3.75, HBA 5, HBD 1, PSA 87.54, QED 0.61
Compound (SMILES): CCS(=O)(=O)N1CC2(CCN(C(=O)Nc3cn(-c4ccccc4OC)cn3)CC2)c2ccccc21
InChIKey: MMRFZUPMOHQKGS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 495.61, ALogP 3.62, HBA 6, HBD 1, PSA 96.77, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cc(-c4ccccc4)n[nH]3)CC2)c2ccccc21
InChIKey: UQMCXVQGPKQZBJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 451.55, ALogP 3.42, HBA 4, HBD 2, PSA 98.4, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cnc4ccccc4c3)CC2)c2ccccc21
InChIKey: ULAMMVZJUFHNRG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 436.54, ALogP 3.58, HBA 4, HBD 1, PSA 82.61, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc4ncccc4c3)CC2)c2ccccc21
InChIKey: NJHXQCFMMHFIRQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 436.54, ALogP 3.58, HBA 4, HBD 1, PSA 82.61, QED 0.67
Compound (SMILES): CCS(=O)(=O)N1CC2(CCN(C(=O)Nc3cn(-c4cccc(OC)c4)cn3)CC2)c2ccccc21
InChIKey: SXWUZUQEEUTGEX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.61, ALogP 3.62, HBA 6, HBD 1, PSA 96.77, QED 0.58
Compound (SMILES): CCS(=O)(=O)N1CC2(CCN(C(=O)Nc3cn(-c4ccc(OC)cc4)cn3)CC2)c2ccccc21
InChIKey: PQPIDCAYRUDXTM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 495.61, ALogP 3.62, HBA 6, HBD 1, PSA 96.77, QED 0.58
Compound (SMILES): COc1cccc2sc(NC(=O)N3CCC4(CC3)CN(S(C)(=O)=O)c3ccccc34)nc12
InChIKey: GAUCTLITYHCUNI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 472.59, ALogP 3.65, HBA 6, HBD 1, PSA 91.84, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cn(-c4ccccc4F)cn3)CC2)c2ccccc21
InChIKey: ZESLUYMEFDBGII-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 469.54, ALogP 3.36, HBA 5, HBD 1, PSA 87.54, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ncc(-c4ccccc4)s3)CC2)c2ccccc21
InChIKey: YZODHSJHTVOBBD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 468.6, ALogP 4.16, HBA 5, HBD 1, PSA 82.61, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3nnc(-c4ccccc4)s3)CC2)c2ccccc21
InChIKey: MOSLKEUUIHLPPL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 469.59, ALogP 3.55, HBA 6, HBD 1, PSA 95.5, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3nc4cc(Cl)ccc4o3)CC2)c2ccccc21
InChIKey: IMGIFCKAGVOILR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 460.94, ALogP 3.83, HBA 5, HBD 1, PSA 95.75, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cc(-c4ccccc4)no3)CC2)c2ccccc21
InChIKey: PKZMOUHZNIOZFX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 452.54, ALogP 3.69, HBA 5, HBD 1, PSA 95.75, QED 0.65
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cn(-c4ccccc4)cn3)CC2)c2ccccc21
InChIKey: CQLIDKZLWXMGGB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 451.55, ALogP 3.22, HBA 5, HBD 1, PSA 87.54, QED 0.66
Compound (SMILES): CCS(=O)(=O)N1CC2(CCN(C(=O)Nc3cn(-c4ccccc4)cn3)CC2)c2ccccc21
InChIKey: UOMVXJHAKDORKF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 465.58, ALogP 3.61, HBA 5, HBD 1, PSA 87.54, QED 0.64
Compound (SMILES): CCS(=O)(=O)N1CC2(CCN(C(=O)Nc3cn(-c4ccccc4F)cn3)CC2)c2ccccc21
InChIKey: SGGVMJQOWNYCPL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 483.57, ALogP 3.75, HBA 5, HBD 1, PSA 87.54, QED 0.61
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-c4ccco4)cc3)CC2)c2ccccc21
InChIKey: LWGMNIKEBZEZLC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 451.55, ALogP 4.29, HBA 4, HBD 1, PSA 82.86, QED 0.64
Compound (SMILES): CCS(=O)(=O)N1CC2(CCN(C(=O)Nc3cn(-c4cccc(F)c4)cn3)CC2)c2ccccc21
InChIKey: OGCAXBQBSYNZTA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 483.57, ALogP 3.75, HBA 5, HBD 1, PSA 87.54, QED 0.61
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cn(-c4cccc(F)c4)cn3)CC2)c2ccccc21
InChIKey: JUIJIABZPOMHRA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 469.54, ALogP 3.36, HBA 5, HBD 1, PSA 87.54, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc4ccccc4n3)CC2)c2ccccc21
InChIKey: RCIKNTBWAKZQCF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 436.54, ALogP 3.58, HBA 4, HBD 1, PSA 82.61, QED 0.67
Compound (SMILES): CC(=O)c1c(O)ccc2c(-c3ccccc3)cc(=O)oc12
InChIKey: WQXIMVYXEFLLAN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.28, ALogP 3.37, HBA 4, HBD 1, PSA 67.51, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-c4cscn4)cc3)CC2)c2ccccc21
InChIKey: YJMQVJHHZCJXPU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 468.6, ALogP 4.16, HBA 5, HBD 1, PSA 82.61, QED 0.63
Compound (SMILES): Cn1ccnc1-c1ccc(NC(=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)cc1
InChIKey: ZXEDSFZDQFVJKL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 465.58, ALogP 3.43, HBA 5, HBD 1, PSA 87.54, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)c(Br)c1
InChIKey: LBFJKAVSXZGFAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 369.24, ALogP 2.28, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccn2)cc1
InChIKey: AVVKIKWNABJSCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 291.33, ALogP 0.91, HBA 4, HBD 2, PSA 102.15, QED 0.87
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(CCc2ccc(O)c(O)c2)cc1
InChIKey: MSMQHCNIVJOKRR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 497.16, ALogP 6.3, HBA 4, HBD 2, PSA 77.84, QED 0.19
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(CCc2cccc(O)c2)cc1
InChIKey: JWIJBMTZBIEELR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 481.16, ALogP 6.59, HBA 3, HBD 1, PSA 57.61, QED 0.26
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(/C=C/c2ccccc2)c1
InChIKey: UQPGKXDGPCMIOX-MDZDMXLPSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.15, ALogP 7.27, HBA 2, HBD 0, PSA 37.38, QED 0.18
Compound (SMILES): COc1cccc(CCc2cccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)c2)c1
InChIKey: LPRDFXAERLBTQG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 495.19, ALogP 6.89, HBA 3, HBD 0, PSA 46.61, QED 0.22
Compound (SMILES): N#CCN1C(=O)COc2cc(F)c(N3C(=O)c4ccccc4C3=O)cc21
InChIKey: VZTBLNIXLGBJNS-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 351.29, ALogP 1.88, HBA 5, HBD 0, PSA 90.71, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: ZQWXOBLMDBJRLY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.37, ALogP 1.58, HBA 4, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc(CCc2ccccc2)cc1
InChIKey: AXTFYGWMYSVZKF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.38, ALogP 4.27, HBA 2, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): COc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1OC
InChIKey: OYXKKTJMBBRJMX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 387.44, ALogP 4.29, HBA 4, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): COc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIKey: CRWGIKAUSJNKIC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.41, ALogP 4.28, HBA 3, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc(CCc2ccc(O)cc2)cc1
InChIKey: OFQPQJJVXCUPFR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 343.38, ALogP 3.98, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): COc1ccc(CCc2ccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc2)cc1
InChIKey: UQMCVDAPRKWQME-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 495.19, ALogP 6.89, HBA 3, HBD 0, PSA 46.61, QED 0.22
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(CCc2ccc(O)cc2)cc1
InChIKey: PGZFUFYKPUNVFR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.16, ALogP 6.59, HBA 3, HBD 1, PSA 57.61, QED 0.26
Compound (SMILES): COC(=O)[C@@H]1COC(c2cccc(OC(=O)NC3CCCCC3)c2)=N1
InChIKey: HAMTZHORKYWWPS-HNNXBMFYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat brain assessed as by liquid scintillation counting
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 346.38, ALogP 2.43, HBA 6, HBD 1, PSA 86.22, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccncc2)cc1
InChIKey: CXBVXOMVANONBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 291.33, ALogP 0.91, HBA 4, HBD 2, PSA 102.15, QED 0.87
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc(CCc2ccc(O)c(O)c2)cc1
InChIKey: RZUPIZSDKRTTHJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 359.38, ALogP 3.68, HBA 4, HBD 2, PSA 77.84, QED 0.55
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1CCc1ccccc1
InChIKey: FKRZWNNFTCLNFL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in HEK293 cells co-expressing CMX-beta-galactosidase incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.16, ALogP 6.89, HBA 2, HBD 0, PSA 37.38, QED 0.24
Compound (SMILES): COc1ccc(/C=C/c2cccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)c2)cc1OC
InChIKey: ACLOSINMMSLCHB-VOTSOKGWSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 523.2, ALogP 7.29, HBA 4, HBD 0, PSA 55.84, QED 0.15
Compound (SMILES): C[C@@H]1CN=C(c2cccc(OC(=O)NC3CCCCC3)c2)O1
InChIKey: DUVTVHFQFXHONO-GFCCVEGCSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat brain assessed as by liquid scintillation counting
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 302.37, ALogP 3.27, HBA 4, HBD 1, PSA 59.92, QED 0.93
Compound (SMILES): C[C@H]1CN=C(c2cccc(OC(=O)NC3CCCCC3)c2)O1
InChIKey: DUVTVHFQFXHONO-LBPRGKRZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat brain assessed as by liquid scintillation counting
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 302.37, ALogP 3.27, HBA 4, HBD 1, PSA 59.92, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(F)c1
InChIKey: XAKMDYVUOKFDSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 314.36, ALogP 1.72, HBA 4, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(Cl)c1
InChIKey: XYVXWJDWSLYIMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 330.82, ALogP 2.23, HBA 4, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccncc2)cc1
InChIKey: DWBDLRRSMVHYTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 319.39, ALogP 0.63, HBA 4, HBD 2, PSA 102.15, QED 0.81
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc(/C=C/c2ccccc2)cc1
InChIKey: NTDZLFGRAUKENS-ZHACJKMWSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.37, ALogP 4.66, HBA 2, HBD 0, PSA 37.38, QED 0.52
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(/C=C/c2ccc(O)c(O)c2)c1
InChIKey: WZEUOZFLJDPKMG-SNAWJCMRSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 495.14, ALogP 6.68, HBA 4, HBD 2, PSA 77.84, QED 0.14
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(CCc2cccc(O)c2)c1
InChIKey: CWOZAVNAEIIMQN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 481.16, ALogP 6.59, HBA 3, HBD 1, PSA 57.61, QED 0.26
Compound (SMILES): [3H]c1ccc([C@H](C)N/C(=N/C#N)Nc2cccc3ncccc23)cc1
InChIKey: PQYCRDPLPKGSME-MEVLSXKGSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Binding affinity at human P2X7 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 315.38, ALogP 3.83, HBA 3, HBD 2, PSA 73.1, QED 0.44
Compound (SMILES): N=C1N[C@@H]2O[C@@H]3NC(=N)N[C@]34[C@H]([C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H]4O[C@H]3[C@H](CNC(=O)c4cc(Br)c(Br)[nH]4)[C@@H](CNC(=O)c4cc(Br)c(Br)[nH]4)[C@@H]4[C@]5(O)NC(=N)N[C@@H]5O[C@@H]5NC(=N)N[C@]453)[C@]2(O)N1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PWAQCZXQKIUIBJ-AACIOKPJSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced pore formation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1638.22
Compound (SMILES): N=C1N[C@@H]2O[C@@H]3NC(=N)N[C@]34[C@H]([C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H]4O[C@H]3[C@H](CNC(=O)c4cc(Br)c(Br)[nH]4)[C@@H](CNC(=O)c4cc(Br)c(Br)[nH]4)[C@H]4[C@]5(O)NC(=N)N[C@@H]5O[C@@H]5NC(=N)N[C@]534)[C@]2(O)N1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PWAQCZXQKIUIBJ-JGPXLICKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced pore formation
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1638.22
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(C2=N[C@@H](Cc3c[nH]c4ccccc34)CO2)c1
InChIKey: AXOQBOXZTNAIOR-FQEVSTJZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat brain assessed as by liquid scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 417.51, ALogP 4.98, HBA 4, HBD 2, PSA 75.71, QED 0.61
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2ccccc2)s1
InChIKey: PQGMZYDYQJPUJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 298.35, ALogP 0.37, HBA 6, HBD 2, PSA 115.04, QED 0.79
Compound (SMILES): COc1ccc(/C=C/c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1OC
InChIKey: LJGBVEUBOGDWBB-BQYQJAHWSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 385.42, ALogP 4.67, HBA 4, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): COc1ccc(CCc2cccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)c2)cc1
InChIKey: XXNGDPQKHJDHDN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 495.19, ALogP 6.89, HBA 3, HBD 0, PSA 46.61, QED 0.22
Compound (SMILES): Cc1cn(C[C@H]2C[C@H](NC(=O)C(N)CO)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: GVYJQGUQRFXYNC-TVTJGUELSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Inhibition of bovine pancreatic RNase A by spectrophotometric assay
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 342.35, ALogP -3.2, HBA 8, HBD 5, PSA 159.67, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(Br)c1
InChIKey: KVGHLXAKCYPEFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 375.27, ALogP 2.34, HBA 4, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): COc1ccc(CCc2ccccc2N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1OC
InChIKey: UROSCDVZSHWIDU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 525.22, ALogP 6.9, HBA 4, HBD 0, PSA 55.84, QED 0.2
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(/C=C/c2ccccc2)cc1
InChIKey: ACXQAYBUGCBSSN-VOTSOKGWSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.15, ALogP 7.27, HBA 2, HBD 0, PSA 37.38, QED 0.18
Compound (SMILES): COc1cccc2[nH]cc(Cc3c[nH]c4cccc(OC)c34)c12
InChIKey: XKPRSAFEXKQDCI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 4.26, HBA 2, HBD 2, PSA 50.04, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2cccs2)cc1
InChIKey: HFRDTVPDZVGHGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 310.4, ALogP 1.25, HBA 4, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2cccs2)cc1
InChIKey: DWGJCBRJYFGGNR-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 324.43, ALogP 1.3, HBA 4, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2cccs2)s1
InChIKey: KROUVPYNINHEBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 by stopped flow CO2 hydrase assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 304.38, ALogP 0.43, HBA 7, HBD 2, PSA 115.04, QED 0.79
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1CCc1ccc(O)c(O)c1
InChIKey: NUIRGDYSUOJTOH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 497.16, ALogP 6.3, HBA 4, HBD 2, PSA 77.84, QED 0.19
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(CCc2ccc(O)cc2)c1
InChIKey: TYJQTSNBDAHITD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 481.16, ALogP 6.59, HBA 3, HBD 1, PSA 57.61, QED 0.26
Compound (SMILES): CCCCC1NCCc2cc(Cl)c(OC)cc21
InChIKey: XYKYEUZINFOQBW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 17258.38 nM (pChEMBL 4.760000228881836)
Descriptors: MW 253.77, ALogP 3.73, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCCCC1c2cc(OC)c(Cl)cc2CCN1C
InChIKey: VYAPXFMCGMTZHX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 7277.8 nM (pChEMBL 5.139999866485596)
Descriptors: MW 267.8, ALogP 4.07, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CCCCC1NCCc2cc(Cl)c(O)cc21
InChIKey: ACJUSWFGYPTYCW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 1207.81 nM (pChEMBL 5.920000076293945)
Descriptors: MW 239.75, ALogP 3.42, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): CCCCC1c2cc(O)c(Cl)cc2CCN1C
InChIKey: HEPGAIWFPSKHHV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 1137.63 nM (pChEMBL 5.940000057220459)
Descriptors: MW 253.77, ALogP 3.76, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: JWDLYKTZCRIGNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 290.34, ALogP 1.52, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2)cc1
InChIKey: FTDLZZRRCJRQAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 304.37, ALogP 1.19, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccccc2)cc1
InChIKey: DIZLDASYQVXHTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 318.4, ALogP 1.24, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc(/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: ZPSXLDRGOUALHZ-AATRIKPKSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.37, ALogP 4.07, HBA 4, HBD 2, PSA 77.84, QED 0.42
Compound (SMILES): COc1cccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1
InChIKey: CNZNMDJWLSHLJZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 357.41, ALogP 4.28, HBA 3, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(CCc2ccccc2)c1
InChIKey: YDTATDXEIIVAQM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.16, ALogP 6.89, HBA 2, HBD 0, PSA 37.38, QED 0.24
Compound (SMILES): COc1ccc(CCc2cccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)c2)cc1OC
InChIKey: YQHDDDLAABOHBB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.22, ALogP 6.9, HBA 4, HBD 0, PSA 55.84, QED 0.2
Compound (SMILES): COc1ccc(/C=C/c2ccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc2)cc1OC
InChIKey: RDPYBBXRFUBMME-ONEGZZNKSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 523.2, ALogP 7.29, HBA 4, HBD 0, PSA 55.84, QED 0.15
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]cc(Cc3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1
InChIKey: DPHKLRAICLJWHM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.31, ALogP 4.06, HBA 4, HBD 2, PSA 117.86, QED 0.43
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIKey: SNHDZSKBARVGQI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 6.14, HBA 0, HBD 2, PSA 31.58, QED 0.4
Compound (SMILES): CCCCC1NCCc2cc(O)c(Cl)cc21
InChIKey: UCHLMHDIBLECGN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 3228.49 nM (pChEMBL 5.489999771118164)
Descriptors: MW 239.75, ALogP 3.42, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): COc1cc2c(cc1Cl)CCNC2c1ccccc1
InChIKey: SHKRYSPHCKMQQR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 5997.91 nM (pChEMBL 5.21999979019165)
Descriptors: MW 273.76, ALogP 3.58, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): COc1cc2c(cc1Cl)CCN(C)C2c1ccccc1
InChIKey: VPOGKOASTNUXEU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 814.7 nM (pChEMBL 6.090000152587891)
Descriptors: MW 287.79, ALogP 3.93, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1ccc(CCc2ccccc2N2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: GPIKIQYFADSPRZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 387.44, ALogP 4.29, HBA 4, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccccc1CCc1ccc(O)c(O)c1
InChIKey: ZHKKNZUQHSYYIA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 359.38, ALogP 3.68, HBA 4, HBD 2, PSA 77.84, QED 0.55
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(CCc2ccc(O)c(O)c2)c1
InChIKey: SYQXCJLRSLJMRQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 497.16, ALogP 6.3, HBA 4, HBD 2, PSA 77.84, QED 0.19
Compound (SMILES): COc1cccc(CCc2ccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc2)c1
InChIKey: NZFZSSRHOHMVFN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 495.19, ALogP 6.89, HBA 3, HBD 0, PSA 46.61, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)c(F)c1
InChIKey: NPXJDOTWYYSLEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 308.33, ALogP 1.65, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1cccc(CCc2ccccc2)c1
InChIKey: DJMIPAXALMXBNX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.38, ALogP 4.27, HBA 2, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): COc1ccc(CCc2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1OC
InChIKey: SRSGBGGAMXGBMK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.44, ALogP 4.29, HBA 4, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(CCc2ccccc2)cc1
InChIKey: JTLNPSPMAIAAEY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.16, ALogP 6.89, HBA 2, HBD 0, PSA 37.38, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)c(Cl)c1
InChIKey: PCTUCNXXOLZRTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 324.79, ALogP 2.17, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): COc1ccc(CCc2ccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc2)cc1OC
InChIKey: LTQWLFFFMURTIT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.22, ALogP 6.9, HBA 4, HBD 0, PSA 55.84, QED 0.2
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: TXVRGWLYTBYDLP-OWOJBTEDSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 495.14, ALogP 6.68, HBA 4, HBD 2, PSA 77.84, QED 0.14
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1cccc(CCc2ccc(O)c(O)c2)c1
InChIKey: RQVFGVOHYJNEGD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 359.38, ALogP 3.68, HBA 4, HBD 2, PSA 77.84, QED 0.55
Compound (SMILES): COc1cc2c(cc1Cl)CCNC2Cc1ccccc1
InChIKey: JWQPRNMHWLPRTR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 2355.05 nM (pChEMBL 5.630000114440918)
Descriptors: MW 287.79, ALogP 3.78, HBA 2, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): COc1cc2c(cc1Cl)CCN(C)C2Cc1ccccc1
InChIKey: WRKSBRYMIBBVDQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 1640.59 nM (pChEMBL 5.789999961853027)
Descriptors: MW 301.82, ALogP 4.12, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1
InChIKey: YQUAKORMLHPSLZ-XVFCMESISA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Inhibition of bovine pancreatic RNase A by spectrophotometric assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 323.2, ALogP -2.45, HBA 9, HBD 5, PSA 177.36, QED 0.37
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc(CCc2cccc(O)c2)cc1
InChIKey: TUMZBTITCWKZAT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 343.38, ALogP 3.98, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): Oc1cc2c(cc1Cl)CCNC2Cc1ccccc1
InChIKey: SQICKVBXLWYACA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 325.84 nM (pChEMBL 6.489999771118164)
Descriptors: MW 273.76, ALogP 3.48, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): CNC(=O)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: KZLKGXVYAZMFKX-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 351.76, ALogP 2.97, HBA 3, HBD 2, PSA 78.51, QED 0.8