lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: CFHYMTUYGRCJAV-PTFKGFTKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 717.76
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)NCCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: PKEANJOUYSERAO-XLKSJSKLSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 731.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)NC(=O)c1cc(Cl)ccc1Cl)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: QHQFEEVMNRBZGH-NOAHSHBBSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 834.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)NC(=O)c1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: VMNWBKJOXQEROK-GAKADHCDSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 765.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)NC(=O)c1cnccn1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: VIWWVEXEYFBYDR-DRCYZRPYSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 767.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)NC(=O)c1cccc(-c2ccccc2)n1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: BBHXTNUZGBPZBK-UXQMSJBMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 842.89
Compound (SMILES): CNC(=O)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: PJAVIPGUMNKCGD-HRVVITOKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 435.37
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCCCCOCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: ODIWGDQSSAWSIL-GKWCIWIWSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 583.58
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: ORVAWBPOXQNNOV-SVBPBHIXSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 555.48
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: GAOQGHGKECEBBK-VNRBZUKUSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of caspase-like activity of human 20S proteasome using Ac-nLPnLD-AMC as substrate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 689.7
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: VMVVXXUNBWJIIZ-PTFKGFTKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of caspase-like activity of human 20S proteasome using Ac-nLPnLD-AMC as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 717.76
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)NCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: RSKYRPMOCHYBBE-JVCXTPEFSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of caspase-like activity of human 20S proteasome using Ac-nLPnLD-AMC as substrate
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 703.73
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: CFHYMTUYGRCJAV-PTFKGFTKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of caspase-like activity of human 20S proteasome using Ac-nLPnLD-AMC as substrate
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 717.76
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)NCCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: PKEANJOUYSERAO-XLKSJSKLSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of caspase-like activity of human 20S proteasome using Ac-nLPnLD-AMC as substrate
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 731.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)NC(=O)c1cc(Cl)ccc1Cl)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: QHQFEEVMNRBZGH-NOAHSHBBSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of caspase-like activity of human 20S proteasome using Ac-nLPnLD-AMC as substrate
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 834.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)NC(=O)c1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: VMNWBKJOXQEROK-GAKADHCDSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of caspase-like activity of human 20S proteasome using Ac-nLPnLD-AMC as substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 765.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)NC(=O)c1cnccn1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: VIWWVEXEYFBYDR-DRCYZRPYSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of caspase-like activity of human 20S proteasome using Ac-nLPnLD-AMC as substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 767.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)NC(=O)c1cccc(-c2ccccc2)n1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: BBHXTNUZGBPZBK-UXQMSJBMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of caspase-like activity of human 20S proteasome using Ac-nLPnLD-AMC as substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 842.89
Compound (SMILES): CNC(=O)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: PJAVIPGUMNKCGD-HRVVITOKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of caspase-like activity of human 20S proteasome using Ac-nLPnLD-AMC as substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 435.37
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: GAOQGHGKECEBBK-VNRBZUKUSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 689.7
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: VMVVXXUNBWJIIZ-PTFKGFTKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 717.76
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)NCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: RSKYRPMOCHYBBE-JVCXTPEFSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 703.73
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: CFHYMTUYGRCJAV-PTFKGFTKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 717.76
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)NCCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: PKEANJOUYSERAO-XLKSJSKLSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 731.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)NC(=O)c1cc(Cl)ccc1Cl)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: QHQFEEVMNRBZGH-NOAHSHBBSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 834.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)NC(=O)c1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: VMNWBKJOXQEROK-GAKADHCDSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 765.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)NC(=O)c1cnccn1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: VIWWVEXEYFBYDR-DRCYZRPYSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 767.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)NC(=O)c1cccc(-c2ccccc2)n1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: BBHXTNUZGBPZBK-UXQMSJBMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 842.89
Compound (SMILES): CNC(=O)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: PJAVIPGUMNKCGD-HRVVITOKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.37
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCCCCOCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: ODIWGDQSSAWSIL-GKWCIWIWSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of caspase-like activity of human 20S proteasome using Ac-nLPnLD-AMC as substrate
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 583.58
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: OGQMVFMKRZZEEH-JVCXTPEFSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of caspase-like activity of human 20S proteasome using Ac-nLPnLD-AMC as substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 703.73
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: OGQMVFMKRZZEEH-JVCXTPEFSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 703.73
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCCCCOCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: ODIWGDQSSAWSIL-GKWCIWIWSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 583.58
Compound (SMILES): COc1cnc(N2CCN(C)CC2)nc1-c1ccnn1C
InChIKey: DTDIAMMWIOPKRX-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 23710.46 nM (pChEMBL 4.619999885559082)
Descriptors: MW 288.36, ALogP 0.64, HBA 7, HBD 0, PSA 59.31, QED 0.83
Compound (SMILES): NCCc1cccc(CN2CCN(c3ccccc3)C(=O)C2)c1
InChIKey: LDRKIAJTWSGCHF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 26834.44 nM (pChEMBL 4.570000171661377)
Descriptors: MW 309.41, ALogP 2.04, HBA 3, HBD 1, PSA 49.57, QED 0.92
Compound (SMILES): CC(C)Cc1nc(CO)n(-c2ccc3c(c2)OCCO3)n1
InChIKey: YLCVNLVXPSIRAL-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 289.33, ALogP 1.73, HBA 6, HBD 1, PSA 69.4, QED 0.93
Compound (SMILES): CN1CCN(c2cccc(NC(=O)NCc3csc(N(C)C)n3)c2)C1=O
InChIKey: GVWFCXHWIMIWSF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 38948.25 nM (pChEMBL 4.409999847412109)
Descriptors: MW 374.47, ALogP 2.4, HBA 5, HBD 2, PSA 80.81, QED 0.84
Compound (SMILES): Cc1nc(CCN)cc(N2CCC(O)(c3ccc(Cl)cc3)CC2)n1
InChIKey: FZLXLEHSXBQMMS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 46390.35 nM (pChEMBL 4.329999923706055)
Descriptors: MW 346.86, ALogP 2.43, HBA 5, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): COc1cccc(N2CCN(C(=O)C(O)c3ccccc3Cl)CC2=O)c1
InChIKey: MXDTVQXITVJRJS-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.82, ALogP 2.26, HBA 4, HBD 1, PSA 70.08, QED 0.89
Compound (SMILES): CC(Nc1nc(-c2ccncc2)nc2c1CCNC2)c1ccccc1
InChIKey: ALTNMUKARKBKGT-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 43433.06 nM (pChEMBL 4.360000133514404)
Descriptors: MW 331.42, ALogP 3.36, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): CC(C)NS(=O)(=O)c1cc(C(=O)O)cc(-n2cc3c(n2)CCC3)c1
InChIKey: YFEMPJKXOXZULY-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 349.41, ALogP 1.75, HBA 5, HBD 2, PSA 101.29, QED 0.86
Compound (SMILES): COc1cccn(CC(=O)N2CCCC3(CCOCC3)C2)c1=O
InChIKey: XRNMIOFZOYEZHT-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 5311.4 nM (pChEMBL 5.28000020980835)
Descriptors: MW 320.39, ALogP 1.28, HBA 5, HBD 0, PSA 60.77, QED 0.84
Compound (SMILES): CC(C)(O)CCc1cccc(C(=O)NCc2nccs2)c1
InChIKey: IXXKRBJLCKXYKX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.42, ALogP 2.78, HBA 4, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3cc(CCN)nc(C)n3)CC2)cc1
InChIKey: OGBUHZQMDSKPTA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 49330.06 nM (pChEMBL 4.309999942779541)
Descriptors: MW 355.44, ALogP 1.26, HBA 6, HBD 1, PSA 84.58, QED 0.87
Compound (SMILES): CCN(C)C[C@@H]1CN(C(=O)NC2CCCCC2)C[C@@H]1CO
InChIKey: KCLQTMCKJAAPRG-ZIAGYGMSSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 297.44, ALogP 1.52, HBA 3, HBD 2, PSA 55.81, QED 0.81
Compound (SMILES): CC1(C(=O)NCc2cccnc2Oc2ccc(F)c(F)c2)CCCNC1
InChIKey: AXNULZGBBVPGTM-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.39, ALogP 3.16, HBA 4, HBD 2, PSA 63.25, QED 0.86
Compound (SMILES): O=C(CCN1CCCC1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIKey: RHOAMTGWCHDYKZ-LEWJYISDSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 63549.6 nM (pChEMBL 4.199999809265137)
Descriptors: MW 352.48, ALogP 3, HBA 3, HBD 1, PSA 43.78, QED 0.92
Compound (SMILES): CC(=O)c1cc(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cs1
InChIKey: MMDSGOPRYKVYAR-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.5, ALogP 2.03, HBA 5, HBD 0, PSA 74.76, QED 0.73
Compound (SMILES): Cn1ccnc1-c1cn(Cc2cn3c(n2)SCC3)nn1
InChIKey: HZVAEGKHZDEYEQ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 287.35, ALogP 1.03, HBA 8, HBD 0, PSA 66.35, QED 0.72
Compound (SMILES): CCCc1ccc(CN2CCN(C(=O)C(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)o1
InChIKey: OMEOWGBRQZCJBD-DLBZAZTESA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.5, ALogP 1.7, HBA 5, HBD 0, PSA 70.83, QED 0.79
Compound (SMILES): CCOc1ccc2nc(CN3CCOC(CN)C3)ccc2c1
InChIKey: FKKQAJCPGMEFFY-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.39, ALogP 1.79, HBA 5, HBD 1, PSA 60.61, QED 0.91
Compound (SMILES): CCc1c(O)nc(SCC(=O)Nc2ccccc2)n(C(C)CC)c1=O
InChIKey: SYMTXAWPIZSAOX-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 361.47, ALogP 3.21, HBA 6, HBD 2, PSA 84.22, QED 0.58
Compound (SMILES): CN(C)[C@H]1CCCCN(Cc2cnc(NCc3ccccc3)nc2)C1
InChIKey: AMUMFCGAPHFLIU-IBGZPJMESA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.49, ALogP 3, HBA 5, HBD 1, PSA 44.29, QED 0.88
Compound (SMILES): c1cncc(NCCNC2CSCCSC2)c1
InChIKey: XHPAQKITQRWADS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 28651.84 nM (pChEMBL 4.539999961853027)
Descriptors: MW 269.44, ALogP 1.93, HBA 5, HBD 2, PSA 36.95, QED 0.8
Compound (SMILES): CC(C)N1CC2(CCC1=O)CCN(c1ccnc3ccccc13)CC2
InChIKey: FOXMXHHXMBOTCE-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 337.47, ALogP 3.85, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): c1ccc(CCN2CCCC(Cn3ccnc3)C2)cc1
InChIKey: ZPDXLVSVDBHUHT-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 269.39, ALogP 2.84, HBA 3, HBD 0, PSA 21.06, QED 0.83
Compound (SMILES): c1cnc(N2CCC3(CCCN(CC4CCCCC4)C3)C2)cn1
InChIKey: UFQLHZXMLWOCIJ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 314.48, ALogP 3.35, HBA 4, HBD 0, PSA 32.26, QED 0.86
Compound (SMILES): O=c1c(CN2CCOCC2)coc2ccc(Cl)cc12
InChIKey: QHSHJWSMTSAESY-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 279.72, ALogP 2.28, HBA 4, HBD 0, PSA 42.68, QED 0.85
Compound (SMILES): Cc1nc(CCN)cc(N2CCOc3ccc(Cl)cc3C2)n1
InChIKey: HUSDXPDUBUGJCY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 41727.67 nM (pChEMBL 4.380000114440918)
Descriptors: MW 318.81, ALogP 2.34, HBA 5, HBD 1, PSA 64.27, QED 0.94
Compound (SMILES): O=c1c(CN2CCCCC2)coc2ccc(Cl)cc12
InChIKey: RQKTVSOYEDMLJJ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 277.75, ALogP 3.43, HBA 3, HBD 0, PSA 33.45, QED 0.84
Compound (SMILES): Cc1cc(C)cc(-n2ncc3c2CCCC3N)c1
InChIKey: LFRTVNMBHGEHRH-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 241.34, ALogP 2.83, HBA 3, HBD 1, PSA 43.84, QED 0.83
Compound (SMILES): CCc1nc(C)c(CN2CCCC(c3nn(C)c(=O)n3CC)C2)[nH]1
InChIKey: QHLHCGYXJVMRHA-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 332.45, ALogP 1.58, HBA 6, HBD 1, PSA 71.74, QED 0.9
Compound (SMILES): CN(Cc1ccccc1CN1CCCC1)c1ncnc2[nH]ccc12
InChIKey: UBELQTYAQDMUNY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 44788.61 nM (pChEMBL 4.349999904632568)
Descriptors: MW 321.43, ALogP 3.19, HBA 4, HBD 1, PSA 48.05, QED 0.78
Compound (SMILES): CCCc1ccc(CN2CCN(c3ncccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)o1
InChIKey: MNRLYYQNTAOOSU-DLBZAZTESA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 376.48, ALogP 1.51, HBA 7, HBD 0, PSA 79.54, QED 0.78
Compound (SMILES): COc1ccc(CCC(C)Nc2cccc(SC)c2)cc1
InChIKey: JBFNRZAXVFYVOB-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 23043.51 nM (pChEMBL 4.639999866485596)
Descriptors: MW 301.46, ALogP 4.85, HBA 3, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CCN1CCC(Nc2ccc(OC)c(OC)c2)CC1
InChIKey: HBKVLFJIPPSYAF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 34735.93 nM (pChEMBL 4.460000038146973)
Descriptors: MW 264.37, ALogP 2.6, HBA 4, HBD 1, PSA 33.73, QED 0.89
Compound (SMILES): COCC(=O)N1CCC(Oc2cccc(C)c2)CC1
InChIKey: PYEFWMNTGXZCLB-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 263.34, ALogP 2.01, HBA 3, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): CN(C)c1nc2c(c(N3CCc4ccccc4C3)n1)CCNC2
InChIKey: OWXQHIVLIMWCAN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 28796.08 nM (pChEMBL 4.539999961853027)
Descriptors: MW 309.42, ALogP 1.75, HBA 5, HBD 1, PSA 44.29, QED 0.92
Compound (SMILES): CCC(C)Nc1ccc(-c2nc(-c3cccc(OC)c3OC)no2)cn1
InChIKey: POAMFRRWMUVUJP-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 28677.31 nM (pChEMBL 4.539999961853027)
Descriptors: MW 354.41, ALogP 4.03, HBA 7, HBD 1, PSA 82.3, QED 0.69
Compound (SMILES): Nc1cc(C(=O)NCC2CCN(Cc3ccncc3F)C2)ccn1
InChIKey: VVOKWPYLKPTTFH-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.38, ALogP 1.45, HBA 5, HBD 2, PSA 84.14, QED 0.87
Compound (SMILES): Cc1c(C(=O)N2CCC(O)(CN(C)C)C2)c2cc(O)ccc2n1C
InChIKey: XEZTVUFRWOGGPM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.42, ALogP 1.33, HBA 5, HBD 2, PSA 68.94, QED 0.89
Compound (SMILES): Cc1ccc(C2(O)CCN(Cc3nc(C)n4ccccc34)CC2)nc1
InChIKey: NNBCLNMEGGWHAC-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 336.44, ALogP 2.83, HBA 5, HBD 1, PSA 53.66, QED 0.8
Compound (SMILES): Nc1nccc(N2C[C@@H](CN3CCCCC3)[C@@H](CO)C2)n1
InChIKey: IUHNWPUFMAQPFB-CHWSQXEVSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 291.4, ALogP 0.59, HBA 6, HBD 2, PSA 78.51, QED 0.85
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCc3csc(N)n3)[nH]n2)s1
InChIKey: POEOQTUIHSMHNN-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 9267.63 nM (pChEMBL 5.03000020980835)
Descriptors: MW 347.47, ALogP 2.85, HBA 6, HBD 3, PSA 96.69, QED 0.6
Compound (SMILES): COCCN1CC(C(=O)N(CCN(C)C)Cc2ccc(C)s2)CC1=O
InChIKey: UFUQJVPEMYFIJU-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 367.52, ALogP 1.44, HBA 5, HBD 0, PSA 53.09, QED 0.66
Compound (SMILES): CN1CCN2CCN(Cc3cnc(NCc4ccccc4)nc3)CC2C1
InChIKey: CBBHBUFCOHCMIL-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.49, ALogP 1.52, HBA 6, HBD 1, PSA 47.53, QED 0.88
Compound (SMILES): COCCC(=O)N1CCC2(CC1)CC(c1ccccc1)CN(C1CC1)C2
InChIKey: MTPGSOQPELEVKH-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 356.51, ALogP 3.28, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CCN1CC(C(=O)N2CCN(CCn3cccc3)CC2)CC1=O
InChIKey: UWZJPFDICHMERL-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 318.42, ALogP 0.5, HBA 4, HBD 0, PSA 48.79, QED 0.79
Compound (SMILES): Cc1cc(C(=O)N2CC[C@](C)(O)[C@H](C)C2)c(C)n1C
InChIKey: LFNFJZLIPMOGJF-BMIGLBTASA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 264.37, ALogP 1.87, HBA 3, HBD 1, PSA 45.47, QED 0.84
Compound (SMILES): CCCc1nc(N(C)CCN2CCCCCC2)c2cnn(C)c2n1
InChIKey: RDVFAOBIWOZYGU-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 41378.61 nM (pChEMBL 4.380000114440918)
Descriptors: MW 330.48, ALogP 2.63, HBA 6, HBD 0, PSA 50.08, QED 0.81
Compound (SMILES): CCc1nc(NCCc2c(C)nn(CC)c2C)c2cnn(C)c2n1
InChIKey: HYFQJABWJREJML-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 327.44, ALogP 2.41, HBA 7, HBD 1, PSA 73.45, QED 0.75
Compound (SMILES): Cc1cc(C)c2nc(CNC3CCNC3=O)cc(O)c2c1
InChIKey: URCWQUBHWLQEGE-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.35, ALogP 1.54, HBA 4, HBD 3, PSA 74.25, QED 0.8
Compound (SMILES): Cc1n[nH]c(C)c1-c1c(C#N)c(N)nc2c1CCc1[nH]ccc1-2
InChIKey: XXIITZFQSKJZLX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 16779.05 nM (pChEMBL 4.78000020980835)
Descriptors: MW 304.36, ALogP 2.64, HBA 4, HBD 3, PSA 107.17, QED 0.64
Compound (SMILES): COc1cc(OC)nc(N2CCC3(CC2)OCCCC3O)n1
InChIKey: UTZJIZASQZJLHN-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.37, ALogP 1, HBA 7, HBD 1, PSA 76.94, QED 0.89
Compound (SMILES): COCc1ncc(-c2nccn2CCS(C)(=O)=O)cn1
InChIKey: PTWWWRBEGKQMGP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.35, ALogP 0.53, HBA 7, HBD 0, PSA 86.97, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)O)cc1CNC(=O)CN1CC[C@](C)(O)C(C)(C)C1
InChIKey: ROJLPPXFDCXSJS-IBGZPJMESA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 348.44, ALogP 1.79, HBA 4, HBD 3, PSA 89.87, QED 0.75
Compound (SMILES): CN(Cc1nccs1)C1CCN(c2cccc(-c3cscn3)c2)CC1
InChIKey: VLBMSPBFYCPHQF-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 370.55, ALogP 4.37, HBA 6, HBD 0, PSA 32.26, QED 0.67
Compound (SMILES): Cc1nc(N(C)CCCc2nccn2C)c2c(C)nn(C)c2n1
InChIKey: HRFVOMABWGDRSN-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.41, ALogP 1.78, HBA 7, HBD 0, PSA 64.66, QED 0.72
Compound (SMILES): COc1ccc(-n2c(SC)nc(O)c(Cc3ccccc3)c2=O)cc1
InChIKey: GPXGQXGMKMLUOX-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 45960 nM (pChEMBL 4.340000152587891)
Descriptors: MW 354.43, ALogP 3.26, HBA 6, HBD 1, PSA 64.35, QED 0.56
Compound (SMILES): CCOc1ccc2nc(CN3CCC(CN)C3)ccc2c1
InChIKey: DLKBHHCGTDDXBD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 33216.38 nM (pChEMBL 4.480000019073486)
Descriptors: MW 285.39, ALogP 2.41, HBA 4, HBD 1, PSA 51.38, QED 0.92
Compound (SMILES): CCCN(Cc1ccccc1C)C(CC)CO
InChIKey: LUXRWZFEAANISU-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 235.37, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Cc1cc(C)c2nc(CNC3CCCNC3=O)cc(O)c2c1
InChIKey: AMXHINHJEGJJBW-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 3, PSA 74.25, QED 0.81
Compound (SMILES): Cc1ccccc1N1CCN(c2nc(N(C)C)nc3c2CCNC3)CC1
InChIKey: FPGLHACFSCQXJE-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 55274.91 nM (pChEMBL 4.260000228881836)
Descriptors: MW 352.49, ALogP 1.82, HBA 6, HBD 1, PSA 47.53, QED 0.91
Compound (SMILES): CC(C)C1CN(C(=O)c2cn3cc(Cl)cnc3n2)CCCN1CC1CC1
InChIKey: MRXFGYRPXBZRJL-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 375.9, ALogP 2.97, HBA 5, HBD 0, PSA 53.74, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc(CN2C[C@H]3CC[C@@H]2CN(c2ncccn2)C3)cc1
InChIKey: YIFOKYBUXGZPEH-IAGOWNOFSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 372.49, ALogP 1.98, HBA 6, HBD 0, PSA 66.4, QED 0.82
Compound (SMILES): Cc1cccc(CN(C(=O)CCn2cncn2)C(C)C)c1
InChIKey: VILHAEVHXDORED-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 286.38, ALogP 2.41, HBA 4, HBD 0, PSA 51.02, QED 0.82
Compound (SMILES): O=C(c1cc(=O)n(-c2ccccc2)[nH]1)N1CCCC(c2ccn[nH]2)C1
InChIKey: MAPSNFMLHNIKEP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 49332.26 nM (pChEMBL 4.309999942779541)
Descriptors: MW 337.38, ALogP 1.91, HBA 4, HBD 2, PSA 86.78, QED 0.77
Compound (SMILES): Cc1ccnc(NCCNC(=O)C2CC3(CCNCC3)CN2C)c1
InChIKey: IYTOVSCRUQAANK-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 331.46, ALogP 0.99, HBA 5, HBD 3, PSA 69.29, QED 0.7
Compound (SMILES): COc1cc(C2CC(=O)Nc3c2nc2n3CCCC2)cc(OC)c1O
InChIKey: PXIUQTGBFGDNMY-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.38, ALogP 2.42, HBA 6, HBD 2, PSA 85.61, QED 0.89
Compound (SMILES): Cc1cc(C)n(CC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)c(=O)n1
InChIKey: MVQMNVMCPJNEGM-QZTJIDSGSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 16822.94 nM (pChEMBL 4.769999980926514)
Descriptors: MW 358.49, ALogP 1.58, HBA 5, HBD 0, PSA 58.44, QED 0.82
Compound (SMILES): CCC1=NOC(CNCc2cnc(-c3ccccc3C)s2)C1
InChIKey: JAUMMOKSRNCGFH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.44, ALogP 3.76, HBA 5, HBD 1, PSA 46.51, QED 0.88
Compound (SMILES): Cc1cccc2c1nc(CCO)n2-c1ccc(N)nc1
InChIKey: YOGLWKDBROMOJV-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 268.32, ALogP 1.85, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): Cn1cc(-c2c(C#N)c(N)nc3c2CCc2[nH]ccc2-3)cn1
InChIKey: KXYBMICMCYQSQZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 11228.59 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.33, ALogP 2.03, HBA 5, HBD 2, PSA 96.31, QED 0.72
Compound (SMILES): O=C1O[C@@H]2CN(c3ccc(Cl)cn3)C[C@@H]2N1CCc1ccc(F)cc1
InChIKey: XRKSNLQLSLKQRB-JKSUJKDBSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 361.8, ALogP 3.13, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): Cc1ccc(CN2CCN(C3CCCC3)CC2CCO)o1
InChIKey: KQJLUOZHEFJWBW-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 292.42, ALogP 2.4, HBA 4, HBD 1, PSA 39.85, QED 0.9
Compound (SMILES): Cc1cccc(CNC(=O)NCC2CCN(Cc3ncc[nH]3)C2)c1
InChIKey: WBAWCIWCLAHAFQ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 327.43, ALogP 2.04, HBA 3, HBD 3, PSA 73.05, QED 0.76
Compound (SMILES): CCC(Cn1ccc2[nH]c(=O)c(C#N)cc2c1=O)OC
InChIKey: NZNSWDZXRWGOMG-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 273.29, ALogP 0.99, HBA 5, HBD 1, PSA 87.88, QED 0.9
Compound (SMILES): COc1cnc(N2CCN(C)CC2)nc1-c1ccnn1C
InChIKey: DTDIAMMWIOPKRX-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 24905.41 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.36, ALogP 0.64, HBA 7, HBD 0, PSA 59.31, QED 0.83
Compound (SMILES): NCCc1cccc(CN2CCN(c3ccccc3)C(=O)C2)c1
InChIKey: LDRKIAJTWSGCHF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 20545.58 nM (pChEMBL 4.690000057220459)
Descriptors: MW 309.41, ALogP 2.04, HBA 3, HBD 1, PSA 49.57, QED 0.92
Compound (SMILES): CN1CCN(c2cccc(NC(=O)NCc3csc(N(C)C)n3)c2)C1=O
InChIKey: GVWFCXHWIMIWSF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 48497.34 nM (pChEMBL 4.309999942779541)
Descriptors: MW 374.47, ALogP 2.4, HBA 5, HBD 2, PSA 80.81, QED 0.84
Compound (SMILES): Cc1nc(CCN)cc(N2CCC(O)(c3ccc(Cl)cc3)CC2)n1
InChIKey: FZLXLEHSXBQMMS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 42797.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 346.86, ALogP 2.43, HBA 5, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): CC(Nc1nc(-c2ccncc2)nc2c1CCNC2)c1ccccc1
InChIKey: ALTNMUKARKBKGT-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 46811.77 nM (pChEMBL 4.329999923706055)
Descriptors: MW 331.42, ALogP 3.36, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): CC(C)NS(=O)(=O)c1cc(C(=O)O)cc(-n2cc3c(n2)CCC3)c1
InChIKey: YFEMPJKXOXZULY-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.41, ALogP 1.75, HBA 5, HBD 2, PSA 101.29, QED 0.86
Compound (SMILES): COc1cccn(CC(=O)N2CCCC3(CCOCC3)C2)c1=O
InChIKey: XRNMIOFZOYEZHT-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 1.28, HBA 5, HBD 0, PSA 60.77, QED 0.84
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3cc(CCN)nc(C)n3)CC2)cc1
InChIKey: OGBUHZQMDSKPTA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 51151.96 nM (pChEMBL 4.289999961853027)
Descriptors: MW 355.44, ALogP 1.26, HBA 6, HBD 1, PSA 84.58, QED 0.87
Compound (SMILES): O=C(CCN1CCCC1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIKey: RHOAMTGWCHDYKZ-LEWJYISDSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 54673.58 nM (pChEMBL 4.260000228881836)
Descriptors: MW 352.48, ALogP 3, HBA 3, HBD 1, PSA 43.78, QED 0.92
Compound (SMILES): CCc1c(O)nc(SCC(=O)Nc2ccccc2)n(C(C)CC)c1=O
InChIKey: SYMTXAWPIZSAOX-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 361.47, ALogP 3.21, HBA 6, HBD 2, PSA 84.22, QED 0.58
Compound (SMILES): c1cncc(NCCNC2CSCCSC2)c1
InChIKey: XHPAQKITQRWADS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 19584.79 nM (pChEMBL 4.710000038146973)
Descriptors: MW 269.44, ALogP 1.93, HBA 5, HBD 2, PSA 36.95, QED 0.8