lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccnc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: SIBLATFBYYEOCX-UYKCIBOGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28062
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 570.69, ALogP 3.56, HBA 6, HBD 3, PSA 129.79, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccccc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BLDYDLQKVSQQJZ-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28062
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 569.7, ALogP 4.16, HBA 5, HBD 3, PSA 116.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: APIXJCOUKQIWCG-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28062
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 587.69, ALogP 4.3, HBA 5, HBD 3, PSA 116.9, QED 0.24
Compound (SMILES): COc1ccc(C(=O)NC(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)c2ccccc2)cc1
InChIKey: MSGIVAIQQQASIZ-WGCUALRVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28062
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 599.73, ALogP 4.17, HBA 6, HBD 3, PSA 126.13, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: WMIQZSQGFJUCSD-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28062
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 637.7, ALogP 5.18, HBA 5, HBD 3, PSA 116.9, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(C#N)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: QYNRQLHUHRJMQN-WGCUALRVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28062
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 594.71, ALogP 4.04, HBA 6, HBD 3, PSA 140.69, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ROTBJYKPNLYFIC-YGULHCKVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28062
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 619.76, ALogP 5.32, HBA 5, HBD 3, PSA 116.9, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccs1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BZRRKMMUABZGLP-NDVNPPQMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28062
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 575.73, ALogP 4.23, HBA 6, HBD 3, PSA 116.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)C1CCOCC1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: MCUVOSVWMGVEPT-UYKCIBOGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28062
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 577.72, ALogP 3.28, HBA 6, HBD 3, PSA 126.13, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: WMIQZSQGFJUCSD-GXIQWAOMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28062
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 637.7, ALogP 5.18, HBA 5, HBD 3, PSA 116.9, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ROTBJYKPNLYFIC-NDTOYMFRSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28062
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 619.76, ALogP 5.32, HBA 5, HBD 3, PSA 116.9, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccnc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: SIBLATFBYYEOCX-UYKCIBOGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 570.69, ALogP 3.56, HBA 6, HBD 3, PSA 129.79, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccccc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BLDYDLQKVSQQJZ-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 569.7, ALogP 4.16, HBA 5, HBD 3, PSA 116.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: APIXJCOUKQIWCG-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 587.69, ALogP 4.3, HBA 5, HBD 3, PSA 116.9, QED 0.24
Compound (SMILES): COc1ccc(C(=O)NC(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)c2ccccc2)cc1
InChIKey: MSGIVAIQQQASIZ-WGCUALRVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 599.73, ALogP 4.17, HBA 6, HBD 3, PSA 126.13, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: WMIQZSQGFJUCSD-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 637.7, ALogP 5.18, HBA 5, HBD 3, PSA 116.9, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(C#N)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: QYNRQLHUHRJMQN-WGCUALRVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 594.71, ALogP 4.04, HBA 6, HBD 3, PSA 140.69, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ROTBJYKPNLYFIC-YGULHCKVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 619.76, ALogP 5.32, HBA 5, HBD 3, PSA 116.9, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccs1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BZRRKMMUABZGLP-NDVNPPQMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 575.73, ALogP 4.23, HBA 6, HBD 3, PSA 116.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)C1CCOCC1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: MCUVOSVWMGVEPT-UYKCIBOGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 577.72, ALogP 3.28, HBA 6, HBD 3, PSA 126.13, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: WMIQZSQGFJUCSD-GXIQWAOMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 637.7, ALogP 5.18, HBA 5, HBD 3, PSA 116.9, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ROTBJYKPNLYFIC-NDTOYMFRSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 619.76, ALogP 5.32, HBA 5, HBD 3, PSA 116.9, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccnc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: SIBLATFBYYEOCX-UYKCIBOGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P20618
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 570.69, ALogP 3.56, HBA 6, HBD 3, PSA 129.79, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccccc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BLDYDLQKVSQQJZ-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P20618
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 569.7, ALogP 4.16, HBA 5, HBD 3, PSA 116.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: APIXJCOUKQIWCG-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P20618
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 587.69, ALogP 4.3, HBA 5, HBD 3, PSA 116.9, QED 0.24
Compound (SMILES): COc1ccc(C(=O)NC(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)c2ccccc2)cc1
InChIKey: MSGIVAIQQQASIZ-WGCUALRVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P20618
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 599.73, ALogP 4.17, HBA 6, HBD 3, PSA 126.13, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: WMIQZSQGFJUCSD-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P20618
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 637.7, ALogP 5.18, HBA 5, HBD 3, PSA 116.9, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(C#N)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: QYNRQLHUHRJMQN-WGCUALRVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P20618
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 594.71, ALogP 4.04, HBA 6, HBD 3, PSA 140.69, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ROTBJYKPNLYFIC-YGULHCKVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P20618
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 619.76, ALogP 5.32, HBA 5, HBD 3, PSA 116.9, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccs1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BZRRKMMUABZGLP-NDVNPPQMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P20618
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 575.73, ALogP 4.23, HBA 6, HBD 3, PSA 116.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)C1CCOCC1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: MCUVOSVWMGVEPT-UYKCIBOGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P20618
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 577.72, ALogP 3.28, HBA 6, HBD 3, PSA 126.13, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: WMIQZSQGFJUCSD-GXIQWAOMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P20618
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 637.7, ALogP 5.18, HBA 5, HBD 3, PSA 116.9, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ROTBJYKPNLYFIC-NDTOYMFRSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P20618
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 619.76, ALogP 5.32, HBA 5, HBD 3, PSA 116.9, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccnc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: SIBLATFBYYEOCX-UYKCIBOGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 570.69, ALogP 3.56, HBA 6, HBD 3, PSA 129.79, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccccc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BLDYDLQKVSQQJZ-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 569.7, ALogP 4.16, HBA 5, HBD 3, PSA 116.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: APIXJCOUKQIWCG-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 587.69, ALogP 4.3, HBA 5, HBD 3, PSA 116.9, QED 0.24
Compound (SMILES): COc1ccc(C(=O)NC(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)c2ccccc2)cc1
InChIKey: MSGIVAIQQQASIZ-WGCUALRVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 599.73, ALogP 4.17, HBA 6, HBD 3, PSA 126.13, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: WMIQZSQGFJUCSD-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 637.7, ALogP 5.18, HBA 5, HBD 3, PSA 116.9, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(C#N)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: QYNRQLHUHRJMQN-WGCUALRVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 594.71, ALogP 4.04, HBA 6, HBD 3, PSA 140.69, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ROTBJYKPNLYFIC-YGULHCKVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 619.76, ALogP 5.32, HBA 5, HBD 3, PSA 116.9, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccs1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BZRRKMMUABZGLP-NDVNPPQMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 575.73, ALogP 4.23, HBA 6, HBD 3, PSA 116.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)C1CCOCC1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: MCUVOSVWMGVEPT-UYKCIBOGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 577.72, ALogP 3.28, HBA 6, HBD 3, PSA 126.13, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: WMIQZSQGFJUCSD-GXIQWAOMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 637.7, ALogP 5.18, HBA 5, HBD 3, PSA 116.9, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ROTBJYKPNLYFIC-NDTOYMFRSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 619.76, ALogP 5.32, HBA 5, HBD 3, PSA 116.9, QED 0.17
Compound (SMILES): CS(=O)(=O)NC1CCN(C(=O)NCCc2ccccc2F)CC1
InChIKey: FRRXGXLKPBKACL-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 343.42, ALogP 1.09, HBA 3, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): CN(C)C(CNC(=O)c1cc2c([nH]c1=O)CCCC2=O)c1ccsc1
InChIKey: AQESECCNULWVGB-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 359.45, ALogP 1.99, HBA 5, HBD 2, PSA 82.27, QED 0.86
Compound (SMILES): Cc1ncc2c(n1)CN(Cc1nnc(Cc3ccccc3)o1)CC2
InChIKey: LKUKFVPBTUMKRS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 48083.63 nM (pChEMBL 4.320000171661377)
Descriptors: MW 321.38, ALogP 2.32, HBA 6, HBD 0, PSA 67.94, QED 0.73
Compound (SMILES): Cc1nc(-c2ccc(Cl)s2)sc1C(=O)NCCS(N)(=O)=O
InChIKey: RJSBOIAIAJUESB-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 = 33305.27 nM (pChEMBL 4.480000019073486)
Descriptors: MW 365.89, ALogP 1.85, HBA 6, HBD 2, PSA 102.15, QED 0.84
Compound (SMILES): Cc1ncc2c(n1)CN(Cc1nnc(-c3occc3C)o1)CC2
InChIKey: UNKORMZJQRAJJI-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 64730.63 nM (pChEMBL 4.190000057220459)
Descriptors: MW 311.35, ALogP 2.29, HBA 7, HBD 0, PSA 81.08, QED 0.73
Compound (SMILES): Cc1nnc(NCc2ccccc2Cl)c(C#N)c1C
InChIKey: SHQKAZUCTHAHGR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 24648.88 nM (pChEMBL 4.610000133514404)
Descriptors: MW 272.74, ALogP 3.23, HBA 4, HBD 1, PSA 61.6, QED 0.93
Compound (SMILES): COCCN1CCN(CCCS(C)(=O)=O)CC1C
InChIKey: NSRMEQINVCYESO-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 278.42, ALogP 0.07, HBA 5, HBD 0, PSA 49.85, QED 0.66
Compound (SMILES): CCOCCN1CCN(Cc2cccc(C(=O)N(C)C)c2)CC1
InChIKey: XPRHXTPASXMICO-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 319.45, ALogP 1.54, HBA 4, HBD 0, PSA 36.02, QED 0.71
Compound (SMILES): CCc1nc(C2CCCN(C(=O)c3cn(C)nc3C)C2)no1
InChIKey: UMKHNAPXHZFFBE-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 303.37, ALogP 1.69, HBA 6, HBD 0, PSA 77.05, QED 0.86
Compound (SMILES): CC(C)c1ncc2c(n1)CN(Cc1nc(Cc3ccccc3)no1)CC2
InChIKey: INRNROLXELUUND-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 349.44, ALogP 3.13, HBA 6, HBD 0, PSA 67.94, QED 0.7
Compound (SMILES): Cc1ccc(N(C)C2CCN(C(=O)CCc3ccco3)CC2)nn1
InChIKey: AQMGVERWDPPVPX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 41383.89 nM (pChEMBL 4.380000114440918)
Descriptors: MW 328.42, ALogP 2.44, HBA 5, HBD 0, PSA 62.47, QED 0.84
Compound (SMILES): COc1ccccc1N1CCC(CNCc2cccc(OC)c2OC)C1
InChIKey: MLQNTASHKZFBTM-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 356.47, ALogP 3.33, HBA 5, HBD 1, PSA 42.96, QED 0.79
Compound (SMILES): Cn1ccc(C(=O)NC2CCN(c3ncccn3)CC2)cc1=O
InChIKey: AXCKPXLSMCPAQC-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 313.36, ALogP 0.57, HBA 6, HBD 1, PSA 80.12, QED 0.9
Compound (SMILES): CC(C(=O)Nc1ccc(N2CCCC2)nc1)n1cncn1
InChIKey: GVPQCLGQQMWRHW-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 286.34, ALogP 1.47, HBA 6, HBD 1, PSA 75.94, QED 0.92
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)NCC(C)(C)C(N)=O)c(=O)[nH]2)c1
InChIKey: UPKXTEQSGDANEN-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 = 24956.03 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.38, ALogP 1.59, HBA 3, HBD 3, PSA 105.05, QED 0.78
Compound (SMILES): CN(C)c1cc(CNC(=O)Nc2ccc(F)cc2)ccn1
InChIKey: DUXCAZYOCIXEAP-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 14361.29 nM (pChEMBL 4.840000152587891)
Descriptors: MW 288.33, ALogP 2.61, HBA 3, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): COc1ccc(CNCc2ccnc(N3CCOCC3)c2)cc1OC
InChIKey: LUELLJAJDYUMAK-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.43, ALogP 2.23, HBA 6, HBD 1, PSA 55.85, QED 0.83
Compound (SMILES): COc1ccc(CNCc2ccc(N3CCCCC3)nc2)cc1OC
InChIKey: ZGTPJSNXEWJJPL-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.46, ALogP 3.38, HBA 5, HBD 1, PSA 46.62, QED 0.84
Compound (SMILES): c1ccc(-c2cnc(CNC3CCCN(c4cccnn4)C3)o2)cc1
InChIKey: ICVBKMWAPFQBRG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 43506.86 nM (pChEMBL 4.360000133514404)
Descriptors: MW 335.41, ALogP 2.89, HBA 6, HBD 1, PSA 67.08, QED 0.77
Compound (SMILES): COc1ccc(CNCc2ccnc(N3CCCCC3)c2)cc1OC
InChIKey: NRYMKUWNDOJCBL-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.46, ALogP 3.38, HBA 5, HBD 1, PSA 46.62, QED 0.84
Compound (SMILES): COc1ccc(-c2nc(CN3CCc4c(ncn4C)C3)cs2)cc1
InChIKey: QHLMNSDZICPIBS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 69771.79 nM (pChEMBL 4.159999847412109)
Descriptors: MW 340.45, ALogP 3.11, HBA 6, HBD 0, PSA 43.18, QED 0.73
Compound (SMILES): CNC(=O)COc1ccccc1CNC1CCc2ncnn2C1
InChIKey: QRMCVFLNZBZUDV-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 315.38, ALogP 0.51, HBA 6, HBD 2, PSA 81.07, QED 0.81
Compound (SMILES): Cn1cc(NC(=O)N2CCC(c3ccccc3)CC2)ccc1=O
InChIKey: NBQHTLVTWWNYOP-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.39, ALogP 2.8, HBA 3, HBD 1, PSA 54.34, QED 0.93
Compound (SMILES): CNC(=O)C1CCC(NC(=O)N(C)Cc2c(C)noc2C)CC1
InChIKey: MVLJGYWPCWPOQD-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 322.41, ALogP 1.74, HBA 4, HBD 2, PSA 87.47, QED 0.88
Compound (SMILES): Cn1cc(NC(=O)N2CCC(CN3CCCC3)CC2)ccc1=O
InChIKey: GVJFOIIOUMVOAO-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 318.42, ALogP 1.73, HBA 4, HBD 1, PSA 57.58, QED 0.92
Compound (SMILES): Cn1cc(NC(=O)N2CCC(NS(C)(=O)=O)CC2)ccc1=O
InChIKey: YCOXCRKOOMUTKZ-UHFFFAOYSA-N
Target: Aspartate--tRNA(Asp/Asn) ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFW3
Assay: Assay for Asp RNA synthetase-1  from  Mycobacterium tuberculosis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.39, ALogP -0.07, HBA 5, HBD 2, PSA 100.51, QED 0.81
Compound (SMILES): O=C1NCc2ccc(NC(=O)C3CCCN3c3nccs3)cc21
InChIKey: QGNWRIQWBFMMEI-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 328.4, ALogP 1.99, HBA 5, HBD 2, PSA 74.33, QED 0.9
Compound (SMILES): CCn1nc2c(cc1=O)CN(Cc1nc(-c3ccccn3)no1)CC2
InChIKey: MJQLHOIHYUFBQE-UHFFFAOYSA-N
Target: Aspartate--tRNA(Asp/Asn) ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFW3
Assay: Assay for Asp RNA synthetase-1  from  Mycobacterium tuberculosis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.37, ALogP 1.27, HBA 8, HBD 0, PSA 89.94, QED 0.71
Compound (SMILES): Cc1cc(C(C)C(=O)N2CCCN(Cc3cscn3)CC2)c(C)o1
InChIKey: BKRMPZIIEIHGCM-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.48, ALogP 3.19, HBA 5, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): Fc1ccc(OCc2noc(CN3CCc4cncnc4C3)n2)cc1
InChIKey: RZOCAYMNJQUXEF-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) _High Tyrosine SOP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.35, ALogP 2.14, HBA 7, HBD 0, PSA 77.17, QED 0.7
Compound (SMILES): COc1ccc(-c2noc(CN3CCc4cncnc4C3)n2)cc1
InChIKey: YCEOIJAIXAJOLR-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 323.36, ALogP 2.09, HBA 7, HBD 0, PSA 77.17, QED 0.73
Compound (SMILES): CC(C)c1nn(C)c(N(C)C)c1CNCc1ccccc1CN(C)C
InChIKey: OKKWQUXZCNPEMJ-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 343.52, ALogP 2.96, HBA 5, HBD 1, PSA 36.33, QED 0.8
Compound (SMILES): COc1cc(CNc2cnn(C)c2)cc2c1OCCO2
InChIKey: CLNVBINFVMWQRJ-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 275.31, ALogP 1.81, HBA 6, HBD 1, PSA 57.54, QED 0.92
Compound (SMILES): Cc1ccc(C(=O)Nc2cn[nH]c2)cc1C
InChIKey: QSDYDTWLLKMOMD-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 13329.01 nM (pChEMBL 4.880000114440918)
Descriptors: MW 215.26, ALogP 2.28, HBA 2, HBD 2, PSA 57.78, QED 0.81
Compound (SMILES): CCNC(=O)Nc1ccc2c(ccn2CC(=O)N(CC)CC)c1
InChIKey: SFWBVIOLAQRKEX-UHFFFAOYSA-N
Target: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.41, ALogP 2.65, HBA 3, HBD 2, PSA 66.37, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)N2CCN(C(=O)NC(C)Cn3ccnc3)CC2)o1
InChIKey: NGYVGTFTOWRCLL-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 345.4, ALogP 1.34, HBA 5, HBD 1, PSA 83.61, QED 0.91
Compound (SMILES): CNS(=O)(=O)Cc1ccc(CNC(=O)Nc2cccnc2)cc1
InChIKey: XHICHKSYVCKHGH-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.4, ALogP 1.45, HBA 4, HBD 3, PSA 100.19, QED 0.74
Compound (SMILES): O=C(NCCc1ccccn1)C1=NN(c2ccccc2)C(=O)CN1
InChIKey: CDTNBYJJEOJDPD-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 323.36, ALogP 0.69, HBA 5, HBD 2, PSA 86.69, QED 0.85
Compound (SMILES): Cc1cc(CN(C)C(=O)c2cccc(N3CCCC3=O)c2)no1
InChIKey: GRKWBNAOZSYWRF-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 313.36, ALogP 2.38, HBA 4, HBD 0, PSA 66.65, QED 0.87
Compound (SMILES): CNS(=O)(=O)Cc1ccc(CNC(=O)Nc2cn[nH]c2)cc1
InChIKey: CMNMUWOWAACAMP-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.38, ALogP 0.78, HBA 4, HBD 4, PSA 115.98, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(=O)n(C)c2)cc1
InChIKey: XENVKFVILWKFEA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 24766.3 nM (pChEMBL 4.610000133514404)
Descriptors: MW 278.33, ALogP 1.49, HBA 4, HBD 1, PSA 68.17, QED 0.92
Compound (SMILES): Cc1ccc(C2CCCN2Cc2nc3c(cnn3C)c(=O)[nH]2)cc1C
InChIKey: XKQAPTJCTACIOS-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 337.43, ALogP 2.61, HBA 5, HBD 1, PSA 66.81, QED 0.8
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(=O)n(C)c2)cc1
InChIKey: OTUKWVLRSNMXCY-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 320.41, ALogP 2.38, HBA 4, HBD 1, PSA 68.17, QED 0.92
Compound (SMILES): Cn1cc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)ccc1=O
InChIKey: ZSIIOVFIAPPKGG-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 348.3, ALogP 2.08, HBA 5, HBD 1, PSA 77.4, QED 0.92
Compound (SMILES): Cn1ncc2c(=O)[nH]c(CN3CCCC3c3cccs3)nc21
InChIKey: QFCZXAGHDOUEHF-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 315.4, ALogP 2.06, HBA 6, HBD 1, PSA 66.81, QED 0.8
Compound (SMILES): COCCNc1ccc(CNC(=O)Nc2cn[nH]c2)cc1
InChIKey: SDOVJCIOUWVXAA-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.34, ALogP 1.79, HBA 4, HBD 4, PSA 91.07, QED 0.58
Compound (SMILES): CN(C)c1cc2c(nn1)CCN(C(=O)C1Cc3ccccc3S1)C2
InChIKey: ZSFRKPCBPHBLOT-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 340.45, ALogP 2.14, HBA 5, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): Cc1cnn(CCNCC(O)COc2ccc(Cl)cc2)c1
InChIKey: HRPITMHKIGHACH-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 309.8, ALogP 1.87, HBA 5, HBD 2, PSA 59.31, QED 0.73
Compound (SMILES): Clc1snnc1CN1CCCCC1Cn1cncn1
InChIKey: HVBOELHYJSCZHC-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 298.8, ALogP 1.84, HBA 7, HBD 0, PSA 59.73, QED 0.86
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCc2cccnc2N(C)C)cc1
InChIKey: NHBNVHYCRJDREA-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 335.43, ALogP 2.02, HBA 5, HBD 1, PSA 71.53, QED 0.84
Compound (SMILES): CCCOc1ccc(CNC(=O)N2CCC(C(N)=O)C2)cc1
InChIKey: QRQYTLPXUJAZGK-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 305.38, ALogP 1.49, HBA 3, HBD 2, PSA 84.66, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)N2CCC(C(N)=O)C2)cc1
InChIKey: LTJITPDYEXMFRS-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 325.39, ALogP 0.11, HBA 4, HBD 2, PSA 109.57, QED 0.82
Compound (SMILES): CCn1ncc2c1CCCC2NCc1ccc(OC)c(C)c1
InChIKey: VYZPKTOGXKQVEU-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 299.42, ALogP 3.39, HBA 4, HBD 1, PSA 39.08, QED 0.92
Compound (SMILES): COc1cccc(-n2c(C)cc(C(=O)O)c2C)c1
InChIKey: QDOWJCCLKPGBJG-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 245.28, ALogP 2.8, HBA 3, HBD 1, PSA 51.46, QED 0.9
Compound (SMILES): COc1cccc(-n2c(C)cc(C(=O)NS(C)(=O)=O)c2C)c1
InChIKey: PENDCQGRSDNSSU-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 322.39, ALogP 1.79, HBA 5, HBD 1, PSA 77.4, QED 0.93
Compound (SMILES): Cc1cnn(CC2CN(c3cnc4ccccc4n3)CCO2)c1
InChIKey: YRGXPQUOBYZOCY-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 17768.85 nM (pChEMBL 4.75)
Descriptors: MW 309.37, ALogP 2.04, HBA 6, HBD 0, PSA 56.07, QED 0.74
Compound (SMILES): CC(C)c1n[nH]c(C(=O)Nc2cc[nH]n2)c1Br
InChIKey: ZRNUAHJYGFXLFI-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 5880.85 nM (pChEMBL 5.230000019073486)
Descriptors: MW 298.14, ALogP 2.27, HBA 3, HBD 3, PSA 86.46, QED 0.81
Compound (SMILES): COCCCN1CCc2cncnc2C1
InChIKey: LSQJDTZNZYFZOP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 29525.25 nM (pChEMBL 4.53000020980835)
Descriptors: MW 207.28, ALogP 0.87, HBA 4, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): CC(O)CN1CCN(C(=O)c2ccc(N(C)C)nc2)CC1
InChIKey: ZZHVHZNPDLMIBF-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.38, ALogP 0.29, HBA 5, HBD 1, PSA 59.91, QED 0.86
Compound (SMILES): CC(O)CN1CCN(C(=O)c2ccc(N(C)C)nn2)CC1
InChIKey: ULVHHPBGQVWTOI-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP -0.32, HBA 6, HBD 1, PSA 72.8, QED 0.82
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCN(C(=O)N3CCCCC3)CC2)nn1
InChIKey: GDIUDHMFVOFXJO-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.44, ALogP 0.91, HBA 5, HBD 0, PSA 72.88, QED 0.8
Compound (SMILES): Cc1ncc2c(n1)CN(CCCc1nc3ccccc3o1)CC2
InChIKey: SRPGITSIWITMRJ-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 308.39, ALogP 2.92, HBA 5, HBD 0, PSA 55.05, QED 0.74
Compound (SMILES): CCc1nc(C2CCCN2C(=O)c2nc(C)n3ccccc23)no1
InChIKey: QPUPVIBRCMFHRA-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 = 8198.02 nM (pChEMBL 5.090000152587891)
Descriptors: MW 325.37, ALogP 2.57, HBA 6, HBD 0, PSA 76.53, QED 0.74
Compound (SMILES): Cc1nc(C)n(CC2CCCN2Cc2nc(N)c3ccccc3n2)n1
InChIKey: LODPPBMOINLVOF-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 337.43, ALogP 2.08, HBA 7, HBD 1, PSA 85.75, QED 0.78
Compound (SMILES): CC(Cn1cccn1)NC(=O)N1CCN(Cc2cccs2)CC1
InChIKey: ARYYMBUZLPCQFX-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 333.46, ALogP 1.86, HBA 5, HBD 1, PSA 53.4, QED 0.91
Compound (SMILES): Cc1nc(C)n(CC2CCCN2Cc2nc3ccccc3n2C)n1
InChIKey: MLADYRKOWXMNON-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 324.43, ALogP 2.45, HBA 6, HBD 0, PSA 51.77, QED 0.74