lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN(C(=N)S)N=C1c1cccc(C(F)(F)F)c1
InChIKey: GODSHFHZUQZHHI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 287.31, ALogP 3.23, HBA 2, HBD 2, PSA 39.45, QED 0.46
Compound (SMILES): CC/C(=N\N=C(\N)S)c1ccc2cc(OC)ccc2c1
InChIKey: AGQBGLDVLXLETJ-SAPNQHFASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.39, ALogP 3.21, HBA 3, HBD 2, PSA 59.97, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIKey: WLISKFHJJXKVDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Compound was evaluated for displacement of [3H]ketanserin from human cloned 5-hydroxytryptamine 2A receptor in transfected CHO-K1 cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 393.87, ALogP 2.38, HBA 5, HBD 2, PSA 87.74, QED 0.42
Compound (SMILES): COc1cc(Cl)ccc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIKey: WOOAYNPKPFXBJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Compound was evaluated for displacement of [3H]ketanserin from human cloned 5-hydroxytryptamine 2A receptor in transfected CHO-K1 cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 393.87, ALogP 2.38, HBA 5, HBD 2, PSA 87.74, QED 0.42
Compound (SMILES): COc1cc(Cl)c(Cl)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIKey: GIWWCFJNCWGLAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Compound was evaluated for displacement of [3H]ketanserin from human cloned 5-hydroxytryptamine 2A receptor in transfected CHO-K1 cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 428.32, ALogP 3.03, HBA 5, HBD 2, PSA 87.74, QED 0.4
Compound (SMILES): COc1cc(OC)c(-c2ccccc2)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIKey: UJABHVHTNMBJAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Compound was evaluated for displacement of [3H]ketanserin from human cloned 5-hydroxytryptamine 2A receptor in transfected CHO-K1 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.55, ALogP 3.4, HBA 6, HBD 2, PSA 96.97, QED 0.33
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(C(=O)c1ccccc1)CC3
InChIKey: VSCRZNIBZBVOJE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human Dopamine receptor D4 expressed in CHO K-1 cells in vitro
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 335.36, ALogP 3, HBA 4, HBD 0, PSA 59.75, QED 0.68
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(c1ccccc1)CC3
InChIKey: GSWRCJHDWFXTML-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human Dopamine receptor D4 expressed in CHO K-1 cells in vitro
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 307.35, ALogP 3.36, HBA 4, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccncc1)CC3
InChIKey: LRQWWKKYRRTJBN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human Dopamine receptor D4 expressed in CHO K-1 cells in vitro
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 322.36, ALogP 2.75, HBA 5, HBD 0, PSA 55.57, QED 0.69
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(F)cccc3nc2-1
InChIKey: NHQHKGQJBNBMSV-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.35, ALogP 2.22, HBA 6, HBD 1, PSA 81.42, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1
InChIKey: ZYUWEIWFRAQKJA-IZEXYCQBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 643.63, ALogP 3.39, HBA 7, HBD 4, PSA 167.97, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)C1CCCCC1)C(C)C
InChIKey: XKTYIFSJMNZIAF-CFZKCAPKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: The compound was tested for its inhibitory activity against IL-1 beta converting enzyme
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 574.68, ALogP 1.19, HBA 7, HBD 6, PSA 191, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CCc1ccccc1
InChIKey: ZPGKPGJAPADYFS-XAXKJMDRSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Binding affinity to Caspase-8 (unknown origin) using Ac-IETD-AFC as substrate assessed as inhibition constant
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 523.63, ALogP 2.43, HBA 5, HBD 4, PSA 141.67, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: GFYZFDVAKCDQST-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 392.45, ALogP 4.95, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CSc1ccc(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: PZQZQDIIWVHESQ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 44.06 nM (pChEMBL 7.360000133514404)
Descriptors: MW 360.46, ALogP 6.27, HBA 2, HBD 1, PSA 28.68, QED 0.43
Compound (SMILES): CC/C(=N\N=C(\N)S)c1cccc(Br)c1
InChIKey: WBIKZQWGHHXZTG-UKTHLTGXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of epimastigote form of Trypanosoma cruzi Tulahuen 2 cruzain assessed as reduction in 7-amino-4-methylcoumarin release incubated for 20 mins folllowed by Z-FR-AMC substrate addition and measured up to 45 mins by fluorometric assay
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 286.2, ALogP 2.81, HBA 2, HBD 2, PSA 50.74, QED 0.38
Compound (SMILES): C/C(=N\N=C(\N)S)c1ccccc1Br
InChIKey: ROSDLQLPWAMVOT-WUXMJOGZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 272.17, ALogP 2.42, HBA 2, HBD 2, PSA 50.74, QED 0.37
Compound (SMILES): Cc1ccc(OP(=O)([O-])C(=O)Oc2ccccc2)cc1.[Na+]
InChIKey: BRJQWFPYPBXHOB-UHFFFAOYSA-M
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P04293
Assay: Inhibition of HSV-1 DNA polymerase in HSV-1 C42 plaque reduction assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 292.23, ALogP 3.76, HBA 4, HBD 1, PSA 72.83, QED 0.87
Compound (SMILES): O=C(Oc1ccccc1)P(=O)([O-])Oc1ccccc1.[Na+]
InChIKey: PMODYMGBEUSNBC-UHFFFAOYSA-M
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P04293
Assay: Inhibition of HSV-1 DNA polymerase in HSV-1 C42 plaque reduction assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 278.2, ALogP 3.45, HBA 4, HBD 1, PSA 72.83, QED 0.87
Compound (SMILES): CN(CC(CCN1CCC(c2ccccc2)CC1)c1ccsc1)S(=O)(=O)c1ccccc1
InChIKey: XWXQHDZLNCSLKP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against specific binding of [125I]-MIP-1 alpha to human CCR5 receptor.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 468.69, ALogP 5.42, HBA 4, HBD 0, PSA 40.62, QED 0.42
Compound (SMILES): CN(CC(CCN1CCC(c2ccccc2)CC1)c1ccc2ccccc2c1)S(=O)(=O)c1ccccc1
InChIKey: DZNWWHDJWHTPPT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against specific binding of [125I]-MIP-1 alpha to human CCR5 receptor.
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 512.72, ALogP 6.51, HBA 3, HBD 0, PSA 40.62, QED 0.26
Compound (SMILES): CN(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)C(C)(C)C)cc1
InChIKey: JTZAQLRMOKJWRW-LJQANCHMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity against platelet thrombin receptor
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 452.38, ALogP 4.85, HBA 3, HBD 3, PSA 81.67, QED 0.59
Compound (SMILES): c1ccc(-c2cc(-c3ccncc3)c(-c3cccs3)[nH]2)cc1
InChIKey: JUXJUTAJGGOGPY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 302.4, ALogP 5.47, HBA 2, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): CCCCCCCCCCOc1ccc(CC(O)c2cccc(C(=O)O)c2)nc1/C=C/C(=O)O
InChIKey: LIUIPVQGONELSZ-JQIJEIRASA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against LTB4 receptors in human PMNs
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 469.58, ALogP 5.67, HBA 5, HBD 3, PSA 116.95, QED 0.21
Compound (SMILES): CC[C@@H](C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)C(C)(C)C)cc1
InChIKey: XWBGHVBQUXJIGX-OPAMFIHVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity against platelet thrombin receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 494.46, ALogP 6.02, HBA 3, HBD 3, PSA 81.67, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: TZRRVSCDIPHXHN-JIBQIMBESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 766.94, ALogP 5.07, HBA 8, HBD 6, PSA 175.32, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: TZRRVSCDIPHXHN-HPSWDUTRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against recombinant HIV-1 protease.
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 766.94, ALogP 5.07, HBA 8, HBD 6, PSA 175.32, QED 0.08
Compound (SMILES): COCCOCCC#CCC(NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)O
InChIKey: APFJCMUPKFEDTC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against recombinant human matrix metalloprotease-13
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 461.54, ALogP 2.54, HBA 6, HBD 2, PSA 111.16, QED 0.37
Compound (SMILES): Fc1ccccc1-c1cc(-c2ccncc2)c(-c2ccccc2)[nH]1
InChIKey: LCGDEQAHPOXNRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 314.36, ALogP 5.55, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): CCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C
InChIKey: HQROCOFWMCGIQB-IXGCMVFISA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]9-cis-RA as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 356.51, ALogP 6.32, HBA 2, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(C(C)C)c1OCC(F)(F)F
InChIKey: UTRWSQUYKCUPGE-BZIVGMQQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]9-cis-RA as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.48, ALogP 6.86, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(C(C)C)c1OCC(F)F
InChIKey: RGYLMMOLYCYTKC-BZIVGMQQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]9-cis-RA as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.49, ALogP 6.57, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): C=C1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: KSKCVJKDKBWMJB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity was evaluated as inhibition constant for dopamine D-2 receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 299.42, ALogP 4.86, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): c1ccc(-c2cc(-c3ccncc3)c(-c3ccccn3)[nH]2)cc1
InChIKey: VRWUCDJZISPAQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 297.36, ALogP 4.81, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): c1ccc(-c2cc(-c3ccncc3)c(-c3cccnc3)[nH]2)cc1
InChIKey: OJSMHYYZJVCGEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 297.36, ALogP 4.81, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1nc2ccccc2[nH]1
InChIKey: FSUBLVKGNQIAEM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.29, ALogP 2.36, HBA 6, HBD 1, PSA 89.64, QED 0.59
Compound (SMILES): O=C(Cc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: SOFAPSUKOZALFS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human EP1 receptor.
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 586.71, ALogP 6.35, HBA 4, HBD 1, PSA 83.55, QED 0.24
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C)c(C)n(C)c1C(=O)O
InChIKey: ZLNOQZFHSWWKPC-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibitory activity against cPLA2 (cytosolic Phospholipase A2) by measuring the calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 335.49, ALogP 5.44, HBA 3, HBD 1, PSA 59.3, QED 0.41
Compound (SMILES): O=C1/C(=C/c2ccncc2)CCc2ccccc21
InChIKey: BMJBYWJCQGXHFI-SDNWHVSQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental Cytochrome P450 19A was determined using [1-beta,2beta-3H]testosterone as radioligand
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccncc1)CC2
InChIKey: SHPPSFGJYGIXDS-GXDHUFHOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 265.31, ALogP 3.3, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: CUDGJBLALZRKFR-YJBOKZPZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Binding affinity towards mouse Caspase-1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 427.46, ALogP 1.47, HBA 5, HBD 4, PSA 141.67, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CCCCCc1ccccc1)C(C)C
InChIKey: BAHXAEZPSDVZAI-RDUQOIKYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: The compound was tested for its inhibitory activity against IL-1 beta converting enzyme
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 638.76, ALogP 2.42, HBA 7, HBD 6, PSA 191, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1
InChIKey: PABZSOUNSSUXIN-VSPOGIRPSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Binding affinity to Caspase-8 (unknown origin) using Ac-IETD-AFC as substrate assessed as inhibition constant
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 537.66, ALogP 2.82, HBA 5, HBD 4, PSA 141.67, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)Cc1ccccc1
InChIKey: FVKPXPBSMCENJN-NHZRIVAWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: The compound was tested for its inhibitory activity against IL-1 beta converting enzyme
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 509.6, ALogP 2.04, HBA 5, HBD 4, PSA 141.67, QED 0.31
Compound (SMILES): CN(CC(CCN1CCC(c2ccccc2)CC1)c1cccnc1)S(=O)(=O)c1ccccc1
InChIKey: HSCOVCSSXNUUHY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against specific binding of [125I]-MIP-1 alpha to human CCR5 receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.65, ALogP 4.76, HBA 4, HBD 0, PSA 53.51, QED 0.46
Compound (SMILES): CCCCOC[C@@H]1CCCC[C@H]1COCCCC(=O)C(F)(F)F
InChIKey: TYKJXFCGHILGFV-GJZGRUSLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 338.41, ALogP 4.54, HBA 3, HBD 0, PSA 35.53, QED 0.52
Compound (SMILES): CCCCc1cc2ccccc2cc1CCCC(=O)C(F)(F)F
InChIKey: CWPLUMWBDGNNHZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 322.37, ALogP 5.64, HBA 1, HBD 0, PSA 17.07, QED 0.64
Compound (SMILES): CCCCCCCc1ccc(CCCCCCC(=O)C(F)(F)F)cc1
InChIKey: YREDSBNIPSUDPA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent binding affinity for fatty acid amide hydrolase
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 356.47, ALogP 6.82, HBA 1, HBD 0, PSA 17.07, QED 0.35
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(C)c2cc(Cl)ccc12
InChIKey: FPIRWACMSYSSRJ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibitory activity against cPLA2 (cytosolic Phospholipase A2) by measuring the calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 391.94, ALogP 6.63, HBA 3, HBD 1, PSA 59.3, QED 0.33
Compound (SMILES): N#Cc1c(NC(=O)c2cc(S(=O)(=O)NCCCO)ccc2Cl)sc2c1CCC2
InChIKey: GWEHAJJEDHZXED-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae R6
UniProt: Q8DNV6
Assay: Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.95, ALogP 2.67, HBA 6, HBD 3, PSA 119.29, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: UUXBTSRITCUIRR-LPHOPBHVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Binding affinity towards mouse Caspase-1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 413.47, ALogP 1.94, HBA 5, HBD 4, PSA 124.6, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1-c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: AHFUCLBQQLXIJB-LVXARBLLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 617.55, ALogP 3.6, HBA 6, HBD 4, PSA 150.9, QED 0.14
Compound (SMILES): CC(C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)C(C)(C)C)cc1
InChIKey: ZEEBFAWLCKMELW-OAQYLSRUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity against platelet thrombin receptor
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 480.44, ALogP 5.63, HBA 3, HBD 3, PSA 81.67, QED 0.48
Compound (SMILES): COc1ccc(OC)c(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)c1
InChIKey: OJFUHLOGAMKMDM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 374.42, ALogP 5.57, HBA 3, HBD 1, PSA 47.14, QED 0.5
Compound (SMILES): COc1ccc(OC)c(-c2cc(-c3ccncc3)c(-c3ccccc3)[nH]2)c1
InChIKey: ABLSFTOIMOWCPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.43, ALogP 5.43, HBA 3, HBD 1, PSA 47.14, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: PPIHIEVAIODJNM-DCJLPXQOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against recombinant HIV-1 Protease
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 764.96, ALogP 6.48, HBA 7, HBD 5, PSA 155.09, QED 0.07
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@H](NC(C)=O)C(C)C)C(C)C)C(C)C)C(C)C
InChIKey: RDUQYQJWVCWCHW-UPXSKAGBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against recombinant HIV-1 Protease
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 750.98, ALogP 2.41, HBA 7, HBD 7, PSA 194.83, QED 0.11
Compound (SMILES): CCC(C)(C)c1cc(/C(C)=C\C=C\C(C)=C\C(=O)O)c(OC)c(C(C)(C)CC)c1
InChIKey: DTZUKXVGXVOCKJ-XKTFKWMDSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]9-cis-RA as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.59, ALogP 7.06, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)(F)F
InChIKey: LLVWDWDMKXWCFT-XRYBSMBUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]9-cis-RA as radioligand
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: TZRRVSCDIPHXHN-MGTGDHFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 766.94, ALogP 5.07, HBA 8, HBD 6, PSA 175.32, QED 0.08
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(NC(=O)N2CCC[C@H]2[C@@H](O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: QLPPEGVHVWGOBY-SFTDATJTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity against platelet thrombin receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 478.42, ALogP 5.39, HBA 3, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)sc2c1CCC2
InChIKey: GRPMFEOVLFSTAJ-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae R6
UniProt: Q8DNV6
Assay: Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 451.96, ALogP 3.04, HBA 6, HBD 1, PSA 99.5, QED 0.77
Compound (SMILES): CC/N=C(\S)N1CCC(c2cccc(Br)c2)=N1
InChIKey: RLVXUXKFTQUTAC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.24, ALogP 3.16, HBA 2, HBD 1, PSA 27.96, QED 0.51
Compound (SMILES): C/N=C(\S)N1CCC(c2cccc(Br)c2)=N1
InChIKey: HQRQQERISJSPMV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.21, ALogP 2.77, HBA 2, HBD 1, PSA 27.96, QED 0.48
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(C)c2cccc(Cl)c12
InChIKey: BWIDPZJDVHVBCM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibitory activity against cPLA2 (cytosolic Phospholipase A2) by measuring the calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 391.94, ALogP 6.63, HBA 3, HBD 1, PSA 59.3, QED 0.33
Compound (SMILES): CCC(O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3cc4c(cc3nc1-2)OCO4.[Na+]
InChIKey: WQMQVBDSWGBSTI-UHFFFAOYSA-M
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 410.38, ALogP 1.33, HBA 8, HBD 3, PSA 131.11, QED 0.46
Compound (SMILES): CCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: UDGIIBLSAWJGEA-HNKNLTESSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]9-cis-RA as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.56, ALogP 6.67, HBA 2, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): CCCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C
InChIKey: VAHYHAIEBMCUDU-HEIONRKESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]9-cis-RA as radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 384.56, ALogP 7.1, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): CC(C(=O)O)c1ccc(Cc2ccc(Cl)cc2)c2ccc(S(C)(=O)=O)cc12
InChIKey: IMLMRXHSSZSAAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 402.9, ALogP 4.68, HBA 3, HBD 1, PSA 71.44, QED 0.67
Compound (SMILES): CC(C(=O)O)c1ccc(Cc2ccc(F)cc2)c2ccccc12
InChIKey: KDXOWJPNWSWNAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 308.35, ALogP 4.76, HBA 1, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): COc1ccc2c(C(C)C(=O)O)ccc(Cc3ccc(F)cc3)c2c1
InChIKey: STIBSAFLIMWLOH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 338.38, ALogP 4.77, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): Clc1ccc(-c2[nH]c(-c3ccccc3)cc2-c2ccncc2)cc1Cl
InChIKey: KLIKGXAAXNGCHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 365.26, ALogP 6.72, HBA 1, HBD 1, PSA 28.68, QED 0.43
Compound (SMILES): CCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)(C)CC)cc1C(C)(C)CC
InChIKey: XPNYPEOXBQXYDQ-BLWADDNASA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]9-cis-RA as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.61, ALogP 7.45, HBA 2, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): CCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: BLKMJRAWGQIQDA-ANPOFYETSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]9-cis-RA as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.59, ALogP 7.06, HBA 2, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: LSNJRQWLVIJSDE-CUNXSJBXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 631.58, ALogP 3.52, HBA 6, HBD 4, PSA 150.9, QED 0.13
Compound (SMILES): COc1ccccc1NC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)C(C)C
InChIKey: OUJODNJWHMKUIL-BTYIYWSLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 571.48, ALogP 1.94, HBA 7, HBD 4, PSA 160.13, QED 0.17
Compound (SMILES): Fc1cccc(-c2cc(-c3ccncc3)c(-c3ccccc3)[nH]2)c1
InChIKey: CSPWYQCJGVUWAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 314.36, ALogP 5.55, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): CC/C(=N\N=C(/S)NCc1ccco1)c1cccc(Br)c1
InChIKey: JJDIQNNGOKHXIQ-NBVRZTHBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.28, ALogP 4.23, HBA 3, HBD 2, PSA 49.89, QED 0.36
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2CNC(C)=O)CCC3)c1
InChIKey: XISHVDBBMKVVLK-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae R6
UniProt: Q8DNV6
Assay: Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.04, ALogP 3.81, HBA 5, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(C)c2ccc(O)cc12
InChIKey: SSNRCCULIXYCCZ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibitory activity against cPLA2 (cytosolic Phospholipase A2) by measuring the calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.49, ALogP 5.69, HBA 4, HBD 2, PSA 79.53, QED 0.37
Compound (SMILES): CC1CN(C(=N)S)N=C1c1ccc(Cl)c(Cl)c1
InChIKey: JPSMHAFKUBKEBD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 288.2, ALogP 3.51, HBA 2, HBD 2, PSA 39.45, QED 0.46
Compound (SMILES): NC(=S)N1CCC(c2ccc(Cl)c(Cl)c2)=N1
InChIKey: JKIMIJYHIAYINB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 274.18, ALogP 2.65, HBA 2, HBD 1, PSA 41.62, QED 0.8
Compound (SMILES): COc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: MESVMRRPHFEFOB-CABFJEEQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]9-cis-RA as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 370.53, ALogP 6.28, HBA 2, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): CCC(C(=O)O)c1ccc(Cc2ccc(F)cc2)c2ccc(OC)cc12
InChIKey: WONYNLTWGIEAMI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.41, ALogP 5.16, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): COc1ccc2c(Cc3ccc(F)cc3)ccc(C(C)C(=O)O)c2c1
InChIKey: NXHGWIZWCITRLY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 338.38, ALogP 4.77, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): COc1ccc2c(Cc3ccc(Cl)cc3)ccc(C(C)C(=O)O)c2c1
InChIKey: FRJVNDLSJVURGX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 354.83, ALogP 5.28, HBA 2, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COc1ccc2c(Cc3ccc(Cl)cc3)c(CC(=O)O)ccc2c1
InChIKey: MQSSKUFTXAOSTC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 340.81, ALogP 4.72, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): COc1ccc2c(Cc3cccc(Cl)c3)ccc(C(C)C(=O)O)c2c1
InChIKey: IGWCDVMVVLJUGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 354.83, ALogP 5.28, HBA 2, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COc1ccc2c(Cc3ccccc3)ccc(C(C)C(=O)O)c2c1
InChIKey: AMSIBZUFIGNFAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 320.39, ALogP 4.63, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): Cc1ccc(N2C(=O)C3(CCCC3)C(=O)N2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc1
InChIKey: VRAOAOLBLVQLSK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 478.56, ALogP 4.69, HBA 5, HBD 1, PSA 95.08, QED 0.42
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccncc1)C2=O
InChIKey: OMJQCRYAFOMMKI-GXDHUFHOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental Cytochrome P450 19A was determined using [1-beta,2beta-3H]testosterone as radioligand
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 265.31, ALogP 3.3, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): COc1cccc2c1CC/C(=C\c1ccncc1)C2=O
InChIKey: GTPKCMXGFOLKOP-ACCUITESSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental Cytochrome P450 19A was determined using [1-beta,2beta-3H]testosterone as radioligand
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 265.31, ALogP 3.3, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(Br)cc3)cc2-c2ccncc2)cc1
InChIKey: ZSJMHGGQBBEHDK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 393.26, ALogP 6.31, HBA 1, HBD 1, PSA 28.68, QED 0.43
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2C(N)=O)CCC3)c1
InChIKey: ISKFTNYOWKXAPA-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae R6
UniProt: Q8DNV6
Assay: Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 455.99, ALogP 3.27, HBA 5, HBD 2, PSA 109.57, QED 0.67
Compound (SMILES): c1ccc(CCN2C3CCC2CC(N2CCC(c4c(-c5ccccc5)[nH]c5ccccc45)CC2)C3)cc1
InChIKey: MRBDKGYREPBKPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-hydroxytryptamine 2A receptor expressed in CHO cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 489.71, ALogP 7.25, HBA 2, HBD 1, PSA 22.27, QED 0.31
Compound (SMILES): COc1ccc2c(Cc3ccc(F)cc3)ccc(C(C(=O)O)C(C)C)c2c1
InChIKey: CRTJUEAEZFDKEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.43, ALogP 5.4, HBA 2, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): C[C@H]1CC[C@@H]([C@@H](O)c2ccc(Cl)c(Cl)c2)N1C(=O)Nc1ccc(CNC(=O)C(C)(C)C)cc1
InChIKey: AKKRATICIYCKJJ-RXYZOABWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity against platelet thrombin receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 492.45, ALogP 5.77, HBA 3, HBD 3, PSA 81.67, QED 0.5
Compound (SMILES): O=C1c2ccc(O)cc2CCC1Cc1ccncc1
InChIKey: LJEWMXPEINISGE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against Aromatase was determined using [1-beta,2beta-3H]testosterone as radioligand
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 253.3, ALogP 2.78, HBA 3, HBD 1, PSA 50.19, QED 0.89
Compound (SMILES): CCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: ZVKUQDVVHJNJJW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 545.66, ALogP 4.53, HBA 5, HBD 1, PSA 103.86, QED 0.42
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccccc1)CC3
InChIKey: XPBGNLUNAORHQZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human Dopamine receptor D4 expressed in CHO K-1 cells in vitro
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 321.38, ALogP 3.36, HBA 4, HBD 0, PSA 42.68, QED 0.69
Compound (SMILES): Cc1cc(O)c2c3c(c(=O)oc2c1)CN(Cc1ccccc1)CC3
InChIKey: ZGJQCYQHRMZBNX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human Dopamine receptor D4 expressed in CHO K-1 cells in vitro
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 321.38, ALogP 3.37, HBA 4, HBD 1, PSA 53.68, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(C(=O)CCCCN3CCC4(CC3)NC(=O)NC4=O)c(OC)cc2OC)cc1
InChIKey: STMWPBLSVVYQOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-hydroxytryptamine 2A receptor expressed in CHO-K1 cells.
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 574.66, ALogP 2.54, HBA 9, HBD 3, PSA 152.37, QED 0.2
Compound (SMILES): O=C1N(Cc2ccccc2)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=O)C12CCCC2
InChIKey: QUVQSPGHQFSCMO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5
Measurement: Ki = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 478.56, ALogP 4.38, HBA 5, HBD 1, PSA 95.08, QED 0.42
Compound (SMILES): O=C1c2cc(O)ccc2CCC1Cc1ccncc1
InChIKey: XWSFHWMUYSQTSF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against Aromatase was determined using [1-beta,2beta-3H]testosterone as radioligand
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 253.3, ALogP 2.78, HBA 3, HBD 1, PSA 50.19, QED 0.89
Compound (SMILES): COc1cccc2c1CCC(Cc1ccncc1)C2=O
InChIKey: PUOADSSZXGUESA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against Aromatase was determined using [1-beta,2beta-3H]testosterone as radioligand
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 267.33, ALogP 3.08, HBA 3, HBD 0, PSA 39.19, QED 0.86
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1ccncc1)C2=O
InChIKey: OZAXGEUGIMTWAG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against Aromatase was determined using [1-beta,2beta-3H]testosterone as radioligand
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 267.33, ALogP 3.08, HBA 3, HBD 0, PSA 39.19, QED 0.86
Compound (SMILES): CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: DNWNLDCESILCLO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 463.53, ALogP 4.08, HBA 4, HBD 2, PSA 107.02, QED 0.57
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1OC)CN(Cc1ccccc1)CC3
InChIKey: ITUXESRMFODXIB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human Dopamine receptor D4 expressed in CHO K-1 cells in vitro
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 351.4, ALogP 3.37, HBA 5, HBD 0, PSA 51.91, QED 0.67
Compound (SMILES): CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: AIBRDMDDXILAQI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.53, ALogP 4.08, HBA 4, HBD 2, PSA 107.02, QED 0.57
Compound (SMILES): CN(CC(CCN1CCC(c2ccccc2)CC1)c1ccccn1)S(=O)(=O)c1ccccc1
InChIKey: SECNGVFFCIPNLI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against specific binding of [125I]-MIP-1 alpha to human CCR5 receptor.
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 463.65, ALogP 4.76, HBA 4, HBD 0, PSA 53.51, QED 0.46
Compound (SMILES): CC(C)(Cc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: NWQOANIBSHSVLA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human EP1 receptor.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 628.79, ALogP 7.37, HBA 4, HBD 1, PSA 83.55, QED 0.19
Compound (SMILES): COc1cc2cc(CO)c(CO)c(Cc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIKey: BEEBPLQQLLJJLJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition in vitro of Phosphodiesterase 5 isolated from guinea pig lung
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.48, ALogP 3.46, HBA 7, HBD 2, PSA 86.61, QED 0.54
Compound (SMILES): N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(F)cc2Cl)sc2c1CCC2
InChIKey: DHVCPOCKFALNNQ-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae R6
UniProt: Q8DNV6
Assay: Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 469.95, ALogP 3.17, HBA 6, HBD 1, PSA 99.5, QED 0.74
Compound (SMILES): CC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIKey: GDFIIQKVPKMNFS-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.33, ALogP 1.69, HBA 6, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OCO4
InChIKey: OIWIDLBKGFKTHJ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 392.37, ALogP 1.81, HBA 8, HBD 1, PSA 99.88, QED 0.49
Compound (SMILES): COc1cc(-c2c(CO)c(CO)cc3cc4c(cc23)OCO4)cc(OC)c1OC
InChIKey: NKLQUWSIESICQO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition in vitro of Phosphodiesterase 5 isolated from guinea pig lung
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.41, ALogP 3.25, HBA 7, HBD 2, PSA 86.61, QED 0.66