lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: PGQWOJZFJDAXGO-GNBACNKGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 615.85, ALogP 5.71, HBA 7, HBD 2, PSA 105.53, QED 0.39
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: HSOMKJKXKZFPLT-JEFDELCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 645.88, ALogP 5.34, HBA 8, HBD 2, PSA 114.76, QED 0.39
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZCSVUFHAYKXCBP-AVCFJVEISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 662.86, ALogP 3.6, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZCSVUFHAYKXCBP-AVCFJVEISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 662.86, ALogP 3.6, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZCSVUFHAYKXCBP-AVCFJVEISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 662.86, ALogP 3.6, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)C(=O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: LCIQFCBYTOZSAR-UWUGKGPKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 662.86, ALogP 3.53, HBA 10, HBD 4, PSA 151.98, QED 0.25
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WTMIQYZNBXAOLE-YUMJDLDLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 664.88, ALogP 3.33, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@H]1C[C@@H](C)C2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O
InChIKey: NNFJPOSVDKIWPO-YCVRLFFASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 662.86, ALogP 3.69, HBA 10, HBD 4, PSA 144.14, QED 0.26
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: OWNWYIHDZXSUAA-JKQXHGSJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 532.76, ALogP 4.86, HBA 6, HBD 3, PSA 96.22, QED 0.45
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)C(C)(C)O)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O
InChIKey: OUPXWURRUWNHAI-VOHAQJJLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 622.84, ALogP 2.76, HBA 9, HBD 6, PSA 149.07, QED 0.26
Compound (SMILES): CC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]5[C@H](O[C@H]([C@H](OC(C)=O)C(C)(C)O)C[C@H]5C)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C
InChIKey: WVXUAZFAEBQVQD-WWQQQKQJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 574.8, ALogP 5.43, HBA 7, HBD 2, PSA 102.29, QED 0.43
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)CN(C)C)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: SIWKWSGSZWHXNG-LHINSBRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 617.87, ALogP 4.98, HBA 8, HBD 2, PSA 105.53, QED 0.4
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)CN)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: GPCUPPYXWHZAEB-IAQAIFAUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 589.81, ALogP 4.37, HBA 8, HBD 3, PSA 128.31, QED 0.4
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: QCFONAYDRDRSMN-BTZANBMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 637.86, ALogP 6.12, HBA 8, HBD 2, PSA 115.18, QED 0.37
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5cccnc5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: OFRLKKGMKRUBRN-BTZANBMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 637.86, ALogP 6.12, HBA 8, HBD 2, PSA 115.18, QED 0.37
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5ccncc5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: BAUZJPNZCDKMMK-BTZANBMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 637.86, ALogP 6.12, HBA 8, HBD 2, PSA 115.18, QED 0.37
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)Cc5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WMZKMBXOMHJTIC-XQZSZKTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 651.89, ALogP 6.05, HBA 8, HBD 2, PSA 115.18, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: NVYRKHLYYLNPAP-AXFZHNDPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 632.84, ALogP 5.28, HBA 8, HBD 3, PSA 139.59, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)[C@@H]5CCCN5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: TYHRHGKEKZZMKD-WPPBNBNHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 629.88, ALogP 5.17, HBA 8, HBD 3, PSA 114.32, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)C5CCCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WQHRAVBJPWIOHD-HXTPHCHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 630.86, ALogP 5.59, HBA 8, HBD 2, PSA 111.52, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)C5(C)COC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZRNQAPJEMYAJAU-WNDZHEIDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 630.86, ALogP 5.45, HBA 8, HBD 2, PSA 111.52, QED 0.39
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)C5CNC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: CCAZGPVXKADYGB-XZPQSECTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 615.85, ALogP 4.63, HBA 8, HBD 3, PSA 114.32, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)C5CCN5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ADEXAGRPHPXQOA-CRQKGUJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 615.85, ALogP 4.78, HBA 8, HBD 3, PSA 114.32, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(N)=O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: VOEVNFYRRKUCQW-CMGAIDLISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 575.79, ALogP 4.97, HBA 7, HBD 3, PSA 128.31, QED 0.4
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCCN)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ORVBXWZUDOONEJ-BFCOSGHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 618.86, ALogP 4.56, HBA 8, HBD 4, PSA 140.34, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCCN(C)C)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: IYEWIEAKRHUTAE-JEFDELCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 646.91, ALogP 5.16, HBA 8, HBD 3, PSA 117.56, QED 0.33
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCCN5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: CLQTYKXWJKUYKB-SRGPBANPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 688.95, ALogP 4.93, HBA 9, HBD 3, PSA 126.79, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NC5CCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: XABTYBSTLOKOCD-VSCFOBSVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 629.88, ALogP 6.15, HBA 7, HBD 3, PSA 114.32, QED 0.31
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NC5CNC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: VCTYKXJRDXGIRX-XZPQSECTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 630.87, ALogP 4.57, HBA 8, HBD 4, PSA 126.35, QED 0.33
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NC5COC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: HDJKSUNOHCJNFE-XZPQSECTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 631.85, ALogP 5, HBA 8, HBD 3, PSA 123.55, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCc5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WJDXJOKVLJQAJJ-RMPZTWHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 666.9, ALogP 6.19, HBA 8, HBD 3, PSA 127.21, QED 0.31
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NC5CN6CCC5CC6)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: TXYQROXTVLAIGY-TYKLZKLISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 684.96, ALogP 5.69, HBA 8, HBD 3, PSA 117.56, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCC(=O)O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: LGFALOFZNXWHOT-HKDSXSIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 633.82, ALogP 4.68, HBA 8, HBD 4, PSA 151.62, QED 0.31
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: PGQWOJZFJDAXGO-GNBACNKGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 615.85, ALogP 5.71, HBA 7, HBD 2, PSA 105.53, QED 0.39
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: HSOMKJKXKZFPLT-JEFDELCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 645.88, ALogP 5.34, HBA 8, HBD 2, PSA 114.76, QED 0.39
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZCSVUFHAYKXCBP-AVCFJVEISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 662.86, ALogP 3.6, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)C(=O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: LCIQFCBYTOZSAR-UWUGKGPKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 662.86, ALogP 3.53, HBA 10, HBD 4, PSA 151.98, QED 0.25
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WTMIQYZNBXAOLE-YUMJDLDLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 664.88, ALogP 3.33, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: OWNWYIHDZXSUAA-JKQXHGSJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 532.76, ALogP 4.86, HBA 6, HBD 3, PSA 96.22, QED 0.45
Compound (SMILES): CC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]5[C@H](O[C@H]([C@H](OC(C)=O)C(C)(C)O)C[C@H]5C)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C
InChIKey: WVXUAZFAEBQVQD-WWQQQKQJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 574.8, ALogP 5.43, HBA 7, HBD 2, PSA 102.29, QED 0.43
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)CN(C)C)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: SIWKWSGSZWHXNG-LHINSBRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 617.87, ALogP 4.98, HBA 8, HBD 2, PSA 105.53, QED 0.4
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: QCFONAYDRDRSMN-BTZANBMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 637.86, ALogP 6.12, HBA 8, HBD 2, PSA 115.18, QED 0.37
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5cccnc5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: OFRLKKGMKRUBRN-BTZANBMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 637.86, ALogP 6.12, HBA 8, HBD 2, PSA 115.18, QED 0.37
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)Cc5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WMZKMBXOMHJTIC-XQZSZKTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 651.89, ALogP 6.05, HBA 8, HBD 2, PSA 115.18, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: NVYRKHLYYLNPAP-AXFZHNDPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 632.84, ALogP 5.28, HBA 8, HBD 3, PSA 139.59, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)[C@@H]5CCCN5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: TYHRHGKEKZZMKD-WPPBNBNHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 629.88, ALogP 5.17, HBA 8, HBD 3, PSA 114.32, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)C5CNC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: CCAZGPVXKADYGB-XZPQSECTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 615.85, ALogP 4.63, HBA 8, HBD 3, PSA 114.32, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCCN)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ORVBXWZUDOONEJ-BFCOSGHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 618.86, ALogP 4.56, HBA 8, HBD 4, PSA 140.34, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NC5CNC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: VCTYKXJRDXGIRX-XZPQSECTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 630.87, ALogP 4.57, HBA 8, HBD 4, PSA 126.35, QED 0.33
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NC5CN6CCC5CC6)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: TXYQROXTVLAIGY-TYKLZKLISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 684.96, ALogP 5.69, HBA 8, HBD 3, PSA 117.56, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: PGQWOJZFJDAXGO-GNBACNKGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 615.85, ALogP 5.71, HBA 7, HBD 2, PSA 105.53, QED 0.39
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: HSOMKJKXKZFPLT-JEFDELCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 645.88, ALogP 5.34, HBA 8, HBD 2, PSA 114.76, QED 0.39
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZCSVUFHAYKXCBP-AVCFJVEISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 662.86, ALogP 3.6, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZCSVUFHAYKXCBP-AVCFJVEISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 662.86, ALogP 3.6, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): Cc1cc(N2CCN(CC(=O)N(C)C)CC2)nc(-c2ccncc2)n1
InChIKey: QZRZCWMRYOOKMU-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 340.43, ALogP 1.06, HBA 6, HBD 0, PSA 65.46, QED 0.83
Compound (SMILES): Cc1nc(CCNC(=O)N2CCC(Cc3cnn(C)c3)C2)cs1
InChIKey: OWYARXZHBLGUPB-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.46, ALogP 2, HBA 5, HBD 1, PSA 63.05, QED 0.91
Compound (SMILES): CSCCC(=O)N1CCCC1c1ccsc1
InChIKey: SPZPLZWKKSDNBS-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 255.41, ALogP 3.16, HBA 3, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): CCc1cnc(CN(C)C2CCN(CCc3ccccn3)C2)o1
InChIKey: WBPJVEPFTFBDQF-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 314.43, ALogP 2.38, HBA 5, HBD 0, PSA 45.4, QED 0.79
Compound (SMILES): CN(C)C(C)(C)CNC(=O)C(C)(C)c1ccccc1F
InChIKey: KBRALKPWQGDLGR-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 280.39, ALogP 2.56, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): COc1ccc(CNC(=O)C2(C#N)CCCC2)cc1
InChIKey: ZKRXNEJGWQNTEB-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 258.32, ALogP 2.4, HBA 3, HBD 1, PSA 62.12, QED 0.9
Compound (SMILES): CCOc1ncccc1NC(=O)c1cc2c(s1)CCC2
InChIKey: DXNMKCNEFPQOJK-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 288.37, ALogP 3.28, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): O=C(Nc1cccc(CN2CCOC2=O)c1)N1CCSCC1
InChIKey: RRBBIKXZRJLRSC-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 321.4, ALogP 2.22, HBA 4, HBD 1, PSA 61.88, QED 0.93
Compound (SMILES): CC(C)NC(=O)c1nnn(-c2cccc(C(F)(F)F)c2)c1C1CC1
InChIKey: JLNGTMPEPOAVBZ-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 338.33, ALogP 3.3, HBA 4, HBD 1, PSA 59.81, QED 0.93
Compound (SMILES): CC(C)CN1CCC(NC(=O)c2ccc(F)cc2I)CC1
InChIKey: CDAGKQWQOVUSIF-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.27, ALogP 3.28, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CCCN(CC(=O)NC)C(=O)c1ccc(-c2ccsc2)nc1C
InChIKey: COZSXKIUQDOWTB-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 331.44, ALogP 2.72, HBA 4, HBD 1, PSA 62.3, QED 0.89
Compound (SMILES): N#Cc1c(F)cccc1N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: KRGAWWAPVLLMLW-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 351.43, ALogP 2.27, HBA 5, HBD 0, PSA 64.41, QED 0.85
Compound (SMILES): CC(NC(=O)CCCOc1ccccc1Cl)c1ccncc1
InChIKey: ACLTXAJAJJMHCX-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 318.8, ALogP 3.77, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CC(C1CC1)N(C)C(=O)c1cnc(-c2ccc3c(c2)OCO3)s1
InChIKey: VOARNNSVAHEQGC-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 13739.01 nM (pChEMBL 4.860000133514404)
Descriptors: MW 330.41, ALogP 3.41, HBA 5, HBD 0, PSA 51.66, QED 0.86
Compound (SMILES): CSCC(CCO)NC(=O)Nc1cc(Br)ccc1C
InChIKey: SALKCAWXRKYMFI-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 347.28, ALogP 2.99, HBA 3, HBD 3, PSA 61.36, QED 0.74
Compound (SMILES): O=C(NCC(O)c1ccccc1Cl)c1cccc(-n2cnnn2)c1
InChIKey: ZNLXUCBAIZJKJT-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 343.77, ALogP 1.78, HBA 6, HBD 2, PSA 92.93, QED 0.74
Compound (SMILES): Cn1ccc(NC(=O)Cc2cccc(F)c2)n1
InChIKey: AJWHPQJUCIMCTC-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 233.25, ALogP 1.74, HBA 3, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): Cc1cc(C)n(CC2CN(Cc3cccc(C(N)=O)c3)CCO2)n1
InChIKey: XSJDWWBNZYYENN-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 328.42, ALogP 1.5, HBA 5, HBD 1, PSA 73.38, QED 0.9
Compound (SMILES): O=C(CC1CN(Cc2ccccc2)CCO1)Nc1ccccc1F
InChIKey: DNTRDUCNPGXDFB-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 12574.29 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.39, ALogP 3.06, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CC(C)C(NC(=O)NCC1(CO)CC1)c1nnc2n1CCC2
InChIKey: BCTZHUXMQDVLSS-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 307.4, ALogP 0.99, HBA 5, HBD 3, PSA 92.07, QED 0.73
Compound (SMILES): Cc1cc(CNC(=O)N2CCN(c3nc(C)c(C)s3)CC2)no1
InChIKey: ZMAWPUGTSIUQBD-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.43, ALogP 2.09, HBA 6, HBD 1, PSA 74.5, QED 0.93
Compound (SMILES): CNc1cc(N2CCCC2CNCc2ccc(Cl)o2)ncn1
InChIKey: YCCZSRNZTUOYGR-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 321.81, ALogP 2.52, HBA 6, HBD 2, PSA 66.22, QED 0.85
Compound (SMILES): CO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)CC1=CCCCC1
InChIKey: YLOFVNDMJCMQJK-OFQRWUPVSA-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 279.38, ALogP 2.28, HBA 3, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): O=C(NCC1CC1)c1cc2c(s1)CCN2c1ncccn1
InChIKey: QEAVKRHNHBRUMG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 62950.62 nM (pChEMBL 4.199999809265137)
Descriptors: MW 300.39, ALogP 2.37, HBA 5, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CCn1nnc2c1C(COC)CN(Cc1ccco1)C2
InChIKey: KTVFNXQBKQDVAB-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 276.34, ALogP 1.64, HBA 6, HBD 0, PSA 56.32, QED 0.83
Compound (SMILES): CCOCC1CN(C(=O)c2cccs2)Cc2cnn(CC3CC3)c21
InChIKey: NBJYRMWBYJPXCM-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 345.47, ALogP 3.13, HBA 5, HBD 0, PSA 47.36, QED 0.81
Compound (SMILES): Cn1nccc1-c1ncc(-c2cc(C(=O)O)n(CC3CC3)c2)cn1
InChIKey: LPOJXNDPTPGDTG-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 2.45, HBA 6, HBD 1, PSA 85.83, QED 0.78
Compound (SMILES): CN(C)CCN1CCO[C@@H]2CCN(C(=O)c3cccn3C)CC[C@H]21
InChIKey: WYJPTRDPSKQYFC-NVXWUHKLSA-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 334.46, ALogP 0.89, HBA 5, HBD 0, PSA 40.95, QED 0.82
Compound (SMILES): CC(=O)N1CCO[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)CC[C@@H]2C1
InChIKey: UMDRILMJTBATJM-NVXWUHKLSA-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 352.46, ALogP 1.25, HBA 4, HBD 0, PSA 66.92, QED 0.8
Compound (SMILES): Cn1cc(-c2ncc3c(c2C(=O)O)CCN(CC2CCOC2)C3)cn1
InChIKey: ROKUHJXUEVEMPL-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 342.4, ALogP 1.57, HBA 6, HBD 1, PSA 80.48, QED 0.91
Compound (SMILES): Cn1cnc(-c2nc(C(=O)NC3CC3)c3ccccn23)c1
InChIKey: FFDUJHCFVUYWQJ-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 = 73213.45 nM (pChEMBL 4.130000114440918)
Descriptors: MW 281.32, ALogP 1.63, HBA 5, HBD 1, PSA 64.22, QED 0.79
Compound (SMILES): Cn1cnc(-c2nc(C(=O)NCCN3CCOCC3)c3ccccn23)c1
InChIKey: SEHHXPUDHHNWQP-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 = 15626.33 nM (pChEMBL 4.809999942779541)
Descriptors: MW 354.41, ALogP 0.8, HBA 7, HBD 1, PSA 76.69, QED 0.73
Compound (SMILES): CC1=N[C@@]2(CC[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)C(=O)N1CC(C)C
InChIKey: YKAAVXLWYVGUAE-VNHYZAJKSA-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 > 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 327.45, ALogP 0.94, HBA 4, HBD 0, PSA 70.05, QED 0.77
Compound (SMILES): CN(C)CC(=O)N1Cc2nc(C(=O)NCc3ccccc3)oc2C1
InChIKey: MNKXYAYCTNOJHJ-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 328.37, ALogP 1.01, HBA 5, HBD 1, PSA 78.68, QED 0.89
Compound (SMILES): O=C(NCC1CC1)[C@H]1C[C@@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@H]1O2
InChIKey: YPJCGDFTMYTHBG-IXDOHACOSA-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 364.47, ALogP 1.13, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): NC(=O)N1CCC2(CC1)CN(c1ccsc1)C(=O)CO2
InChIKey: QSNKYACCRQWLMN-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 295.36, ALogP 1.02, HBA 4, HBD 1, PSA 75.87, QED 0.84
Compound (SMILES): Cc1cnc(N2CCn3cc(CNC(=O)CC4CC4)nc3C2)nc1
InChIKey: SRMRVSLEMMYICP-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 326.4, ALogP 1.42, HBA 6, HBD 1, PSA 75.94, QED 0.9
Compound (SMILES): COCCC(=O)N1CC2(CCN(Cc3ccoc3)C2)C1
InChIKey: IGPQOMQAKWBBNI-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 278.35, ALogP 1.35, HBA 4, HBD 0, PSA 45.92, QED 0.82
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)CN(c1cncnc1)C(=O)CO2
InChIKey: KSTPRMIQQSZNDR-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 355.4, ALogP 0.85, HBA 6, HBD 0, PSA 80.56, QED 0.8
Compound (SMILES): CN(Cc1ccccn1)C1COC2(CCN(Cc3cccnc3)CC2)C1
InChIKey: WLWGRUJLCQGPOD-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.48, ALogP 2.73, HBA 5, HBD 0, PSA 41.49, QED 0.83
Compound (SMILES): COc1ccccc1CN1CCC2(CC1)CC(Oc1ccccn1)CO2
InChIKey: BQOWMKGDRQKYDX-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.45, ALogP 3.29, HBA 5, HBD 0, PSA 43.82, QED 0.82
Compound (SMILES): Cc1nc(NCC2CC2)nc2c1COCC21CCN(C)C1
InChIKey: NSOZOWPWPDCKQC-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.4, ALogP 1.71, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): Cc1cc(N2CCN(CC(=O)N(C)C)CC2)nc(-c2ccncc2)n1
InChIKey: QZRZCWMRYOOKMU-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 340.43, ALogP 1.06, HBA 6, HBD 0, PSA 65.46, QED 0.83
Compound (SMILES): CC(C1CC1)N(C)C(=O)c1cnc(-c2ccc3c(c2)OCO3)s1
InChIKey: VOARNNSVAHEQGC-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 13061.67 nM (pChEMBL 4.880000114440918)
Descriptors: MW 330.41, ALogP 3.41, HBA 5, HBD 0, PSA 51.66, QED 0.86
Compound (SMILES): O=C(CC1CN(Cc2ccccc2)CCO1)Nc1ccccc1F
InChIKey: DNTRDUCNPGXDFB-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 13627.88 nM (pChEMBL 4.869999885559082)
Descriptors: MW 328.39, ALogP 3.06, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(NCC1CC1)c1cc2c(s1)CCN2c1ncccn1
InChIKey: QEAVKRHNHBRUMG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 53991.62 nM (pChEMBL 4.269999980926514)
Descriptors: MW 300.39, ALogP 2.37, HBA 5, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): Cn1cnc(-c2nc(C(=O)NC3CC3)c3ccccn23)c1
InChIKey: FFDUJHCFVUYWQJ-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 = 16087.67 nM (pChEMBL 4.789999961853027)
Descriptors: MW 281.32, ALogP 1.63, HBA 5, HBD 1, PSA 64.22, QED 0.79
Compound (SMILES): Cn1cnc(-c2nc(C(=O)NCCN3CCOCC3)c3ccccn23)c1
InChIKey: SEHHXPUDHHNWQP-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 = 34098.56 nM (pChEMBL 4.46999979019165)
Descriptors: MW 354.41, ALogP 0.8, HBA 7, HBD 1, PSA 76.69, QED 0.73
Compound (SMILES): CC1=N[C@@]2(CC[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)C(=O)N1CC(C)C
InChIKey: YKAAVXLWYVGUAE-VNHYZAJKSA-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 327.45, ALogP 0.94, HBA 4, HBD 0, PSA 70.05, QED 0.77
Compound (SMILES): Nc1ncn(Cc2ccccc2Cl)c2ncnc1-2
InChIKey: NBDNHXTXPJPKDM-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human LMPTP-A using OMFP or pNPP as substrate by fluorescence assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 259.7, ALogP 2.06, HBA 5, HBD 1, PSA 69.62, QED 0.76
Compound (SMILES): Nc1ncn(Cc2ccc(Cl)cc2Cl)c2ncnc1-2
InChIKey: RPYYFWGOHHYUHZ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human LMPTP-A using OMFP or pNPP as substrate by fluorescence assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 294.14, ALogP 2.72, HBA 5, HBD 1, PSA 69.62, QED 0.79
Compound (SMILES): CC(C)NCC(O)COc1ccc2[nH]cnc2c1
InChIKey: OGDPAKNSPMBCOT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Competitive antagonist activity at beta-1 adrenergic receptor in guinea pig assessed as inhibition of isoproterenol-induced atrial beat rate
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 249.31, ALogP 1.3, HBA 4, HBD 3, PSA 70.17, QED 0.72
Compound (SMILES): CC(C)NCC(O)COc1cccc2[nH]cnc12
InChIKey: QNMDRPAWNOJQTC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Competitive antagonist activity at beta-1 adrenergic receptor in guinea pig assessed as inhibition of isoproterenol-induced atrial beat rate
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 249.31, ALogP 1.3, HBA 4, HBD 3, PSA 70.17, QED 0.72