lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Biochemical Assay: The assay is based on the use of a probe of formula (IP) that binds to the NAD binding pocket and takes advantage of the significant change in the polarization signal observed upon binding of the probe to PARP-1, -2 and -3.The probe of formula (IP) was tested for its ability to bind FL PARP-1, -2 and -3 in a titration experiment. The assay performances were then evaluated (ZÃ¢ factor) as well as the displacement of the probe by its scaffold and known commercially available PARP inhibitors. In all of the experiments, the polarization signal was measured using a Saphire2 plate reader (Tecan). Data analysis was performed using Dynafit software. In particular, titration data were fitted to the following equilibria: Enzyme+probe <==> Complex Enzyme-probe, while displacement data were fitted to the following equilibria: Enzyme+probe <==> Complex Enzyme-probe, Enzyme+Compound <==> Complex Enzyme-Compound, whereby binding of probe and compound on the enzyme are mutually exclusive.
Measurement: Kd < 10 nM (pChEMBL 8)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay.The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps ofa) providing a reaction mixture containing:the PARP protein isoform under investigation,a compound of formula (IP): wherein R10 is hydrogen or methyl, B is (CH2)nNH group, n is 2 to 6; m is 0 or 1 and X− is a counterion, and serial dilutions of the test compound;b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level. The polarization signal can be measured, e.g., by a plate reader such as the Saphire2 (Tecan).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIKey: HVLBRSNGGVLOEK-UHFFFAOYSA-L
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human NR1-1a/NR2A expressed in mouse L12-G10 cells assessed as inhibition of glutamate-induced excitotoxicity incubated for 16 hrs by LDH release assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 448.61, ALogP 5.81, HBA 2, HBD 0, PSA 17.62, QED 0.22
Compound (SMILES): C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIKey: PFKUKLVQUNQDPK-UHFFFAOYSA-L
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human NR1-1a/NR2A expressed in mouse L12-G10 cells assessed as inhibition of glutamate-induced excitotoxicity incubated for 16 hrs by LDH release assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 462.64, ALogP 6.2, HBA 2, HBD 0, PSA 17.62, QED 0.19
Compound (SMILES): C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIKey: DQGOQXAHWCYMFP-UHFFFAOYSA-L
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human NR1-1a/NR2A expressed in mouse L12-G10 cells assessed as inhibition of glutamate-induced excitotoxicity incubated for 16 hrs by LDH release assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 476.67, ALogP 6.59, HBA 2, HBD 0, PSA 17.62, QED 0.17
Compound (SMILES): C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIKey: JMXLLZKAAIMOBQ-UHFFFAOYSA-L
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human NR1-1a/NR2A expressed in mouse L12-G10 cells assessed as inhibition of glutamate-induced excitotoxicity incubated for 16 hrs by LDH release assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 490.7, ALogP 6.98, HBA 2, HBD 0, PSA 17.62, QED 0.15
Compound (SMILES): COc1ccc2c(c1)c1c[n+](C)ccc1n2CCCCCCCCCn1c2ccc(OC)cc2c2c[n+](C)ccc21.[I-].[I-]
InChIKey: RPVPAKIWTVNRFR-UHFFFAOYSA-L
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human NR1-1a/NR2A expressed in mouse L12-G10 cells assessed as inhibition of glutamate-induced excitotoxicity incubated for 16 hrs by LDH release assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 550.75, ALogP 7, HBA 4, HBD 0, PSA 36.08, QED 0.12
Compound (SMILES): CC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](CC)ccc21.[I-].[I-]
InChIKey: NCGXVXAWEHFENJ-UHFFFAOYSA-L
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human NR1-1a/NR2A expressed in mouse L12-G10 cells assessed as inhibition of glutamate-induced excitotoxicity incubated for 16 hrs by LDH release assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 518.75, ALogP 7.95, HBA 2, HBD 0, PSA 17.62, QED 0.12
Compound (SMILES): OCC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](CCO)ccc21.[I-].[I-]
InChIKey: PMUWDIDEHFRKTL-UHFFFAOYSA-L
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human NR1-1a/NR2A expressed in mouse L12-G10 cells assessed as inhibition of glutamate-induced excitotoxicity incubated for 16 hrs by LDH release assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 550.75, ALogP 5.89, HBA 4, HBD 2, PSA 58.08, QED 0.13
Compound (SMILES): CCC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](CCC)ccc21.[I-].[I-]
InChIKey: NKPZBKMTEFBLRN-UHFFFAOYSA-L
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human NR1-1a/NR2A expressed in mouse L12-G10 cells assessed as inhibition of glutamate-induced excitotoxicity incubated for 16 hrs by LDH release assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 546.8, ALogP 8.73, HBA 2, HBD 0, PSA 17.62, QED 0.1
Compound (SMILES): C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIKey: HVLBRSNGGVLOEK-UHFFFAOYSA-L
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of human NR1-1a/NR2B expressed in mouse L13-E6 cells assessed as inhibition of glutamate-induced excitotoxicity incubated for 16 hrs by LDH release assay
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 448.61, ALogP 5.81, HBA 2, HBD 0, PSA 17.62, QED 0.22
Compound (SMILES): C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIKey: PFKUKLVQUNQDPK-UHFFFAOYSA-L
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of human NR1-1a/NR2B expressed in mouse L13-E6 cells assessed as inhibition of glutamate-induced excitotoxicity incubated for 16 hrs by LDH release assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 462.64, ALogP 6.2, HBA 2, HBD 0, PSA 17.62, QED 0.19
Compound (SMILES): C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIKey: DQGOQXAHWCYMFP-UHFFFAOYSA-L
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of human NR1-1a/NR2B expressed in mouse L13-E6 cells assessed as inhibition of glutamate-induced excitotoxicity incubated for 16 hrs by LDH release assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 476.67, ALogP 6.59, HBA 2, HBD 0, PSA 17.62, QED 0.17
Compound (SMILES): C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIKey: JMXLLZKAAIMOBQ-UHFFFAOYSA-L
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of human NR1-1a/NR2B expressed in mouse L13-E6 cells assessed as inhibition of glutamate-induced excitotoxicity incubated for 16 hrs by LDH release assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 490.7, ALogP 6.98, HBA 2, HBD 0, PSA 17.62, QED 0.15
Compound (SMILES): COc1ccc2c(c1)c1c[n+](C)ccc1n2CCCCCCCCCn1c2ccc(OC)cc2c2c[n+](C)ccc21.[I-].[I-]
InChIKey: RPVPAKIWTVNRFR-UHFFFAOYSA-L
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of human NR1-1a/NR2B expressed in mouse L13-E6 cells assessed as inhibition of glutamate-induced excitotoxicity incubated for 16 hrs by LDH release assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 550.75, ALogP 7, HBA 4, HBD 0, PSA 36.08, QED 0.12
Compound (SMILES): CC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](CC)ccc21.[I-].[I-]
InChIKey: NCGXVXAWEHFENJ-UHFFFAOYSA-L
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of human NR1-1a/NR2B expressed in mouse L13-E6 cells assessed as inhibition of glutamate-induced excitotoxicity incubated for 16 hrs by LDH release assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 518.75, ALogP 7.95, HBA 2, HBD 0, PSA 17.62, QED 0.12
Compound (SMILES): OCC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](CCO)ccc21.[I-].[I-]
InChIKey: PMUWDIDEHFRKTL-UHFFFAOYSA-L
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of human NR1-1a/NR2B expressed in mouse L13-E6 cells assessed as inhibition of glutamate-induced excitotoxicity incubated for 16 hrs by LDH release assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 550.75, ALogP 5.89, HBA 4, HBD 2, PSA 58.08, QED 0.13
Compound (SMILES): CCC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](CCC)ccc21.[I-].[I-]
InChIKey: NKPZBKMTEFBLRN-UHFFFAOYSA-L
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of human NR1-1a/NR2B expressed in mouse L13-E6 cells assessed as inhibition of glutamate-induced excitotoxicity incubated for 16 hrs by LDH release assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 546.8, ALogP 8.73, HBA 2, HBD 0, PSA 17.62, QED 0.1
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CYCA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: UKBGBACORPRCGG-UHFFFAOYSA-N
Target: AMPK alpha1/alpha2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha1/2 (unknown origin)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 464.61, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(Br)cc(Br)c1OCC#CCN1CCN(CCO)CC1
InChIKey: VGTGEVMCDPTOEH-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE using hippuryl-histidyl-leucine as substrate assessed as release of hippuric acid incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 683.44, ALogP 3.56, HBA 9, HBD 2, PSA 100.57, QED 0.28
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCN(C(=O)[C@@H]6CCCN6C(=O)c6ccc7ccccc7n6)CC5)C[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: HOUNMJYTCWEHQD-WGQHWTFVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using AMMC by fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 652.88, ALogP 4.73, HBA 6, HBD 2, PSA 97.21, QED 0.47
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccccc1
InChIKey: VUJPBNGLVYQRDU-ARXPIFDKSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged pVHL (54 to 213 amino acids) (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 605.76, ALogP 3.1, HBA 7, HBD 4, PSA 140.73, QED 0.3
Compound (SMILES): CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: WKPWNIOEWRMFEX-GPRIDDLASA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged pVHL (54 to 213 amino acids) (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 631.8, ALogP 3.2, HBA 7, HBD 3, PSA 131.94, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: UDROVKLKMFNOQL-HILJTLORSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 571.68, ALogP -3.22, HBA 8, HBD 10, PSA 284.71, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(N)=O.O=C(O)C(F)(F)F
InChIKey: NPUVZKOWYVNCTH-PVKHBFJMSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 514.63, ALogP -2.47, HBA 7, HBD 9, PSA 241.62, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCCC(N)=O.O=C(O)C(F)(F)F
InChIKey: MRLMOVIVGARCLI-ZXIWBMTBSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 528.66, ALogP -2.08, HBA 7, HBD 9, PSA 241.62, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: YTWQSODCRADTMY-SPKBWDRKSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 525.7, ALogP -0.01, HBA 6, HBD 8, PSA 198.53, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1CCCCC1.Cl
InChIKey: PYYUFPZRCPOZAZ-GTLVUJQOSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 575.75, ALogP 2.26, HBA 7, HBD 6, PSA 171.88, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1CCCCC1.Cl
InChIKey: YXVYQRJRCAJVRN-RCWRDMIKSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 589.78, ALogP 2.65, HBA 7, HBD 6, PSA 171.88, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: UHNRQZBFZCHMHS-GTLVUJQOSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 617.79, ALogP 1.78, HBA 7, HBD 8, PSA 207.76, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: RZTWMPKBUOQWHM-RCWRDMIKSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 631.82, ALogP 2.17, HBA 7, HBD 8, PSA 207.76, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1CCCCC1
InChIKey: OGEMGNVLYSBVOQ-OVOJMXFRSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 622.81, ALogP 4.15, HBA 6, HBD 5, PSA 145.86, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: GZKFXZGINSYOLG-QVROWXSHSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 603.76, ALogP 1.39, HBA 7, HBD 8, PSA 207.76, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: DQDRKAYWDPTLKG-DSLJIFOBSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 617.79, ALogP 1.78, HBA 7, HBD 8, PSA 207.76, QED 0.07
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: PGBNPYULBTZRII-RTVSENNESA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 651.81, ALogP 1.98, HBA 7, HBD 8, PSA 207.76, QED 0.07
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: LLMGUXHGJJSFCY-RTVSENNESA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 657.86, ALogP 2.7, HBA 7, HBD 8, PSA 207.76, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: RPJGWBLOAPLIMI-INIVJQHFSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 645.85, ALogP 2.42, HBA 7, HBD 8, PSA 207.76, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: HEXIITDLYRYDPX-VWGURWHUSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 659.87, ALogP 2.81, HBA 7, HBD 8, PSA 207.76, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: OVBZEAZTASPDHB-MROKUPSKSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 659.87, ALogP 2.81, HBA 7, HBD 8, PSA 207.76, QED 0.06
Compound (SMILES): COc1cc(CNCc2ccncc2)ccc1OCc1ccc(Cl)cc1
InChIKey: WQKKJLNOWMZBOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1 immunoprecipitated from human HeLa cells using casein substrate after 12 to 26 hrs by autoradiography
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 368.86, ALogP 4.61, HBA 4, HBD 1, PSA 43.38, QED 0.63
Compound (SMILES): Clc1ccc(COc2ccc(CNCc3ccncc3)cc2)cc1
InChIKey: BWZOAUPGLKFBLX-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.84, ALogP 4.6, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): CN(C)C(CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BGPAHUNSGVWHIG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 595.1, ALogP 6.65, HBA 8, HBD 1, PSA 97.56, QED 0.19
Compound (SMILES): CS(=O)(=O)CC(N)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: RENFOOCUNGUUHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 567.04, ALogP 6.05, HBA 8, HBD 2, PSA 120.34, QED 0.22
Compound (SMILES): CNC(CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: UIKHYQLSZPHCKO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 581.07, ALogP 6.31, HBA 8, HBD 2, PSA 106.35, QED 0.2
Compound (SMILES): CCNC(CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: DFGKFQWBYFTPQH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 595.1, ALogP 6.7, HBA 8, HBD 2, PSA 106.35, QED 0.17
Compound (SMILES): CS(=O)(=O)CC(NC1CCCCC1)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: SBDHHGPMARTGSE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 649.19, ALogP 8.01, HBA 8, HBD 2, PSA 106.35, QED 0.15
Compound (SMILES): CC(C)NC(CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: ULXXLCZMVVOIBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 609.12, ALogP 7.09, HBA 8, HBD 2, PSA 106.35, QED 0.16
Compound (SMILES): CS(=O)(=O)CCNC(CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: PILNXPUSWCNKOU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 673.19, ALogP 5.72, HBA 10, HBD 2, PSA 140.49, QED 0.16
Compound (SMILES): CS(=O)(=O)C[C@@H](N)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: RENFOOCUNGUUHO-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 567.04, ALogP 6.05, HBA 8, HBD 2, PSA 120.34, QED 0.22
Compound (SMILES): CN(C)[C@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BGPAHUNSGVWHIG-AREMUKBSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 595.1, ALogP 6.65, HBA 8, HBD 1, PSA 97.56, QED 0.19
Compound (SMILES): CCC(=O)ON[C@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: FOWBUFQXVVPKOE-AREMUKBSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 639.11, ALogP 6.55, HBA 10, HBD 2, PSA 132.65, QED 0.14
Compound (SMILES): CCCCC(=O)ON[C@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: JPDVCJYBXBQWPC-MUUNZHRXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 667.16, ALogP 7.33, HBA 10, HBD 2, PSA 132.65, QED 0.12
Compound (SMILES): CCCCCCC(=O)ON[C@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: SWMGNCSEVSFTQH-SSEXGKCCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 110.2 nM (pChEMBL 6.960000038146973)
Descriptors: MW 695.21, ALogP 8.11, HBA 10, HBD 2, PSA 132.65, QED 0.08
Compound (SMILES): CS(=O)(=O)C[C@H](N)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: RENFOOCUNGUUHO-QHCPKHFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 567.04, ALogP 6.05, HBA 8, HBD 2, PSA 120.34, QED 0.22
Compound (SMILES): CN(C)[C@@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BGPAHUNSGVWHIG-SANMLTNESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 595.1, ALogP 6.65, HBA 8, HBD 1, PSA 97.56, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)Nc1ccccc1F)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2nsc3ccccc23)CC1
InChIKey: ZNKANCANAUAWKX-QOVAEWSBSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production incubated at 30 degC for 15 mins by indophenol method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 813.96, ALogP 2.88, HBA 9, HBD 5, PSA 185.18, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)CNC(=S)Nc1ccccc1F)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCN(c2nsc3ccccc23)CC1)C(C)C
InChIKey: LELJAUCKWPVRTJ-GFLPGQDNSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production incubated at 30 degC for 15 mins by indophenol method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 781.98, ALogP 2.46, HBA 9, HBD 5, PSA 168.11, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)CNC(=O)Nc1cccc(F)c1)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCN(c2nsc3ccccc23)CC1)C(C)C
InChIKey: RZQZMRPUIJKVGO-GFLPGQDNSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production incubated at 30 degC for 15 mins by indophenol method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 765.91, ALogP 2.29, HBA 9, HBD 5, PSA 185.18, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)CNC(=O)Nc1ccc(F)cc1)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCN(c2nsc3ccccc23)CC1)C(C)C
InChIKey: JSTCQRCWUFCXPX-GFLPGQDNSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production incubated at 30 degC for 15 mins by indophenol method
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 765.91, ALogP 2.29, HBA 9, HBD 5, PSA 185.18, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)CNC(=S)Nc1ccc(F)cc1)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCN(c2nsc3ccccc23)CC1)C(C)C
InChIKey: IHQMLFPEZWJSAC-GFLPGQDNSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production incubated at 30 degC for 15 mins by indophenol method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 781.98, ALogP 2.46, HBA 9, HBD 5, PSA 168.11, QED 0.16
Compound (SMILES): COc1ccccc1NC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCN(c2nsc3ccccc23)CC1)C(C)C)C(C)C
InChIKey: VOQQFGYSHOKMRQ-GIBUXBDZSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production incubated at 30 degC for 15 mins by indophenol method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 777.95, ALogP 2.16, HBA 10, HBD 5, PSA 194.41, QED 0.16
Compound (SMILES): COc1ccccc1NC(=S)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCN(c2nsc3ccccc23)CC1)C(C)C)C(C)C
InChIKey: NXAQIARGCXOUDE-GIBUXBDZSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production incubated at 30 degC for 15 mins by indophenol method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 794.02, ALogP 2.33, HBA 10, HBD 5, PSA 177.34, QED 0.15
Compound (SMILES): COc1cccc(NC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N2CCN(c3nsc4ccccc34)CC2)C(C)C)C(C)C)c1
InChIKey: SWYIMWRHBBFWQU-RMFXYIPJSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production incubated at 30 degC for 15 mins by indophenol method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 777.95, ALogP 2.16, HBA 10, HBD 5, PSA 194.41, QED 0.16
Compound (SMILES): COc1cccc(NC(=S)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N2CCN(c3nsc4ccccc34)CC2)C(C)C)C(C)C)c1
InChIKey: NSCJUWKPRSAOLY-RMFXYIPJSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production incubated at 30 degC for 15 mins by indophenol method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 794.02, ALogP 2.33, HBA 10, HBD 5, PSA 177.34, QED 0.15
Compound (SMILES): COc1ccc(NC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N2CCN(c3nsc4ccccc34)CC2)C(C)C)C(C)C)cc1
InChIKey: ZDQPEHDVWADLIP-RMFXYIPJSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production incubated at 30 degC for 15 mins by indophenol method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 777.95, ALogP 2.16, HBA 10, HBD 5, PSA 194.41, QED 0.16
Compound (SMILES): COc1ccc(NC(=S)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N2CCN(c3nsc4ccccc34)CC2)C(C)C)C(C)C)cc1
InChIKey: JBGYWOJCHNYIKL-RMFXYIPJSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production incubated at 30 degC for 15 mins by indophenol method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 794.02, ALogP 2.33, HBA 10, HBD 5, PSA 177.34, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)CNC(=O)Nc1ccccc1F)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCN(c2nsc3ccccc23)CC1)C(C)C
InChIKey: XSSBKMOHZAWDFT-GFLPGQDNSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production incubated at 30 degC for 15 mins by indophenol method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 765.91, ALogP 2.29, HBA 9, HBD 5, PSA 185.18, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=S)Nc1ccccc1F)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2nsc3ccccc23)CC1
InChIKey: MUAUFESNXPEDQT-QOVAEWSBSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production incubated at 30 degC for 15 mins by indophenol method
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 830.02, ALogP 3.05, HBA 9, HBD 5, PSA 168.11, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)Nc1cccc(F)c1)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2nsc3ccccc23)CC1
InChIKey: BYNPEQLJVPUBCO-QOVAEWSBSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production incubated at 30 degC for 15 mins by indophenol method
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 813.96, ALogP 2.88, HBA 9, HBD 5, PSA 185.18, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: IQMFWMWUQKFSNB-WYDLTDSDSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 693.89, ALogP 3, HBA 7, HBD 8, PSA 207.76, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: IUZDSDIVJTVEQV-RCWRDMIKSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 625.77, ALogP 1.65, HBA 7, HBD 8, PSA 207.76, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: NYIJPVFKEYARFT-HNFHZZGTSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 639.8, ALogP 1.69, HBA 7, HBD 8, PSA 207.76, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: GLHNCRVLMHIZMS-OSVSPSBGSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 651.81, ALogP 1.61, HBA 7, HBD 8, PSA 207.76, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC(C)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: ZYERKUCGAOEJQT-IYTNRYCPSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 639.8, ALogP 2.21, HBA 7, HBD 8, PSA 207.76, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NCCc1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: MPLUPMPIJSWCIQ-UGBDYNFMSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 674.24, ALogP 2.34, HBA 7, HBD 8, PSA 207.76, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)N(C)CCc1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: RXHDZKSKLKTYJM-RTVSENNESA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 688.27, ALogP 2.69, HBA 7, HBD 7, PSA 198.97, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: LQZDUXWDGKNMKO-RCWRDMIKSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 609.77, ALogP 1.19, HBA 6, HBD 8, PSA 198.53, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)COCc1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: OUEPZYUOSCFDQP-KNQMZNJRSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 653.83, ALogP 1.1, HBA 7, HBD 8, PSA 207.76, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: QJUZPWFCCBHWMA-RCWRDMIKSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 645.83, ALogP 0.74, HBA 7, HBD 8, PSA 215.6, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: YFMXTASVCKMSRI-HNFHZZGTSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 659.85, ALogP 0.88, HBA 7, HBD 8, PSA 215.6, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: IMOBLHMHUQICCG-XCUOUWGKSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum plasmepsin V assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 687.91, ALogP 1.52, HBA 7, HBD 8, PSA 215.6, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)Nc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2nsc3ccccc23)CC1
InChIKey: XJRXAGJLORNWLN-QOVAEWSBSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production incubated at 30 degC for 15 mins by indophenol method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 813.96, ALogP 2.88, HBA 9, HBD 5, PSA 185.18, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=S)Nc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2nsc3ccccc23)CC1
InChIKey: SDIKUDGKBMPDKL-QOVAEWSBSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production incubated at 30 degC for 15 mins by indophenol method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 830.02, ALogP 3.05, HBA 9, HBD 5, PSA 168.11, QED 0.12
Compound (SMILES): COc1ccccc1NC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCN(c2nsc3ccccc23)CC1)C(C)C
InChIKey: CQEGGXTWPAMDST-WXLVEAMESA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production incubated at 30 degC for 15 mins by indophenol method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 825.99, ALogP 2.75, HBA 10, HBD 5, PSA 194.41, QED 0.12
Compound (SMILES): COc1ccccc1NC(=S)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCN(c2nsc3ccccc23)CC1)C(C)C
InChIKey: UXGRCBNHEKKFAG-WXLVEAMESA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production incubated at 30 degC for 15 mins by indophenol method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 842.06, ALogP 2.92, HBA 10, HBD 5, PSA 177.34, QED 0.11
Compound (SMILES): COc1cccc(NC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N2CCN(c3nsc4ccccc34)CC2)C(C)C)c1
InChIKey: YSWDFSLNAGUYOW-BMQPFVSWSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production incubated at 30 degC for 15 mins by indophenol method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 825.99, ALogP 2.75, HBA 10, HBD 5, PSA 194.41, QED 0.12
Compound (SMILES): COc1cccc(NC(=S)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N2CCN(c3nsc4ccccc34)CC2)C(C)C)c1
InChIKey: MMDZZSHOMBIVON-BMQPFVSWSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production incubated at 30 degC for 15 mins by indophenol method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 842.06, ALogP 2.92, HBA 10, HBD 5, PSA 177.34, QED 0.11
Compound (SMILES): COc1ccc(NC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N2CCN(c3nsc4ccccc34)CC2)C(C)C)cc1
InChIKey: JKJHPZBCELSTNU-BMQPFVSWSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production incubated at 30 degC for 15 mins by indophenol method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 825.99, ALogP 2.75, HBA 10, HBD 5, PSA 194.41, QED 0.12
Compound (SMILES): COc1ccc(NC(=S)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N2CCN(c3nsc4ccccc34)CC2)C(C)C)cc1
InChIKey: VLTJYDZWZRHUIU-BMQPFVSWSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production incubated at 30 degC for 15 mins by indophenol method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 842.06, ALogP 2.92, HBA 10, HBD 5, PSA 177.34, QED 0.11
Compound (SMILES): N=C(N)Nc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: JXJBQAMLLCEHTI-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of dengue virus-2 NS2B-NS3 protease
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.33, ALogP 1.52, HBA 4, HBD 6, PSA 150.1, QED 0.22
Compound (SMILES): CCN(CC)CCn1c(NC(=O)c2ccc(Cn3nc(C#N)c(Cl)c3C)o2)nc2ccccc21
InChIKey: VPFTUBUUGHYJNO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: Q91H74
Assay: Inhibition of dengue virus NS2B-NS3 protease
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 479.97, ALogP 4.3, HBA 8, HBD 1, PSA 104.91, QED 0.38
Compound (SMILES): CC(=O)N1N=C(c2cc(-c3ccccc3)nc3ccccc23)OC1c1ccc(C(=O)O)cc1
InChIKey: KDEDOODADMIALK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: Q91H74
Assay: Inhibition of dengue virus NS2B-NS3 protease
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.46, ALogP 4.84, HBA 5, HBD 1, PSA 92.09, QED 0.49
Compound (SMILES): Cc1cccc(C)c1-n1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2c(sc(=S)n2-c2c(C)cccc2C)c1=O
InChIKey: DEBDNTGDZGESAJ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: Q91H74
Assay: Inhibition of dengue virus NS2B-NS3 protease
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 618.21, ALogP 7.15, HBA 10, HBD 0, PSA 74.19, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: HZAMVGCSGRMXFV-ABYARXGNSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 1 NS2B-NS3 protease expressed in Escherichia coli using Abz-RRRRSAG-nY-NH2 as substrate preincubated for 20 mins followed by addition of substrate measured after 60 mins by fluorescence assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 655.78, ALogP 1.58, HBA 7, HBD 9, PSA 208.22, QED 0.08