lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3[C@@H]4CC[C@H]([C@H](C)C(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)O)[C@@]4(C)CC[C@@H]32)C1
InChIKey: FDHILDJBWFYDQT-FCJSVGKGSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 574.76, ALogP 5.23, HBA 6, HBD 3, PSA 131.03, QED 0.28
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3[C@@H]4CC[C@H]([C@H](C)C(=O)NCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)[C@@]4(C)CC[C@@H]32)C1
InChIKey: WVYWNLXUHFXESO-CEVZOLLJSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.79, ALogP 5.62, HBA 6, HBD 3, PSA 131.03, QED 0.25
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3[C@@H]4CC[C@H]([C@H](C)C(=O)NCCC[C@H](NC(=O)OCc5ccccc5)C(=O)O)[C@@]4(C)CC[C@@H]32)C1
InChIKey: HJFJAHHDRLZKFV-YEKXXQHUSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 636.83, ALogP 6.41, HBA 6, HBD 3, PSA 131.03, QED 0.15
Compound (SMILES): COC[C@@H]1CCCN1Cc1c[nH]c2c(O)nc(N)nc12
InChIKey: QIVCGUQPWKLPPR-VIFPVBQESA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP activity
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 277.33, ALogP 0.86, HBA 6, HBD 3, PSA 100.29, QED 0.77
Compound (SMILES): O=C1C(=C(O)c2ccc(O)cc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: ATCPMRLGDPTTHD-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 441.27, ALogP 4.96, HBA 4, HBD 2, PSA 81.08, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: VEFZCIYCJKMBDH-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 450.29, ALogP 4.35, HBA 5, HBD 2, PSA 76.26, QED 0.49
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3[C@@H]4CC[C@H]([C@H](C)C(=O)NCCCC[C@H](NC(=O)OCc5ccccc5)C(=O)OCc5ccccc5)[C@@]4(C)CC[C@@H]32)C1
InChIKey: FYSHEZIINDYYPW-HRMYQWRNSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 740.98, ALogP 8.46, HBA 7, HBD 2, PSA 120.03, QED 0.09
Compound (SMILES): C[C@H](C(=O)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OPPNSMHXPFHBDT-PIBMUTBYSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 594.79, ALogP 5.84, HBA 5, HBD 4, PSA 124.96, QED 0.2
Compound (SMILES): C[C@H](C(=O)NCCC(=O)O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YAKIVEOUPZUBMW-RAOKHAEJSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.59, ALogP 4.15, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): COC(=O)CCCCCCCNC[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NPBLYVPUBWUSAO-BHEGSCIQSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.81, ALogP 7.24, HBA 5, HBD 1, PSA 64.63, QED 0.16
Compound (SMILES): Nc1nc(O)c2[nH]cc(CN3C[C@H](O)C[C@H]3CO)c2n1
InChIKey: NKECDLKEUIBPDM-JGVFFNPUSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP activity
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 279.3, ALogP -0.83, HBA 7, HBD 5, PSA 131.52, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: WUGZVKFZFAGOLI-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 371.4, ALogP 3.59, HBA 5, HBD 2, PSA 76.26, QED 0.58
Compound (SMILES): C[C@H](C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YQRYMHFIQMFSDI-CXHPWERLSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 608.82, ALogP 6.23, HBA 5, HBD 4, PSA 124.96, QED 0.17
Compound (SMILES): C[C@H](C(=O)NCCCC(=O)O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XXBSRLZDUBIABE-KASIMYLCSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.62, ALogP 4.54, HBA 3, HBD 3, PSA 86.63, QED 0.43
Compound (SMILES): COC(=O)[C@@H](N)CCCCNC(=O)[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZCHAVCZESYVIJN-SJCWYIFKSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.71, ALogP 4.35, HBA 5, HBD 3, PSA 101.65, QED 0.27
Compound (SMILES): C[C@H](CNCCCCCCC(=O)O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QWQFPPVMSBGIJB-XJVGCGQLSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.72, ALogP 6.19, HBA 3, HBD 3, PSA 69.56, QED 0.27
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(C(O)=C2C(=O)N(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1
InChIKey: GYUSJHOPPLOKBI-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 553.45, ALogP 4.94, HBA 5, HBD 2, PSA 93.19, QED 0.18
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3[C@@H]4CC[C@H]([C@H](C)CNCCCC(=O)O)[C@@]4(C)CC[C@@H]32)C1
InChIKey: IRKSMPSMJBSGJT-UTSTZFFLSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.67, ALogP 5.59, HBA 4, HBD 2, PSA 75.63, QED 0.28
Compound (SMILES): C[C@H](CNCCCCCCCC(=O)O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HAOYPHJRWFGZTK-DJMMCCRTSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.74, ALogP 6.58, HBA 3, HBD 3, PSA 69.56, QED 0.23
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1c(O)n(-c2cccc(Cl)c2)n(-c2cccc(Cl)c2)c1=O
InChIKey: SHYXQVKBLLFEMJ-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 474.73, ALogP 5.55, HBA 5, HBD 2, PSA 76.26, QED 0.41
Compound (SMILES): C[C@H](C(=O)NCCCCC(=O)O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LMNDRIASVDGCEI-SZVDWNCDSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.64, ALogP 4.93, HBA 3, HBD 3, PSA 86.63, QED 0.38
Compound (SMILES): O=C1C(=C(O)Cc2ccc(Cl)c(Cl)c2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: SFKBCCINFGAJIW-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 < 6200 nM (pChEMBL 5.208000183105469)
Descriptors: MW 508.19, ALogP 6.65, HBA 3, HBD 1, PSA 60.85, QED 0.24
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1c(O)n(-c2cccc(Cl)c2)n(-c2cccc(Cl)c2)c1=O
InChIKey: RKBKRQYNJVYJHI-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 508.28, ALogP 5.91, HBA 5, HBD 2, PSA 76.26, QED 0.36
Compound (SMILES): O=c1[nH]c2cc(Cl)c(-n3cccc3)cc2c(=O)n1O
InChIKey: IDIQCESGKHXQHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 277.67, ALogP 1.37, HBA 5, HBD 2, PSA 80.02, QED 0.66
Compound (SMILES): O=C(NCc1ccccc1)Nc1cc2c(=O)n(O)c(=O)[nH]c2cc1Cl
InChIKey: WZMUHTXYCCBFAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 360.76, ALogP 1.9, HBA 5, HBD 4, PSA 116.22, QED 0.53
Compound (SMILES): C[C@H](C(=O)NCCCCCC(=O)O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RTLWWMBSYRTPIA-DAJSKDMPSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.67, ALogP 5.32, HBA 3, HBD 3, PSA 86.63, QED 0.34
Compound (SMILES): COC(=O)CNC[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RHXHNOLOJMIDPC-OESCZPMMSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.64, ALogP 4.9, HBA 5, HBD 1, PSA 64.63, QED 0.47
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3[C@@H]4CC[C@H]([C@H](C)CNCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)[C@@]4(C)CC[C@@H]32)C1
InChIKey: RDXMXZJECTUCIY-BCRAHPCJSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 574.8, ALogP 6.09, HBA 6, HBD 3, PSA 113.96, QED 0.17
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3[C@@H]4CC[C@H]([C@H](C)CNCCCCCC(=O)O)[C@@]4(C)CC[C@@H]32)C1
InChIKey: HDZLUVGSFJQGOH-TXXMFFODSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.73, ALogP 6.37, HBA 4, HBD 2, PSA 75.63, QED 0.21
Compound (SMILES): CCCCN(CCCC)c1ccc2nc(O)cc(C(F)(F)F)c2c1
InChIKey: GYHXZEJJZDZUEW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor in CV1 cells measured as inhibition of DHT-stimulated luciferase reporter gene activity by cotransfection assay
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 340.39, ALogP 5.37, HBA 3, HBD 1, PSA 36.36, QED 0.74
Compound (SMILES): COC(=O)CCNC[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZKBSJINIPJJEOF-UTSTZFFLSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.67, ALogP 5.29, HBA 5, HBD 1, PSA 64.63, QED 0.32
Compound (SMILES): O=C1C(=C(O)Cc2ccc(Cl)cc2Cl)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: NTVKGTRRGJUUNH-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 < 6200 nM (pChEMBL 5.208000183105469)
Descriptors: MW 508.19, ALogP 6.65, HBA 3, HBD 1, PSA 60.85, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)c2c(O)n(-c3ccc(Cl)c(Cl)c3)n(-c3ccc(Cl)c(Cl)c3)c2=O)cc1
InChIKey: CHQRNDCPCWDOBO-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 523.2, ALogP 6.51, HBA 5, HBD 2, PSA 76.26, QED 0.32
Compound (SMILES): CCN(c1ccc2nc(O)cc(C(F)(F)F)c2c1)C(C)C
InChIKey: BIXFHGSYKKTHJN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor in CV1 cells measured as inhibition of DHT-stimulated luciferase reporter gene activity by cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.31, ALogP 4.19, HBA 3, HBD 1, PSA 36.36, QED 0.92
Compound (SMILES): C[C@H](C(=O)NCCCCCCC(=O)O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GAXGWRBRFSCRTB-UPBNICJYSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.7, ALogP 5.71, HBA 3, HBD 3, PSA 86.63, QED 0.3
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3[C@@H]4CC[C@H]([C@H](C)CNCCCCCCCC(=O)O)[C@@]4(C)CC[C@@H]32)C1
InChIKey: NKHBEWLTNBEWHX-WFZFLSAASA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.78, ALogP 7.15, HBA 4, HBD 2, PSA 75.63, QED 0.16
Compound (SMILES): O=C1C(=C(O)Cc2ccccc2Cl)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: HCPFGPUAVODNIN-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 < 6200 nM (pChEMBL 5.208000183105469)
Descriptors: MW 473.74, ALogP 6, HBA 3, HBD 1, PSA 60.85, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1c(O)n(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(Cl)c(Cl)c2)c1=O
InChIKey: KFNUFTIZBUPDML-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 578.07, ALogP 7.51, HBA 5, HBD 2, PSA 76.26, QED 0.26
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc(N(CC3CC3)CC3CC3)ccc2n1
InChIKey: UKEIQRSJMOAAPW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor in CV1 cells measured as inhibition of DHT-stimulated luciferase reporter gene activity by cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.36, ALogP 4.59, HBA 3, HBD 1, PSA 36.36, QED 0.87
Compound (SMILES): O=C1C=CCN1c1cc2c(=O)n(O)c(=O)[nH]c2cc1Cl
InChIKey: RQKZZAXUTGSENZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 293.67, ALogP 0.48, HBA 5, HBD 2, PSA 95.4, QED 0.75
Compound (SMILES): C[C@H](C(=O)NCCCCCCCC(=O)O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UQGWAXLBYYPNLN-KCSPDKRNSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.73, ALogP 6.1, HBA 3, HBD 3, PSA 86.63, QED 0.26
Compound (SMILES): COC(=O)CCCNC[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RAACUKXVGINMTN-UTFRSPECSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.7, ALogP 5.68, HBA 5, HBD 1, PSA 64.63, QED 0.28
Compound (SMILES): O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12
InChIKey: IWKXDMQDITUYRK-KUBHLMPHSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Binding affinity to calf recombinant PNP expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 266.26, ALogP -2.02, HBA 6, HBD 6, PSA 134.26, QED 0.37
Compound (SMILES): Nc1ccc2nc(O)cc(C(F)(F)F)c2c1
InChIKey: LMXZMEMPGRLDIG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor in CV1 cells measured as inhibition of DHT-stimulated luciferase reporter gene activity by cotransfection assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 228.17, ALogP 2.54, HBA 3, HBD 2, PSA 59.14, QED 0.68
Compound (SMILES): CCCNc1ccc2nc(O)cc(C(F)(F)F)c2c1
InChIKey: YGYHGNGCPLCHQH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor in CV1 cells measured as inhibition of DHT-stimulated luciferase reporter gene activity by cotransfection assay
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 270.25, ALogP 3.78, HBA 3, HBD 2, PSA 45.15, QED 0.89
Compound (SMILES): CCN(CC(F)(F)F)c1ccc2nc(O)cc(C(F)(F)F)c2c1
InChIKey: BMTWPTWVPQCHNC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor in CV1 cells measured as inhibition of DHT-stimulated luciferase reporter gene activity by cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.25, ALogP 4.35, HBA 3, HBD 1, PSA 36.36, QED 0.85
Compound (SMILES): COC(=O)CCCCNC[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CCMJBNKEJYHJFP-TXXMFFODSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.73, ALogP 6.07, HBA 5, HBD 1, PSA 64.63, QED 0.24
Compound (SMILES): O=C1CC(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: XDPKQGKEOCYMQC-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4371 nM (pChEMBL 5.360000133514404)
Descriptors: MW 252.27, ALogP 2.37, HBA 2, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CC(C)Nc1ccc2nc(O)cc(C(F)(F)F)c2c1
InChIKey: JJEZTPUKKJWQRO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor in CV1 cells measured as inhibition of DHT-stimulated luciferase reporter gene activity by cotransfection assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 270.25, ALogP 3.78, HBA 3, HBD 2, PSA 45.15, QED 0.87
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc(N(CC3CC3)CC(F)(F)F)ccc2n1
InChIKey: ZJMWICPIMHPHHW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor in CV1 cells measured as inhibition of DHT-stimulated luciferase reporter gene activity by cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.29, ALogP 4.74, HBA 3, HBD 1, PSA 36.36, QED 0.8
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1cc2c(=O)n(O)c(=O)[nH]c2cc1Cl
InChIKey: JUDLYNLYWMFTBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 375.72, ALogP 1.53, HBA 6, HBD 4, PSA 141.49, QED 0.51
Compound (SMILES): O=C1CC(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: OOCOGUZUPHKGOY-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 71600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 321.16, ALogP 3.68, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3[C@@H]4CC[C@H]([C@H](C)CNCCC[C@H](NC(=O)OCc5ccccc5)C(=O)O)[C@@]4(C)CC[C@@H]32)C1
InChIKey: YKMHIJKDMUVGHT-IEIWNJROSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 622.85, ALogP 6.88, HBA 6, HBD 3, PSA 113.96, QED 0.13
Compound (SMILES): NCCOc1ccccc1
InChIKey: IMLAIXAZMVDRGA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Activation of human TAAR1 expressed in CHOK1 cells coexpressing Galpha16 assessed as calcium accumulation
Measurement: EC50 = 1792 nM (pChEMBL 5.75)
Descriptors: MW 137.18, ALogP 1.02, HBA 2, HBD 1, PSA 35.25, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: BVUSHGJZBZMDML-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 10660 nM (pChEMBL 4.96999979019165)
Descriptors: MW 286.38, ALogP 2.81, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CC(=O)N(C2CCCCC2)C1
InChIKey: VIYKYWUXWQBAPZ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 34880 nM (pChEMBL 4.460000038146973)
Descriptors: MW 344.41, ALogP 2.59, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): CC(C)c1cccc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)c1
InChIKey: CEAQECDAWFOQGJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 328.46, ALogP 3.93, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)c1
InChIKey: OTQLBFIGSRPOTK-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 314.43, ALogP 3.42, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): COc1cc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)cc(C(F)(F)F)c1
InChIKey: RQZXBHRQFMOWLL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 384.4, ALogP 3.83, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: FMNDUTDBRNXANL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 422.37, ALogP 4.84, HBA 2, HBD 1, PSA 49.41, QED 0.71
Compound (SMILES): O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccc(Cl)c3cccc1c23
InChIKey: MHEAOWBYSPTNSU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 471.72, ALogP 6.67, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): NC(=O)[C@H]1NCC[C@H]1NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: FWOUYNLRUZPIGM-CZEXFEQNSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP -3.48, HBA 7, HBD 6, PSA 203.79, QED 0.09
Compound (SMILES): O=C(Nc1ccccc1Br)C1CC(=O)N(C2CCCCC2)C1
InChIKey: QTQQMTWSQRXVCE-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.27, ALogP 3.57, HBA 2, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)cc1
InChIKey: AWLBMJCZDSEMQZ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.43, ALogP 2.76, HBA 3, HBD 2, PSA 78.51, QED 0.88
Compound (SMILES): CC[C@H](NCC1Cc2cccc(c2)OCCNC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C
InChIKey: YORBZAOAAOMNJG-NASUQTAISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 587.74, ALogP 1.69, HBA 7, HBD 4, PSA 145.94, QED 0.35
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c1ccc1ccccc21
InChIKey: QXMVPKDATXGFFJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 368.39, ALogP 4.71, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): NC(=O)[C@H]1NCC[C@@H]1NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: FWOUYNLRUZPIGM-WQYNNSOESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 330.35, ALogP -3.48, HBA 7, HBD 6, PSA 203.79, QED 0.09
Compound (SMILES): O=C(Nc1cccc(Br)c1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: MVPIURCUINFSAB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 365.27, ALogP 3.57, HBA 2, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)cc1
InChIKey: OFMBDHFBVSMEJE-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 73580 nM (pChEMBL 4.130000114440918)
Descriptors: MW 328.41, ALogP 3.01, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C1CC(=O)N(C2CCCCC2)C1
InChIKey: GUUBBZUBDARKET-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 350.85, ALogP 3.47, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): O=C1OC(c2cc(Cl)c(O)c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2cccc3cccc1c23
InChIKey: WXPVCIIURUJQKM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.17, ALogP 7.33, HBA 4, HBD 2, PSA 66.76, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Br)cc1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: ONVMFEWMTPDURR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 28020 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.27, ALogP 3.57, HBA 2, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CCOc1ccc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)cc1
InChIKey: RUIKBMQCTTVZBY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.43, ALogP 3.21, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)C1CC(=O)N(C2CCCCC2)C1
InChIKey: NJNMAZNXKKBTPS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 23120 nM (pChEMBL 4.639999866485596)
Descriptors: MW 334.85, ALogP 3.77, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: BGWCVFVVICITEJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 14830 nM (pChEMBL 4.829999923706055)
Descriptors: MW 338.81, ALogP 3.6, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc3ccccc3c21
InChIKey: NNJOOWYJGILHCE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.39, ALogP 4.71, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)c(Br)c2)c2cccc3cccc1c23
InChIKey: JBQLTVLEUUGFSH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 447.28, ALogP 5.48, HBA 4, HBD 2, PSA 66.76, QED 0.4
Compound (SMILES): Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)cc1
InChIKey: XIESSJVMWNJCGZ-VKJFTORMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin)
Measurement: IC50 = 1216 nM (pChEMBL 5.920000076293945)
Descriptors: MW 282.34, ALogP 4.12, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: QDQDCZORMCIXHY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 320.82, ALogP 3.46, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)N(C2CCCCC2)C1
InChIKey: UXRWWBCDJHOOPR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 31370 nM (pChEMBL 4.5)
Descriptors: MW 345.4, ALogP 3.02, HBA 4, HBD 1, PSA 92.55, QED 0.67
Compound (SMILES): O=C1OC(c2ccc(O)c(I)c2)(c2ccc(O)c(I)c2)c2c1ccc1ccccc21
InChIKey: AQPFSNJHTLOSID-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 620.18, ALogP 5.92, HBA 4, HBD 2, PSA 66.76, QED 0.22
Compound (SMILES): Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCC[C@H]32)cc1
InChIKey: XIESSJVMWNJCGZ-HDMKZQKVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta assessed as inhibition constant by fluorometric binding assay
Measurement: Ki = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 282.34, ALogP 4.12, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): Cc1c(/C=C/C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: UMOLSRBHNLXWGD-NTUHNPAUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from CB2 receptor in CD1 mouse spleen membrane by liquid scintillation counting analysis
Measurement: Ki = 3797 nM (pChEMBL 5.420000076293945)
Descriptors: MW 445.82, ALogP 8.4, HBA 2, HBD 0, PSA 17.82, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: QPMGUKBVDZLVFO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.82, ALogP 3.46, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: LHSXXBNPVWUOJW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.47, ALogP 4.6, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C1CC(=O)N(C2CCCCC2)C1
InChIKey: CUQPHLHZDFJXCO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.41, ALogP 2.58, HBA 4, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): O=C1OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2cccc3cccc1c23
InChIKey: HAECZDPLSOAVNF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 526.18, ALogP 6.24, HBA 4, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)C1CC(=O)N(C2CCCCC2)C1
InChIKey: HRUILKRADWJGGN-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 56020 nM (pChEMBL 4.25)
Descriptors: MW 355.27, ALogP 4.11, HBA 2, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: HZTMPDOVKYDTNV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 322.36, ALogP 3.08, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: SAHWVBVPIZFVLV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 362.47, ALogP 4.47, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): O=C1OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2c1ccc1ccccc21
InChIKey: XNHOEVIBLJHYQS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 526.18, ALogP 6.24, HBA 4, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): O=C1OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2cccc3cccc1c23
InChIKey: RJTQNRRVLFIIEV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 683.97, ALogP 7.76, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): O=C(Nc1ccc(I)cc1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: BRLWNQDQODRALI-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 412.27, ALogP 3.41, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)C1CC(=O)N(C2CCCCC2)C1
InChIKey: XUOJSIAVVYTAGN-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 355.26, ALogP 4.11, HBA 2, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CC[C@H](NCC1Cc2cccc(c2)CCCCCc2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C
InChIKey: ZGISDIPGHIYETP-ACEFPKFPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 at pH 4.5
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 570.8, ALogP 3.83, HBA 5, HBD 3, PSA 107.61, QED 0.42
Compound (SMILES): O=C(Nc1cccc(Cc2ccccc2)c1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: JYYRFSFIFTZMIR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 376.5, ALogP 4.4, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): O=C1OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2c1ccc1ccccc21
InChIKey: KXYNIHYORNUIPQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 683.97, ALogP 7.76, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): NCc1ccc(-c2ccccc2)cc1
InChIKey: RMSPOVPGDBDYKH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at Gs-mediated TAAR1 activation (unknown origin) expressed in HEK293 cells pretreated with coelenterazine for 30 mins followed by compound addition by BRET assay
Measurement: EC50 = 301.01 nM (pChEMBL 6.519999980926514)
Descriptors: MW 183.25, ALogP 2.81, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CCCC[C@H](NC[C@@H]1Cc2cccc(c2)CCCCc2cc(cc(N(CCC)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C
InChIKey: JRTACURQOKVHSE-CDZUIXILSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 at pH 4.5
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 612.88, ALogP 5, HBA 5, HBD 3, PSA 107.61, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)c1
InChIKey: KUIIKQWAMXQELB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 16790 nM (pChEMBL 4.78000020980835)
Descriptors: MW 300.4, ALogP 3.11, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)C1CC(=O)N(C2CCCCC2)C1
InChIKey: RJWMDETWDDESBP-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 334.85, ALogP 3.77, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CCc1nnc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)s1
InChIKey: RWZKFUNIGSOGLD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.43, ALogP 2.22, HBA 5, HBD 1, PSA 75.19, QED 0.92
Compound (SMILES): O=C1OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2ccc(Cl)c3cccc1c23
InChIKey: CCPFSKKLNOUCRR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 560.62, ALogP 6.89, HBA 4, HBD 2, PSA 66.76, QED 0.26
Compound (SMILES): Cc1c(/C=N/N2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZNIVJKLPBYZMQE-VULFUBBASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 447.8, ALogP 6.63, HBA 4, HBD 0, PSA 33.42, QED 0.42
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: IPSSVVJVDINOLY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 354.37, ALogP 3.83, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): Cc1cc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)ccc1Br
InChIKey: OOYSTQYPBLJYTH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 37410 nM (pChEMBL 4.429999828338623)
Descriptors: MW 379.3, ALogP 3.88, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: YUFADRZDHJKVOT-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 355.26, ALogP 4.11, HBA 2, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): COCc1nnc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)s1
InChIKey: VDCSMCHZTZNNGF-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 338.43, ALogP 1.8, HBA 6, HBD 1, PSA 84.42, QED 0.88
Compound (SMILES): CN(Cc1c2ccccc2cc2ccccc12)C(=O)C1CC(=O)N(C2CCCCC2)C1
InChIKey: IOCGTVRHMUHZQW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 414.55, ALogP 5.13, HBA 2, HBD 0, PSA 40.62, QED 0.56
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-PSNOLWQVSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OC(=O)c2ccc3ccccc3c21
InChIKey: ZVPGVHLZYWNODB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 480.6, ALogP 7.58, HBA 4, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): NCCc1ccc(F)cc1
InChIKey: CKLFJWXRWIQYOC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 139.17, ALogP 1.33, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CC(=O)N(C2CCCCC2)C1
InChIKey: GDHPBKQZQJCUNR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.43, ALogP 3.42, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): O=C(Nc1cccc2c1Cc1ccccc1-2)C1CC(=O)N(C2CCCCC2)C1
InChIKey: FWSVJQAZHHERRH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 374.48, ALogP 4.38, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccc3ccccc3c21
InChIKey: AXESJKFUKLHVMJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 437.28, ALogP 6.02, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): Cc1c(/C=C/N2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SPWPIJMSCDUAAC-SDNWHVSQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 446.81, ALogP 7.26, HBA 3, HBD 0, PSA 21.06, QED 0.42
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: FISAEQLGNNVXOB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.37, ALogP 2.71, HBA 4, HBD 1, PSA 92.55, QED 0.68