lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)B(O)OC4)N(C(=O)c3coc4ccccc34)C2)n(CC)n1
InChIKey: YIYHGMQONCINJI-BWKNWUBXSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 569.43
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3nc(C)no3)N(C(=O)c3coc4ccccc34)C2)n(CC)n1
InChIKey: NRESEDOZLJDOMX-XLIONFOSSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 519.56, ALogP 2.23, HBA 9, HBD 2, PSA 148.39, QED 0.36
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCCc3ccccn3)N(C(=O)c3coc4ccccc34)C2)n(CC)n1
InChIKey: NNYFMBGKRHQFRS-QPPBQGQZSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 528.61, ALogP 2.98, HBA 7, HBD 2, PSA 122.36, QED 0.34
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCCO)N(C(=O)c3coc4ccccc34)C2)n(CC)n1
InChIKey: CDEGDZWZEXWVEK-APWZRJJASA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.53, ALogP 1.33, HBA 7, HBD 3, PSA 129.7, QED 0.46
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: HGRHQWCWFHOWIV-MLJCCNOUSA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of Hepatitis C virus genotype 1a NS4B
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 713.85, ALogP 3.2, HBA 10, HBD 3, PSA 182.33, QED 0.29
Compound (SMILES): CCOC(=O)c1nnn(-c2ccccc2C(F)(F)F)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: GCNBHSRPOJSVEL-YZMDESFKSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 389.33, ALogP 1.24, HBA 8, HBD 3, PSA 117.7, QED 0.64
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(OC(F)(F)F)cc2)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: RZOOSYBMILQOFM-YZMDESFKSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 435.2 nM (pChEMBL 6.360000133514404)
Descriptors: MW 405.33, ALogP 1.12, HBA 9, HBD 3, PSA 126.93, QED 0.59
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(F)cc2)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: JWOZTOPJXZAGKD-YZMDESFKSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 466.8 nM (pChEMBL 6.329999923706055)
Descriptors: MW 339.32, ALogP 0.36, HBA 8, HBD 3, PSA 117.7, QED 0.65
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(Cl)cc2Cl)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: OOOSNCYVMCYHSN-GTNLGMRDSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 527.5 nM (pChEMBL 6.28000020980835)
Descriptors: MW 390.22, ALogP 1.53, HBA 8, HBD 3, PSA 117.7, QED 0.64
Compound (SMILES): CCOC(=O)c1nnn(-c2ccccc2[N+](=O)[O-])c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: YCOVOZVFBCRBQX-YZMDESFKSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 256.7 nM (pChEMBL 6.590000152587891)
Descriptors: MW 366.33, ALogP 0.13, HBA 10, HBD 3, PSA 160.84, QED 0.35
Compound (SMILES): CCOC(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: XDGACGSKFPJCJU-YZMDESFKSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 392.2 nM (pChEMBL 6.409999847412109)
Descriptors: MW 366.33, ALogP 0.13, HBA 10, HBD 3, PSA 160.84, QED 0.35
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: UYIAXLINOILKDP-YZMDESFKSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 366.33, ALogP 0.13, HBA 10, HBD 3, PSA 160.84, QED 0.35
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc3c(c2)oc2ccccc23)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: ZQQDMBSDXXVTFN-JSKJEHKMSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 434.1 nM (pChEMBL 6.360000133514404)
Descriptors: MW 411.41, ALogP 2.12, HBA 9, HBD 3, PSA 130.84, QED 0.41
Compound (SMILES): CCOC(=O)c1nnn(-c2cc3oc4ccccc4c3cc2OC)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: SZVQDPNPYDVFCV-MWECQKEOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 626.2 nM (pChEMBL 6.199999809265137)
Descriptors: MW 441.44, ALogP 2.13, HBA 10, HBD 3, PSA 140.07, QED 0.37
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: YCEUTZKYUQXUCF-JLBFBPAZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 392.88, ALogP 2.87, HBA 5, HBD 3, PSA 79.15, QED 0.73
Compound (SMILES): CCOC(=O)c1nnn(-c2ccccc2)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: KXYBHXXUHKZGGM-HERUPUMHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 314.6 nM (pChEMBL 6.5)
Descriptors: MW 321.33, ALogP 0.22, HBA 8, HBD 3, PSA 117.7, QED 0.65
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(C)cc2)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: HLZHRCZHRUVWRZ-LKTVYLICSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 467.4 nM (pChEMBL 6.329999923706055)
Descriptors: MW 335.36, ALogP 0.53, HBA 8, HBD 3, PSA 117.7, QED 0.66
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(-c3ccccc3)cc2)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: CTWKBKNDVAACMM-MRFFXTKBSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 523.5 nM (pChEMBL 6.28000020980835)
Descriptors: MW 397.43, ALogP 1.89, HBA 8, HBD 3, PSA 117.7, QED 0.52
Compound (SMILES): CCOC(=O)c1nnn(-c2cc(OC)ccc2OC)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: IKGISHGTYWZNBZ-RWJJJZRFSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 693.2 nM (pChEMBL 6.159999847412109)
Descriptors: MW 381.39, ALogP 0.24, HBA 10, HBD 3, PSA 136.16, QED 0.55
Compound (SMILES): CCOC(=O)c1nnn(-c2ccccc2Br)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: FVGHVDJMVCMHDE-YZMDESFKSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 315.4 nM (pChEMBL 6.5)
Descriptors: MW 400.23, ALogP 0.98, HBA 8, HBD 3, PSA 117.7, QED 0.62
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(Br)cc2)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: XMRKJAXKIRJPFH-YZMDESFKSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 628.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 400.23, ALogP 0.98, HBA 8, HBD 3, PSA 117.7, QED 0.62
Compound (SMILES): C[C@@]1(Cc2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: YTAUKHWHPMKCFO-SSEXGKCCSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 513.57, ALogP 5.45, HBA 6, HBD 1, PSA 93.78, QED 0.3
Compound (SMILES): C[C@@]1([C@@H](O)c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: BOAOAHFCFGGWPW-JDXGNMNLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 529.57, ALogP 4.94, HBA 7, HBD 2, PSA 114.01, QED 0.3
Compound (SMILES): C[C@@]1([C@H](O)c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: BOAOAHFCFGGWPW-DGPALRBDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 529.57, ALogP 4.94, HBA 7, HBD 2, PSA 114.01, QED 0.3
Compound (SMILES): C[C@@]1(c2nc3ccccc3o2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: CUIWBYKIKNCQJM-PMERELPUSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 540.55, ALogP 5.5, HBA 8, HBD 1, PSA 119.81, QED 0.26
Compound (SMILES): C[C@@]1(c2nc3ccccc3s2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: QKEDYULXVMFFDO-PMERELPUSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 556.62, ALogP 5.97, HBA 8, HBD 1, PSA 106.67, QED 0.24
Compound (SMILES): C[C@]1(Cc2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: YTAUKHWHPMKCFO-PMERELPUSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 513.57, ALogP 5.45, HBA 6, HBD 1, PSA 93.78, QED 0.3
Compound (SMILES): C[C@]1([C@@H](O)c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: BOAOAHFCFGGWPW-MFMCTBQISA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 529.57, ALogP 4.94, HBA 7, HBD 2, PSA 114.01, QED 0.3
Compound (SMILES): C=Cc1cc(C(NC(=O)OC(C)(C)C)C(=O)Nc2cccc(C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)ccc1Oc1cc(OC)nc(-c2ccccc2)n1
InChIKey: GLOZUFBHEVESCL-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Inhibition of Hepatitis C virus genotype 1a full length NS3/2K-NS4A protease R155K mutant using Ac-DED(Edans)EEAbupsi[COO]ASK(Dabcyl)-NH2 as substrate incubated for 10 mins prior to substrate addition by FRET analysis
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 803.82, ALogP 7.93, HBA 10, HBD 3, PSA 174.91, QED 0.11
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc2)cc1)c1ccccc1
InChIKey: ZAGHZROTMFIHPV-CLLHQPRTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by fluorescence polarization assay
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 760.85, ALogP 5.41, HBA 8, HBD 4, PSA 175.48, QED 0.16
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3ccccn3)N(C(=O)c3coc4ccccc34)C2)n(CC)n1
InChIKey: RVUWKEXSSLHGEH-OFNKIYASSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.59, ALogP 2.94, HBA 7, HBD 2, PSA 122.36, QED 0.37
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NC3CCOC3=O)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: SJUZSBQBYFGBBL-BIYUGTDDSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 493.52, ALogP 1.17, HBA 8, HBD 2, PSA 135.77, QED 0.49
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCC3CCCO3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: FVSPETSCQROHQP-SLNGMPHYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 493.56, ALogP 2.04, HBA 7, HBD 2, PSA 118.7, QED 0.52
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NC3CCCC3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: PYGOANSJMZNZEL-GCJKJVERSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 477.57, ALogP 2.8, HBA 6, HBD 2, PSA 109.47, QED 0.57
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3ccccc3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: WPSGVINAQWNYOL-YKSBVNFPSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 499.57, ALogP 3.06, HBA 6, HBD 2, PSA 109.47, QED 0.41
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: IFMMRQBCOOJDAQ-DVECYGJZSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 583.57, ALogP 3.96, HBA 7, HBD 2, PSA 118.7, QED 0.32
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3ccc(C(F)(F)F)cc3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: KUAIMJZGZLTWGE-YKSBVNFPSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 567.57, ALogP 4.08, HBA 6, HBD 2, PSA 109.47, QED 0.35
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3ccc(F)c(F)c3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: OYJJIHOUYJEDCG-KOSHJBKYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 535.55, ALogP 3.34, HBA 6, HBD 2, PSA 109.47, QED 0.38
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3cnc(C)cn3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: ICMRJFLDHVAJQV-JPYJTQIMSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 515.57, ALogP 2.16, HBA 8, HBD 2, PSA 135.25, QED 0.39
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)Nc3ccccn3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: ZVVVYOMZAMWWPT-UTKZUKDTSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 486.53, ALogP 2.78, HBA 7, HBD 2, PSA 122.36, QED 0.43
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)Nc3ccc4c(c3)B(O)OC4)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: OJQPVBOQJXMXOT-DVECYGJZSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 541.37
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCC3OB(O)c4ccccc43)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: HWIWDNTWUHVUPK-MHLARBDGSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 555.4
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: VCBRPPHTBLKJJL-BWKNWUBXSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 531.59, ALogP 3.24, HBA 6, HBD 2, PSA 109.47, QED 0.36
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: AHGWUCNYIMSOJQ-UFPGJGBJSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 543.62, ALogP 2.46, HBA 7, HBD 3, PSA 129.7, QED 0.3
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCCc3ccccn3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: VAAVOUGFFCXHGN-YKSBVNFPSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 514.59, ALogP 2.5, HBA 7, HBD 2, PSA 122.36, QED 0.37
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)Nc3cc(C)on3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: OKOKIYXKRDMCED-UZLBHIALSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 490.52, ALogP 2.68, HBA 8, HBD 2, PSA 135.5, QED 0.42
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)Nc3nc(C)co3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: GIXZFWBQSUESTL-UZLBHIALSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 490.52, ALogP 2.68, HBA 8, HBD 2, PSA 135.5, QED 0.42
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)Nc3ccn(C)n3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: CNZARTBDDJDKQS-UZLBHIALSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 489.54, ALogP 2.11, HBA 8, HBD 2, PSA 127.29, QED 0.43
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)Nc3cnn(CC)n3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: IOIAXKAEWSTFLC-UZLBHIALSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 504.55, ALogP 1.99, HBA 9, HBD 2, PSA 140.18, QED 0.39
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)Nc3ccn(CC4CCCCC4)n3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: GSSILLYSWCETJV-GJZUVCINSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 571.68, ALogP 4.16, HBA 8, HBD 2, PSA 127.29, QED 0.33
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)Nc3ccn(Cc4ccc(F)cc4)n3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: WICFMCIKXPEQKH-GJZUVCINSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 583.62, ALogP 3.76, HBA 8, HBD 2, PSA 127.29, QED 0.29
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)Nc3ccn(Cc4c(F)cccc4F)n3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: OOVRABCBUGVZEC-BCHFMIIMSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 601.61, ALogP 3.9, HBA 8, HBD 2, PSA 127.29, QED 0.28
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3ccn(CC)n3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: JEAPOLHKMJHTQB-XXBNENTESA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 517.59, ALogP 2.27, HBA 8, HBD 2, PSA 127.29, QED 0.37
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3nccs3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: YUBLMKUUHLMOMN-UZLBHIALSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 506.59, ALogP 2.51, HBA 8, HBD 2, PSA 122.36, QED 0.4
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3ncco3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: IYRMBUVTZNSINM-UZLBHIALSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 490.52, ALogP 2.05, HBA 8, HBD 2, PSA 135.5, QED 0.4
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3nc(C)no3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: JSLYOENVWAPTGY-UZLBHIALSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 505.54, ALogP 1.75, HBA 9, HBD 2, PSA 148.39, QED 0.39
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3nc4ccccc4o3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: ZFIRUDXVIUCVFF-JPYJTQIMSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 540.58, ALogP 3.2, HBA 8, HBD 2, PSA 135.5, QED 0.32
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3ccc(C)o3)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: RCOXTQNZBHSDKX-JPYJTQIMSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 503.56, ALogP 2.96, HBA 7, HBD 2, PSA 122.61, QED 0.4
Compound (SMILES): CCCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCC(=O)OC)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: ATCOPSAEOWYJHZ-UZLBHIALSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 495.54, ALogP 1.42, HBA 8, HBD 2, PSA 135.77, QED 0.45
Compound (SMILES): COC(=O)CNC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(CC(C)C)nn2C)CN1C(=O)c1coc2ccccc12
InChIKey: VHMPFMSOIPJOJL-UTKZUKDTSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 509.56, ALogP 1.67, HBA 8, HBD 2, PSA 135.77, QED 0.44
Compound (SMILES): COC(=O)CNC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C3CC3)nn2C)CN1C(=O)c1coc2ccccc12
InChIKey: PGAFLQPCJSTOEI-QRWLVFNGSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 493.52, ALogP 1.35, HBA 8, HBD 2, PSA 135.77, QED 0.47
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCC(=O)OC)N(C(=O)c3coc4ccccc34)C2)n(CC)n1
InChIKey: NBRXGGPTJLDUHI-APWZRJJASA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.54, ALogP 1.51, HBA 8, HBD 2, PSA 135.77, QED 0.45
Compound (SMILES): CCCn1nc(CC)cc1C(=O)N[C@@H]1C[C@@H](C(=O)NCC(=O)OC)N(C(=O)c2coc3ccccc23)C1
InChIKey: LSNYMFMTNKHLKN-XLIONFOSSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 509.56, ALogP 1.9, HBA 8, HBD 2, PSA 135.77, QED 0.42
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCC(=O)OC)N(C(=O)c3coc4ccccc34)C2)n(CCO)n1
InChIKey: HYUMQRKIVMQRAW-APWZRJJASA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 511.54, ALogP 0.49, HBA 9, HBD 3, PSA 156, QED 0.35
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCC(=O)OC)N(C(=O)c3coc4ccccc34)C2)n(Cc2ccccc2)n1
InChIKey: HXJFIZAXSQYDSD-QPPBQGQZSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 557.61, ALogP 2.54, HBA 8, HBD 2, PSA 135.77, QED 0.3
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(N)=O)N(C(=O)c3coc4ccccc34)C2)n(CC)n1
InChIKey: VSEJBALUHIPEBF-PBHICJAKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.47, ALogP 1.71, HBA 6, HBD 2, PSA 123.46, QED 0.62
Compound (SMILES): CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(CC)nn2C)CN1C(=O)c1ccc2occc2c1
InChIKey: IASFFBLQWGUYDA-MJGOQNOKSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 437.5, ALogP 1.88, HBA 6, HBD 2, PSA 109.47, QED 0.61
Compound (SMILES): CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(CC)nn2C)CN1C(=O)c1coc2ccccc12
InChIKey: NCHSTBMDNNMMEJ-BEFAXECRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.5, ALogP 1.88, HBA 6, HBD 2, PSA 109.47, QED 0.61
Compound (SMILES): CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(CC)nn2C)CN1C(=O)c1ccc2sccc2c1
InChIKey: UGVYEBDALYPDTB-MJGOQNOKSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 453.57, ALogP 2.35, HBA 6, HBD 2, PSA 96.33, QED 0.6
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)OC)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: FJQNJOUUZJZMOP-KDOFPFPSSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 424.46, ALogP 1.91, HBA 7, HBD 1, PSA 106.67, QED 0.63
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)O)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: OIYSQNAGVKUFEM-DYVFJYSZSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 410.43, ALogP 1.83, HBA 6, HBD 2, PSA 117.67, QED 0.66
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCC(=O)OC)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: DOSNVIYGLIAOIS-BEFAXECRSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 481.51, ALogP 1.03, HBA 8, HBD 2, PSA 135.77, QED 0.48
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2CCN(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: GJENZHPSZKVZKN-CQSZACIVSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.42, ALogP 2.37, HBA 5, HBD 1, PSA 80.37, QED 0.77
Compound (SMILES): CCNC[C@@H]1C[C@@H](NC(=O)c2cc(CC)nn2C)CN1C(=O)c1coc2ccccc12
InChIKey: VSFRCFYTQMQREM-SJORKVTESA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 423.52, ALogP 2.35, HBA 6, HBD 2, PSA 92.4, QED 0.61
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(N)=O)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: KWJSINZBDWZDQS-CJNGLKHVSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 409.45, ALogP 1.23, HBA 6, HBD 2, PSA 123.46, QED 0.66
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)N(CC)CC)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: KCIKXWUNADXXPR-UTKZUKDTSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 465.55, ALogP 2.61, HBA 6, HBD 1, PSA 100.68, QED 0.58
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCC(F)(F)F)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: BAKIGFJXWJNSLD-KDOFPFPSSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 491.47, ALogP 2.42, HBA 6, HBD 2, PSA 109.47, QED 0.55
Compound (SMILES): CCCNC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(CC)nn2C)CN1C(=O)c1coc2ccccc12
InChIKey: GMNZBLOVJRVRNK-UZLBHIALSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 451.53, ALogP 2.27, HBA 6, HBD 2, PSA 109.47, QED 0.57
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCCOC)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: CICPWOYICMBQOZ-UZLBHIALSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 467.53, ALogP 1.5, HBA 7, HBD 2, PSA 118.7, QED 0.48
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCCN(C)C)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: IQMZLMRYRSOCEC-UTKZUKDTSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 480.57, ALogP 1.42, HBA 7, HBD 2, PSA 112.71, QED 0.5
Compound (SMILES): CCOC(=O)CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(CC)nn2C)CN1C(=O)c1coc2ccccc12
InChIKey: SKGVWBFJRIWADE-UTKZUKDTSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 509.56, ALogP 1.81, HBA 8, HBD 2, PSA 135.77, QED 0.42
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCCNC(C)=O)N(C(=O)c3coc4ccccc34)C2)n(C)n1
InChIKey: BHPMCTGUSVCUEN-UTKZUKDTSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.55, ALogP 0.99, HBA 7, HBD 3, PSA 138.57, QED 0.4
Compound (SMILES): CS(=O)(=O)/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: DAHAQNBXVIITQZ-FOCLMDBBSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Competitive inhibition of mouse brain membrane ABHD6 preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.55, ALogP 5.13, HBA 6, HBD 0, PSA 90.13, QED 0.3
Compound (SMILES): C[S+]([O-])/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: WPXKQCIXDYJFEN-FOCLMDBBSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Competitive inhibition of mouse brain membrane ABHD6 preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 422.55, ALogP 5.46, HBA 5, HBD 0, PSA 79.05, QED 0.23
Compound (SMILES): COC(=O)CCCCc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: CLBSNOQAYFJGKI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide by Dixon plot analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 371.48, ALogP 4.94, HBA 5, HBD 0, PSA 69.4, QED 0.28
Compound (SMILES): O=C(O)CCCCc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: OSGOEJJVRHQRAL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide by Dixon plot analysis
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 357.45, ALogP 4.85, HBA 4, HBD 1, PSA 80.4, QED 0.41
Compound (SMILES): CSC(=O)CCCCc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: XRLYGLZYTDVTOA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 6 hrs by Dixon plot analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 387.55, ALogP 5.65, HBA 5, HBD 0, PSA 60.17, QED 0.33
Compound (SMILES): O=CCCCCc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: YSAQVFUXHDYQEZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide by Dixon plot analysis
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 341.45, ALogP 4.96, HBA 4, HBD 0, PSA 60.17, QED 0.29
Compound (SMILES): N#CCCCCCc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: LGDXMIACGUTPFM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 6 hrs by Dixon plot analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 352.48, ALogP 5.68, HBA 4, HBD 0, PSA 66.89, QED 0.34
Compound (SMILES): COCOCCCCCc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: QAPSIBDFHKPOLI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide by Dixon plot analysis
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.52, ALogP 5.38, HBA 5, HBD 0, PSA 61.56, QED 0.22
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(CCCCCO)o1
InChIKey: KTNMQSKDYKGHIF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide by Dixon plot analysis
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 343.47, ALogP 4.76, HBA 4, HBD 1, PSA 63.33, QED 0.42
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(CCCCCBr)o1
InChIKey: BLVWVEPJLJHTQX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 6 hrs by Dixon plot analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.36, ALogP 6.16, HBA 3, HBD 0, PSA 43.1, QED 0.23