lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCNC(=O)C2(c3ccccc3)CCN(C)CC2)cc1
InChIKey: YSGQXZGDFDFWGM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.02, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1ccc(CCC(=O)OCC2(c3ccccc3)CCN(C)CC2)cc1OC
InChIKey: YXGVPWUJZGXZLR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 397.52, ALogP 3.84, HBA 5, HBD 0, PSA 48, QED 0.63
Compound (SMILES): COc1ccc(CCC(=O)OCC2(c3ccccc3)CCN(C)CC2)cc1
InChIKey: MOXAZUHAPUILEZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 367.49, ALogP 3.83, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): COc1ccc(CCC(=O)NCC2(c3ccccc3)CCN(C)CC2)cc1OC
InChIKey: GXZBAYCWADAORP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.53, ALogP 3.42, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): COc1ccc(CCC(=O)NCC2(c3ccccc3)CCN(C)CC2)cc1
InChIKey: SFGNFMORMGLQMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 366.51, ALogP 3.41, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): COc1ccc(CCNC(=O)OCC2(c3ccccc3)CCN(C)CC2)cc1OC
InChIKey: IIMVXAUGGZVGEA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 412.53, ALogP 3.64, HBA 5, HBD 1, PSA 60.03, QED 0.72
Compound (SMILES): COc1ccc(CCOC(=O)NCC2(c3ccccc3)CCN(C)CC2)cc1
InChIKey: IHSFSTYDYRRQHL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 382.5, ALogP 3.63, HBA 4, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)NCC2(c3ccccc3)CCN(C)CC2)cc1OC
InChIKey: CWMNPHKHIXRHRR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.55, ALogP 3.21, HBA 4, HBD 2, PSA 62.83, QED 0.7
Compound (SMILES): COc1ccc(CCNC(=O)NCC2(c3ccccc3)CCN(C)CC2)cc1
InChIKey: LLZBHPGNKFIHAD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 381.52, ALogP 3.2, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): COc1cn(-c2ccc(N3CCOC3=O)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
InChIKey: OGYUWIMZDXHPEF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 expressed in COS-7 cells using [3H]cGMP as substrate assessed as substrate hydrolysis after 60 mins by scintillation proximity assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 447.43, ALogP 3.19, HBA 8, HBD 0, PSA 91.48, QED 0.47
Compound (SMILES): COc1cn(-c2ccc(N3CCCC3=O)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
InChIKey: OFVFNTBDENFPGH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 expressed in COS-7 cells using [3H]cGMP as substrate assessed as substrate hydrolysis after 60 mins by scintillation proximity assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 445.45, ALogP 3.36, HBA 7, HBD 0, PSA 82.25, QED 0.47
Compound (SMILES): COc1cn(-c2ccc(N3CCCC3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
InChIKey: JMJCLBKZPINABC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 expressed in COS-7 cells using [3H]cGMP as substrate assessed as substrate hydrolysis after 60 mins by scintillation proximity assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 431.47, ALogP 3.83, HBA 7, HBD 0, PSA 65.18, QED 0.48
Compound (SMILES): S=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1SSc1ccccc1NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIKey: ANVMXHYYVCFGAU-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 656.54, ALogP 10.72, HBA 4, HBD 4, PSA 48.12, QED 0.12
Compound (SMILES): S=C(Nc1ccccc1Cl)Nc1ccccc1SSc1ccccc1NC(=S)Nc1ccccc1Cl
InChIKey: GGHTYEVDAXNTJE-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 587.65, ALogP 9.41, HBA 4, HBD 4, PSA 48.12, QED 0.13
Compound (SMILES): Fc1ccccc1NC(=S)Nc1ccccc1SSc1ccccc1NC(=S)Nc1ccccc1F
InChIKey: NIQFFLOUBJHUDT-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 554.74, ALogP 8.38, HBA 4, HBD 4, PSA 48.12, QED 0.13
Compound (SMILES): COc1ccccc1NC(=S)Nc1ccccc1SSc1ccccc1NC(=S)Nc1ccccc1OC
InChIKey: IMDAJBBEGQUGJX-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 578.81, ALogP 8.12, HBA 6, HBD 4, PSA 66.58, QED 0.12
Compound (SMILES): S=C(Nc1ccccc1Br)Nc1ccccc1SSc1ccccc1NC(=S)Nc1ccccc1Br
InChIKey: NACYRCNWZKMJEI-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol method
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 676.55, ALogP 9.63, HBA 4, HBD 4, PSA 48.12, QED 0.11
Compound (SMILES): Cc1ccccc1NC(=S)Nc1ccccc1SSc1ccccc1NC(=S)Nc1ccccc1C
InChIKey: QHSGDFJCMUJGMF-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 546.81, ALogP 8.72, HBA 4, HBD 4, PSA 48.12, QED 0.14
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)Nc1ccccc1SSc1ccccc1NC(=S)Nc1ccc(Cl)cc1
InChIKey: GNLNPWONIBXOAE-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 587.65, ALogP 9.41, HBA 4, HBD 4, PSA 48.12, QED 0.13
Compound (SMILES): S=C(Nc1ccccc1SSc1ccccc1NC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: XIKMFMQXUPARAQ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol method
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 635.01, ALogP 9, HBA 4, HBD 4, PSA 48.12, QED 0.18
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccccc1SSc1ccccc1NC(=S)Nc1ccccc1
InChIKey: PPLJDSQQFFEMBY-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol method
Measurement: IC50 = 15140 nM (pChEMBL 4.820000171661377)
Descriptors: MW 518.76, ALogP 8.1, HBA 4, HBD 4, PSA 48.12, QED 0.14
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@H](CCO)CCCCCC)CC[C@@H]23)C[C@H]1O
InChIKey: JUQILRKVRIIJNO-FJOOTJEJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1alpha,25-dihydroxyvitamin D3 from recombinant human VDR LBD expressed in Escherichia coli BL21 (DE3) pLysS after 16 hrs
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 458.73, ALogP 6.73, HBA 3, HBD 3, PSA 60.69, QED 0.25
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1F)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: YTJXXDVLDUKYHV-LJAQVGFWSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi Y CYP51A expressed in Escherichia coli
Measurement: Kd = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 547.57, ALogP 6.72, HBA 6, HBD 1, PSA 85.84, QED 0.23
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as conversion of N-formylkynurenine to kynurenine incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O=C(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: HSQQWDUUFGXQKN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 280.37, ALogP 3.99, HBA 3, HBD 0, PSA 34.89, QED 0.85
Compound (SMILES): O=C(O)C1CC1C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZBRKMOHDGFGXLN-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 259.09, ALogP 2.9, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): CCS(=O)(=O)c1ccc(C(=O)C[C@H](N)C(=O)O)cc1
InChIKey: JLNPBBSGBIACRH-JTQLQIEISA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64602
Assay: Inhibition of rat KAT-2
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 285.32, ALogP 0.46, HBA 5, HBD 2, PSA 114.53, QED 0.73
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(-c3ccc4c5c3CCC(=O)N5CC4)c2)S1
InChIKey: CGUAICJZQHKUOC-BOPFTXTBSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64602
Assay: Inhibition of rat KAT-2
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 376.44, ALogP 3.51, HBA 4, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): CC(C)Oc1ccc(CN2CCNCC2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIKey: XGKULGPEBBYKCA-UHFFFAOYSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 645.2, ALogP 3.95, HBA 9, HBD 1, PSA 92.17, QED 0.28
Compound (SMILES): CC(C)Oc1ccc(C=O)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIKey: NMXCZPFSJOMPKM-UHFFFAOYSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 575.07, ALogP 4.36, HBA 8, HBD 0, PSA 93.97, QED 0.27
Compound (SMILES): CC(=O)c1ccc(OC(C)C)c(-n2c(CN3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc3ccccc3c2=O)c1
InChIKey: ATCMKDQGMKHRFI-UHFFFAOYSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 589.09, ALogP 4.75, HBA 8, HBD 0, PSA 93.97, QED 0.26
Compound (SMILES): CC(C)Oc1ccc(C(=O)CF)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIKey: VQCANMVYTKWJNM-UHFFFAOYSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 607.08, ALogP 4.7, HBA 8, HBD 0, PSA 93.97, QED 0.24
Compound (SMILES): CC(C)Oc1ccc(C(=O)C(F)(F)F)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIKey: MENVOHZNOFFHEG-UHFFFAOYSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 643.06, ALogP 5.29, HBA 8, HBD 0, PSA 93.97, QED 0.23
Compound (SMILES): CC(C)Oc1ccc(C(=O)CN2CCOCC2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIKey: MSKOGRDYDARNDW-UHFFFAOYSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 674.2, ALogP 4.06, HBA 10, HBD 0, PSA 106.44, QED 0.22
Compound (SMILES): CC(C)Oc1ccc(C(=O)CN2CCN(C)CC2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIKey: BKXVJIGHOPYEME-UHFFFAOYSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 687.24, ALogP 3.98, HBA 10, HBD 0, PSA 100.45, QED 0.22
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cccc(O)c4)s3)c2)c1
InChIKey: RMRIFXKPKUCHRY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 449.55, ALogP 5.46, HBA 5, HBD 2, PSA 83.47, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cccc(O)c4)s3)c2)c(F)c1
InChIKey: LKWTVUPGQRNWSI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 483.54, ALogP 5.3, HBA 6, HBD 2, PSA 92.7, QED 0.35
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3ccc(O)cc3F)c2)s1
InChIKey: JQKHUWKLJDGCED-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 469.52, ALogP 5, HBA 6, HBD 3, PSA 103.7, QED 0.35
Compound (SMILES): Nc1cccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c1
InChIKey: AALHZGMCQSLBNY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 331.34, ALogP 4.21, HBA 4, HBD 2, PSA 63.32, QED 0.56
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)c2)s1)c1c(F)ccc(O)c1F
InChIKey: FUEBVUVFPJRPIE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 634.4, ALogP 7.09, HBA 6, HBD 2, PSA 92.7, QED 0.17
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)c2)s1)c1c(F)ccc(O)c1F
InChIKey: VPUOBTGZCXRQOY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 555.5, ALogP 6.33, HBA 6, HBD 2, PSA 92.7, QED 0.21
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2)s1)c1c(F)ccc(O)c1F
InChIKey: XPRMXEDUCYZGTN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 539.5, ALogP 6.45, HBA 5, HBD 2, PSA 83.47, QED 0.22
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccnc3)c2)s1)c1c(F)ccc(O)c1F
InChIKey: NSJGLJWRPZGJSH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.49, ALogP 4.83, HBA 6, HBD 2, PSA 96.36, QED 0.39
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4c(F)ccc(O)c4F)s3)c2)c1
InChIKey: BPWHZPFCTAZPMO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 475.5, ALogP 4.16, HBA 7, HBD 2, PSA 101.29, QED 0.41
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)C3CC3)c2)s1)c1c(F)ccc(O)c1F
InChIKey: NHHPAMOIGPIXHF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.47, ALogP 4.53, HBA 5, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): Cc1cc(NS(=O)(=O)C2CC2)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c1
InChIKey: ARYRCGSUJZWHTF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.5, ALogP 4.84, HBA 5, HBD 2, PSA 83.47, QED 0.53
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(N(C)S(=O)(=O)C2CC2)c1
InChIKey: HXDPJZZZCAYSRL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.53, ALogP 4.87, HBA 5, HBD 1, PSA 74.68, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cccc(O)c4)s3)c2)cc1
InChIKey: GHXNWHQYKCCLKS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 449.55, ALogP 5.46, HBA 5, HBD 2, PSA 83.47, QED 0.38
Compound (SMILES): O=C(c1ccc(C(F)(F)F)c(O)c1)c1ccc(-c2cccc(O)c2)s1
InChIKey: QCTTVUYBDMLEGI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 364.34, ALogP 5.08, HBA 4, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): O=C(c1cccc(O)c1)c1cc2ccc(O)cc2s1
InChIKey: USJHFRXDQKZINZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 270.31, ALogP 3.54, HBA 4, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): CC1(OC(=O)N2CC3COCC(C2)C3Oc2cc(Nc3ccc(C#N)cc3Cl)ncn2)CC1
InChIKey: JLJVLLNZCMNSLJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 469.93, ALogP 3.76, HBA 8, HBD 1, PSA 109.6, QED 0.7
Compound (SMILES): COc1c(Nc2ccc(C#N)cc2F)ncnc1OC1C2COCC1CN(C(=O)OC1(C)CC1)C2
InChIKey: DLTGSAWGCDANNP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 483.5, ALogP 3.25, HBA 9, HBD 1, PSA 118.83, QED 0.66
Compound (SMILES): Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1CC2COCC(C1)N2S(=O)(=O)C1CC1
InChIKey: JWHKXNLBDHGTSF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 489.99, ALogP 3.16, HBA 8, HBD 1, PSA 117.44, QED 0.66
Compound (SMILES): Cn1c2c(c(=O)c3ccc(Cl)cc31)-c1ccccc1C2=O
InChIKey: KYLVMDJXJPCWJF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) by radiometric analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 88500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 295.73, ALogP 3.4, HBA 3, HBD 0, PSA 39.07, QED 0.5
Compound (SMILES): Cn1c2c(c(=O)c3ccccc31)-c1ccccc1C2=O
InChIKey: OBNFYWGSQNSOJI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) by radiometric analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 261.28, ALogP 2.75, HBA 3, HBD 0, PSA 39.07, QED 0.49
Compound (SMILES): Cc1cccc2c1C(=O)c1c-2c(=O)c2ccccc2n1C
InChIKey: BJSLIJFRTVUWHS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) by radiometric analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 73300 nM (pChEMBL 4.130000114440918)
Descriptors: MW 275.31, ALogP 3.06, HBA 3, HBD 0, PSA 39.07, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)C(=O)c1c-2c(=O)c2ccccc2n1C
InChIKey: WGOYYVMNVHOKID-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) by radiometric analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 275.31, ALogP 3.06, HBA 3, HBD 0, PSA 39.07, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C(=O)c1c-2c(=O)c2ccccc2n1C
InChIKey: ZTBYTLSPIBDFPZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) by radiometric analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 291.31, ALogP 2.76, HBA 4, HBD 0, PSA 48.3, QED 0.54
Compound (SMILES): COc1ccc2c(c1)-c1c(n(C)c3ccccc3c1=O)C2=O
InChIKey: PRKVTKMWQGQIBO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) by radiometric analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 291.31, ALogP 2.76, HBA 4, HBD 0, PSA 48.3, QED 0.54
Compound (SMILES): O=C1c2ccccc2-c2c1n(Cc1ccccc1)c1ccccc1c2=O
InChIKey: KQSDCHWZPMZBPP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) by radiometric analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 337.38, ALogP 4.26, HBA 3, HBD 0, PSA 39.07, QED 0.48
Compound (SMILES): CCOC(=O)n1c2c(c(=O)c3ccccc31)-c1ccccc1C2=O
InChIKey: HGQXLJWBBLNDTN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) by radiometric analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 319.32, ALogP 3.22, HBA 5, HBD 0, PSA 65.37, QED 0.54
Compound (SMILES): COc1ccc2c(c1)C(=O)c1c-2c(=O)c2ccccc2n1Cc1ccccc1
InChIKey: UYXIKIBDQDRVAZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) by radiometric analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 367.4, ALogP 4.27, HBA 4, HBD 0, PSA 48.3, QED 0.48
Compound (SMILES): O=C1c2ccccc2-c2c1oc1ccccc1c2=O
InChIKey: CXXCRLLJRGEAJV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) by radiometric analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 55800 nM (pChEMBL 4.25)
Descriptors: MW 248.24, ALogP 3, HBA 3, HBD 0, PSA 47.28, QED 0.48
Compound (SMILES): CC1=N[C@H](CC(C)C)C(=O)N(CC(=O)NCCc2ccccc2)c2cc(C(=O)OC(C)(C)C)ccc21
InChIKey: YQIWEMZJPPNVGX-XMMPIXPASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 491.63, ALogP 4.57, HBA 5, HBD 1, PSA 88.07, QED 0.55
Compound (SMILES): CC1=N[C@H](CC(C)C)C(=O)N(CC(=O)NCCc2ccccc2)c2cc(C(=O)O)ccc21
InChIKey: VKQGGQPMYHNXSL-OAQYLSRUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 435.52, ALogP 3.31, HBA 4, HBD 2, PSA 99.07, QED 0.66
Compound (SMILES): CCCCCCCCCCNC(=O)CN1C(=O)[C@@H](CC(C)C)N=C(C)c2ccc(C(=O)O)cc21
InChIKey: AFKAVEDKNJUNBD-HSZRJFAPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 471.64, ALogP 5.21, HBA 4, HBD 2, PSA 99.07, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)CN1C(=O)[C@@H](CC(C)C)N=C(C)c2ccc(C(=O)O)cc21
InChIKey: BMSGQNPEIMMEDO-GDLZYMKVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 555.8, ALogP 7.55, HBA 4, HBD 2, PSA 99.07, QED 0.16
Compound (SMILES): CCCCCCNC(=O)CN1C(=O)[C@@H](CC(C)C)N=C(C)c2ccc(C(=O)O)cc21
InChIKey: STYGMVVKIYRGTF-LJQANCHMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 415.53, ALogP 3.65, HBA 4, HBD 2, PSA 99.07, QED 0.57
Compound (SMILES): CC1=N[C@H](CC(C)C)C(=O)N(CC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c2cc(C(=O)O)ccc21
InChIKey: YEOULXRAZBWLID-XMMPIXPASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 534.61, ALogP 3.44, HBA 6, HBD 1, PSA 119.82, QED 0.58
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: DEAFEYNFQHJCBC-HOTGVXAUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.36, ALogP 1.85, HBA 3, HBD 2, PSA 86.71, QED 0.79
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(Br)cc2)C1=O
InChIKey: VUWMEVLUXGYDMI-HOTGVXAUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.26, ALogP 2.61, HBA 3, HBD 2, PSA 86.71, QED 0.71
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O
InChIKey: SQUYQSJFXLRDCP-VXKWHMMOSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.91, ALogP 4.17, HBA 3, HBD 2, PSA 86.71, QED 0.53
Compound (SMILES): Cc1cccc(-c2ccc(C[C@@H]3NC(=O)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cc2)c1
InChIKey: BTBRBTRUFSVWPF-GOTSBHOMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.49, ALogP 3.82, HBA 3, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccnc(F)c3)cc2)C1=O
InChIKey: YZWUBQSDMIHUDT-PMACEKPBSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.44, ALogP 3.05, HBA 4, HBD 2, PSA 99.6, QED 0.44
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: LWWGKOMZJLKSOB-VXKWHMMOSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.54, ALogP 2.27, HBA 5, HBD 2, PSA 112.65, QED 0.48
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: DIUQOXWAEHGFOR-UNMCSNQZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 556.98, ALogP 2.83, HBA 7, HBD 2, PSA 155.79, QED 0.23
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(Br)cc2)C1=O
InChIKey: BVQQMNVTBQDWDK-VXKWHMMOSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 556.44, ALogP 3.03, HBA 5, HBD 2, PSA 112.65, QED 0.41
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(Br)cc2)C1=O
InChIKey: SKJJNSZIXFNENI-UNMCSNQZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 635.88, ALogP 3.59, HBA 7, HBD 2, PSA 155.79, QED 0.21
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O
InChIKey: IOLZHRHPTTWVJE-NSOVKSMOSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 588.09, ALogP 4.59, HBA 5, HBD 2, PSA 112.65, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)N2C(=O)N[C@@H](Cc3ccc(-c4ccc(Cl)cc4)cc3)C2=O)cc1
InChIKey: GVVALIMVTRSBGL-VMPREFPWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 602.11, ALogP 4.89, HBA 5, HBD 2, PSA 112.65, QED 0.27
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O
InChIKey: OQKABKQHXVJGKK-XCZPVHLTSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Competitive binding affinity to Bcl-XL (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 667.53, ALogP 5.15, HBA 7, HBD 2, PSA 155.79, QED 0.13
Compound (SMILES): O=C(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O
InChIKey: LPRJNULURVOLPV-NSOVKSMOSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 633.08, ALogP 4.49, HBA 7, HBD 2, PSA 155.79, QED 0.15
Compound (SMILES): Cc1cccc(-c2ccc(C[C@@H]3NC(=O)N([C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccccc4)C3=O)cc2)c1
InChIKey: BXAYKPOBLQQKTD-VMPREFPWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 567.67, ALogP 4.24, HBA 5, HBD 2, PSA 112.65, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)N2C(=O)N[C@@H](Cc3ccc(-c4cccc(C)c4)cc3)C2=O)cc1
InChIKey: NQCKTLVJCZRTNE-KYJUHHDHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 581.69, ALogP 4.55, HBA 5, HBD 2, PSA 112.65, QED 0.28
Compound (SMILES): Cc1cccc(-c2ccc(C[C@@H]3NC(=O)N([C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)C3=O)cc2)c1
InChIKey: RKJXISLZPZCUCS-YTMVLYRLSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 647.11, ALogP 4.8, HBA 7, HBD 2, PSA 155.79, QED 0.14
Compound (SMILES): O=Cc1ccc(-c2ccc(C[C@@H]3NC(=O)N([C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)C3=O)cc2)cc1
InChIKey: PBLHMWGKXSXLDD-YTMVLYRLSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 661.09, ALogP 4.31, HBA 8, HBD 2, PSA 172.86, QED 0.1
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccnc(F)c3)cc2)C1=O
InChIKey: QPJZHZFBBQOUOE-UIOOFZCWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 572.62, ALogP 3.47, HBA 6, HBD 2, PSA 125.54, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)N2C(=O)N[C@@H](Cc3ccc(-c4ccnc(F)c4)cc3)C2=O)cc1
InChIKey: JJBRQVPBSDCQNA-SVBPBHIXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.65, ALogP 3.78, HBA 6, HBD 2, PSA 125.54, QED 0.23
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccnc(F)c3)cc2)C1=O
InChIKey: FCIAMMZHYOCZKT-AHWVRZQESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 652.06, ALogP 4.03, HBA 8, HBD 2, PSA 168.68, QED 0.11
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O)C(C)C
InChIKey: XUDJTPJKGXXTLA-QKDODKLFSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 562.07, ALogP 4.4, HBA 5, HBD 2, PSA 104.81, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O)C(=O)O
InChIKey: AQQUMMNGCRULGJ-GSDHBNRESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 548.04, ALogP 4.31, HBA 4, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): CC(=O)Oc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)N[C@@H](Cc3ccc(-c4ccc(Cl)cc4)cc3)C2=O)cc1
InChIKey: ALQLAOSAWHTBCR-KYJUHHDHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 582.06, ALogP 5.65, HBA 5, HBD 2, PSA 104.81, QED 0.15
Compound (SMILES): C=CCN1CCN(CC(=O)c2ccc(OC(C)C)c(-n3c(CN4CCN(C(=O)COc5ccc(Cl)cc5)CC4)nc4ccccc4c3=O)c2)CC1
InChIKey: JNIITVQKJKBOEB-UHFFFAOYSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 713.28, ALogP 4.54, HBA 10, HBD 0, PSA 100.45, QED 0.15
Compound (SMILES): COc1ccc(CN2CCN(CC(=O)c3ccc(OC(C)C)c(-n4c(CN5CCN(C(=O)COc6ccc(Cl)cc6)CC5)nc5ccccc5c4=O)c3)CC2)cc1
InChIKey: VJIFJRFEVYRTPP-UHFFFAOYSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 793.36, ALogP 5.56, HBA 11, HBD 0, PSA 109.68, QED 0.13
Compound (SMILES): CC(C)Oc1ccc(C(=O)CN2CCNCC2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIKey: SUHOCBLEGVWMJZ-UHFFFAOYSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 673.21, ALogP 3.64, HBA 10, HBD 1, PSA 109.24, QED 0.24
Compound (SMILES): CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIKey: PSPXJPWGVFNGQI-UHFFFAOYSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 655.16, ALogP 4.63, HBA 10, HBD 0, PSA 111.79, QED 0.19
Compound (SMILES): O=C1NCCc2ccc(F)cc21
InChIKey: YEFGFHFWYZFNDW-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP-10 L926G mutant (unknown origin) mediated ADP-ribosylation of SRPK2 by fluorescence analysis using 3 uM SRPK2 as a substrate
Measurement: IC50 = 72700 nM (pChEMBL 4.139999866485596)
Descriptors: MW 165.17, ALogP 1.11, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): O=C1NCCc2ccc(Br)cc21
InChIKey: DRDDOAWCDDBYHZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP-10 L926G mutant (unknown origin) mediated ADP-ribosylation of SRPK2 by fluorescence analysis using 3 uM SRPK2 as a substrate
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 226.07, ALogP 1.74, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)C(=O)NCC2
InChIKey: WVWNQPALSDVRTJ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP-10 (unknown origin) mediated ADP-ribosylation of SRPK2 by fluorescence analysis using 3 uM SRPK2 as a substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 161.2, ALogP 1.28, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): O=C1NCCc2ccc(C(F)(F)F)cc21
InChIKey: PWZSJDNHPNHZMD-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP-10 L926G mutant (unknown origin) mediated ADP-ribosylation of SRPK2 by fluorescence analysis using 3 uM SRPK2 as a substrate
Measurement: IC50 = 65500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 215.17, ALogP 1.99, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): O=C1NCCc2ccc(O)cc21
InChIKey: CZORCICKCUXXCZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP-10 L926G mutant (unknown origin) mediated ADP-ribosylation of SRPK2 by fluorescence analysis using 3 uM SRPK2 as a substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.18, ALogP 0.68, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(=O)NCC2
InChIKey: QBEYUVIGABSXEU-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP-10 (unknown origin) mediated ADP-ribosylation of SRPK2 by fluorescence analysis using 3 uM SRPK2 as a substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 177.2, ALogP 0.98, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O
InChIKey: DEYSFEQWDNFNBI-AXYLIBAESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of proteasome beta-5 (unknown origin)
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 552.76, ALogP 4.11, HBA 4, HBD 4, PSA 116.4, QED 0.21