lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCOc1ccccc1CC(=O)c1c(C(=O)O)n(C)c2ccccc12
InChIKey: GEILCWWTMWHYHY-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 449.59, ALogP 6.82, HBA 4, HBD 1, PSA 68.53, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CN)C(=O)O
InChIKey: XRLFJKXZDVFTJR-GUBZILKMSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 346.38, ALogP -1.76, HBA 6, HBD 6, PSA 184.84, QED 0.25
Compound (SMILES): Cc1cccc(C(CCN2CCC(c3ccccc3)CC2)CN(C)S(=O)(=O)c2ccccc2)c1
InChIKey: SYVROGQLFFWKJO-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 476.69, ALogP 5.67, HBA 3, HBD 0, PSA 40.62, QED 0.4
Compound (SMILES): CN(CC(CCN1CCC(c2ccccc2)CC1)c1cccc(F)c1)S(=O)(=O)c1ccccc1
InChIKey: GOAGIHPIVKFWDD-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 480.65, ALogP 5.5, HBA 3, HBD 0, PSA 40.62, QED 0.41
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1
InChIKey: FUXVKZWTXQUGMW-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  2334 nM (pChEMBL 5.631999969482422)
Descriptors: MW 363.37, ALogP 1.66, HBA 7, HBD 2, PSA 107.44, QED 0.39
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIKey: HFVUXDLREYISIA-LHTANEHXSA-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 540.73, ALogP 4.78, HBA 4, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): CN(CC(CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)C1CCCCC1)S(=O)(=O)c1ccccc1
InChIKey: QSVIUQSRMGIJPZ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 528.78, ALogP 5.05, HBA 4, HBD 0, PSA 63.68, QED 0.45
Compound (SMILES): CCCCCCCCCC(=O)c1c(C(=O)O)n(C)c2ccccc12
InChIKey: DGHLDRIHHODANQ-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 329.44, ALogP 5.2, HBA 3, HBD 1, PSA 59.3, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCC(=O)c1c(C(=O)O)n(C)c2ccccc12
InChIKey: JDWLQHGASSRNQD-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.55, ALogP 6.76, HBA 3, HBD 1, PSA 59.3, QED 0.29
Compound (SMILES): O=C1CN=C(c2ccc[nH]2)c2cc(Cl)ccc2N1
InChIKey: XWNMORIHKRROGW-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: Inhibition of HIV-1 nuclear regulatory protein Tat
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.7, ALogP 2.46, HBA 2, HBD 2, PSA 57.25, QED 0.81
Compound (SMILES): CN(CC(CCN1CCC(c2ccccc2)CC1)c1cccs1)S(=O)(=O)c1ccccc1
InChIKey: BWMWEXXFAXIRIO-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 468.69, ALogP 5.42, HBA 4, HBD 0, PSA 40.62, QED 0.42
Compound (SMILES): O=C1NCCN1CCN1CCC(c2c(-c3ccccc3)[nH]c3ccccc23)CC1
InChIKey: YPEDAOFPNYLNPM-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 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 388.51, ALogP 4.04, HBA 2, HBD 2, PSA 51.37, QED 0.69
Compound (SMILES): CNS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCC3)c1
InChIKey: OUTMNADPPHQKCO-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 395.89, ALogP 2.92, HBA 5, HBD 2, PSA 99.06, QED 0.83
Compound (SMILES): CC1CN(C(=N)S)N=C1c1cccc(Cl)c1
InChIKey: KUETXCHGKVOJOE-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 253.76, ALogP 2.86, HBA 2, HBD 2, PSA 39.45, QED 0.45
Compound (SMILES): CCC(N/N=C(/N)S)c1cccc(Br)c1
InChIKey: VWBRJJICEPGIHD-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 288.21, ALogP 2.65, HBA 2, HBD 3, PSA 50.41, QED 0.35
Compound (SMILES): COc1cc2cc(CO)c(CO)cc2c(C2C=CCC(=O)N2C)c1OC
InChIKey: BBPVPWNUFRIWDB-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 4.519999980926514)
Descriptors: MW 357.41, ALogP 2.3, HBA 5, HBD 2, PSA 79.23, QED 0.8
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)N4CCN(C)CC4)ccc3nc2-1
InChIKey: XYLYYRGBPXOAFE-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 490.52, ALogP 1.83, HBA 9, HBD 1, PSA 114.2, QED 0.42
Compound (SMILES): CCOc1cc2cc(CO)c(CO)c(C3=CCN(CCOC)C(=O)C3)c2cc1OC
InChIKey: BHNBLHQTCQBDAU-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 415.49, ALogP 2.49, HBA 6, HBD 2, PSA 88.46, QED 0.65
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCCCCC(=O)O)c2ccccc12
InChIKey: ZFLWNRCFNCTQML-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.61, ALogP 7.09, HBA 4, HBD 2, PSA 96.6, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCC[C@H](O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: IXGDPPFLARWURZ-LFGITCQGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was evaluated in vitro for inhibition of human plasma renin at pH 7.4.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 602.77, ALogP 2.47, HBA 7, HBD 6, PSA 166.09, QED 0.28
Compound (SMILES): CCCCCCCCCCCCOc1ccc(C(=O)c2c(C(=O)O)n(C)c3ccccc23)cc1
InChIKey: NOCQUGBQJGHTCT-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 463.62, ALogP 7.41, HBA 4, HBD 1, PSA 68.53, QED 0.19
Compound (SMILES): Clc1ccc(OCc2nc3c(OCCC[C@@H]4CCCNC4)cccc3n2CCC[C@H]2CCCNC2)cc1
InChIKey: KWGDURXIKWPRNZ-RPWUZVMVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 525.14, ALogP 6.21, HBA 6, HBD 2, PSA 60.34, QED 0.28
Compound (SMILES): CCC(O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3c(N)c4c(cc3nc1-2)OCO4.[Na+]
InChIKey: OCQWLIIGGNGFFX-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 425.4, ALogP 0.91, HBA 9, HBD 4, PSA 157.13, QED 0.35
Compound (SMILES): COc1ccc(C(CCN2CCC(c3ccccc3)CC2)CN(C)S(=O)(=O)c2ccccc2)cc1
InChIKey: GSCLLRMDSOCVGC-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.69, ALogP 5.37, HBA 4, HBD 0, PSA 49.85, QED 0.38
Compound (SMILES): CN(C[C@@H](CCN1CCC(c2ccccc2)CC1)c1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1
InChIKey: PPRARFATQIRNJH-AREMUKBSSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 506.67, ALogP 5.09, HBA 5, HBD 0, PSA 59.08, QED 0.4
Compound (SMILES): NC(=S)N1CCC(c2cccc(Cl)c2)=N1
InChIKey: CLKNYJFPUYFLRF-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 239.73, ALogP 1.99, HBA 2, HBD 1, PSA 41.62, QED 0.76
Compound (SMILES): CN1CCC(c2c(-c3ccccc3)[nH]c3ccccc23)CC1
InChIKey: UBCVYEFSXHCFPK-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 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 290.41, ALogP 4.64, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): COc1cc2cc(CO)c(CO)c(-c3cc(OC)c(OC)c(C(=O)N(C)C)c3)c2cc1OC
InChIKey: HLSOZRYDNZEYOT-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 4.519999980926514)
Descriptors: MW 455.51, ALogP 3.23, HBA 7, HBD 2, PSA 97.69, QED 0.54
Compound (SMILES): CCC(O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3cc([O-])ccc3nc1-2.[Na+].[Na+]
InChIKey: YDXUCVGOGIDHLM-UHFFFAOYSA-L
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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 382.37, ALogP 1.31, HBA 7, HBD 4, PSA 132.88, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CNC(=O)CCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: KEHJFSADHYLALA-JAYJDBRPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was evaluated in vitro for inhibition of human plasma renin at pH 7.4.
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 602.73, ALogP 1.88, HBA 8, HBD 5, PSA 172.16, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: KFDITVSMQWLPBY-MVVJZGTDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was evaluated in vitro for inhibition of human plasma renin at pH 7.4.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 616.76, ALogP 2.27, HBA 8, HBD 5, PSA 172.16, QED 0.29
Compound (SMILES): Cc1ccc(OP(=O)(Oc2ccc(C)cc2)C(=O)Oc2ccccc2)cc1
InChIKey: IORAAQDUDVGXSM-UHFFFAOYSA-N
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 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 382.35, ALogP 6.15, HBA 5, HBD 0, PSA 61.83, QED 0.48
Compound (SMILES): CCOP(=O)(Oc1ccc(OC)cc1)C(=O)Oc1ccccc1
InChIKey: UFUOXRRWKKRSOH-UHFFFAOYSA-N
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 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 336.28, ALogP 4.5, HBA 6, HBD 0, PSA 71.06, QED 0.69
Compound (SMILES): CCCc1cc(=NCCC2CCN(Cc3ccccc3)CC2)[nH]nc1-c1ccccc1
InChIKey: QDPFLDICHQNBMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 414.6, ALogP 5.23, HBA 3, HBD 1, PSA 44.28, QED 0.55
Compound (SMILES): CCc1cc(=NCCC2CCN(Cc3ccccc3)CC2)[nH]nc1-c1ccccc1
InChIKey: ALSNDZNRDOKMKL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 400.57, ALogP 4.84, HBA 3, HBD 1, PSA 44.28, QED 0.62
Compound (SMILES): COc1cc2cc(CO)c(CO)c(C3=CC=NC(=O)C3)c2cc1OC
InChIKey: DUDAJACKYYHAFH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.36, ALogP 2.23, HBA 5, HBD 2, PSA 88.35, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: IXGDPPFLARWURZ-YYDZWWTMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was evaluated in vitro for inhibition of human plasma renin at pH 7.4.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 602.77, ALogP 2.47, HBA 7, HBD 6, PSA 166.09, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: OGYDAEJIGCMSTF-JAYJDBRPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was evaluated in vitro for inhibition of human plasma renin at pH 7.4.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 602.73, ALogP 1.88, HBA 8, HBD 5, PSA 172.16, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCCC2(OCCO2)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: WZKOVMBSHSOODL-PFWSVGDOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was evaluated in vitro for inhibition of human plasma renin at pH 7.4.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 644.81, ALogP 2.86, HBA 8, HBD 5, PSA 164.32, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCCC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: DYNAXOPFOQSIRV-HQQJGFCBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was evaluated in vitro for inhibition of human plasma renin at pH 7.4.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 600.76, ALogP 2.68, HBA 7, HBD 5, PSA 162.93, QED 0.32
Compound (SMILES): O=C(Oc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: BWTSONJQZUGZDC-UHFFFAOYSA-N
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 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 354.3, ALogP 5.54, HBA 5, HBD 0, PSA 61.83, QED 0.54
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(C)=O)C(C)(C)C
InChIKey: VUMMRHDUGBAWSA-CHWSQXEVSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 300.4, ALogP 1.76, HBA 4, HBD 2, PSA 86.71, QED 0.39
Compound (SMILES): CCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: LEFMWRMASCQTCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]CP-55940 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.74, ALogP 5.95, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(C)c2ccccc12
InChIKey: ICJXJNRPACHPIA-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.49, ALogP 5.98, HBA 3, HBD 1, PSA 59.3, QED 0.38
Compound (SMILES): CCC(O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3ccccc3nc1-2.[Na+]
InChIKey: HPSUBMDJBRNXKK-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.37, ALogP 1.6, HBA 6, HBD 3, PSA 112.65, QED 0.51
Compound (SMILES): CCCCCCCC(=O)c1c(C(=O)O)n(C)c2ccccc12
InChIKey: WKJPDKTUEDCNCF-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 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 301.39, ALogP 4.42, HBA 3, HBD 1, PSA 59.3, QED 0.58
Compound (SMILES): CN(CC(CCN1CCC(c2ccccc2)CC1)c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIKey: SAAXXRQGKOSDGS-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 497.1, ALogP 6.01, HBA 3, HBD 0, PSA 40.62, QED 0.36
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCC(=O)O)s1
InChIKey: VEHPJMWKEUDKJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 280.29, ALogP -1.01, HBA 7, HBD 3, PSA 152.34, QED 0.58
Compound (SMILES): C/C(=N\NC(N)=O)c1ccc(Cl)c(Cl)c1
InChIKey: RNPCDQNIIZVNNZ-WLRTZDKTSA-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 246.1, ALogP 2.39, HBA 2, HBD 2, PSA 67.48, QED 0.61
Compound (SMILES): C/C(=N\NC(N)=O)c1cccc(C(F)(F)F)c1
InChIKey: DZATUGRJMFZZBW-GIDUJCDVSA-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 245.2, ALogP 2.1, HBA 2, HBD 2, PSA 67.48, QED 0.61
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCOc2cccc(CC(=O)O)c2)c2ccccc12
InChIKey: OSATYCHNKHIBHK-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 521.65, ALogP 7.15, HBA 5, HBD 2, PSA 105.83, QED 0.14
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCOc2cccc(C(=O)O)c2)c2ccccc12
InChIKey: OPGVWMIVABJUEX-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 507.63, ALogP 7.22, HBA 5, HBD 2, PSA 105.83, QED 0.15
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(C)c2ccc(OC)cc12
InChIKey: GTYXHDYVCHNEOF-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.52, ALogP 5.99, HBA 4, HBD 1, PSA 68.53, QED 0.34
Compound (SMILES): C#CCNNC/C=C/c1ccccc1
InChIKey: FCDSLUDYBYEALA-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro ability to inhibit Monoamine oxidase A activity in rat whole brain in vitro
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 186.26, ALogP 1.43, HBA 2, HBD 2, PSA 24.06, QED 0.41
Compound (SMILES): c1ccc(CN2CCC(CCN=c3[nH]nc(-c4ccccc4)c4ccccc34)CC2)cc1
InChIKey: QQCCOTBRJNQDJR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 422.58, ALogP 5.43, HBA 3, HBD 1, PSA 44.28, QED 0.45
Compound (SMILES): O=Cc1cccc(-c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c1
InChIKey: HPTAYLDQFBSRPO-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 575.47, ALogP 4.44, HBA 5, HBD 2, PSA 120.85, QED 0.36
Compound (SMILES): O=Cc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: MMYBBVWYPAIKBK-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 575.47, ALogP 4.44, HBA 5, HBD 2, PSA 120.85, QED 0.36
Compound (SMILES): CN(CC(CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccsc1)S(=O)(=O)c1ccccc1
InChIKey: LMEAYDYZNSAFOP-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 528.77, ALogP 4.7, HBA 5, HBD 0, PSA 63.68, QED 0.4
Compound (SMILES): c1ccc(CN2CCC(c3c(-c4ccccc4)[nH]c4ccccc34)CC2)cc1
InChIKey: DGLKVJXUWHYMSL-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 366.51, ALogP 6.21, HBA 1, HBD 1, PSA 19.03, QED 0.45
Compound (SMILES): COc1cc2cc(CO)c(CO)c(C3=CCN(C)C(=O)C3)c2cc1OC
InChIKey: JJKKCCHGXWRARF-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 357.41, ALogP 2.09, HBA 5, HBD 2, PSA 79.23, QED 0.86
Compound (SMILES): COc1cc2cc(CO)c(CO)c(-c3cc(OC)c(OC)c(S(C)(=O)=O)c3)c2cc1OC
InChIKey: UWZTUNHQFYSEGU-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 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 462.52, ALogP 2.93, HBA 8, HBD 2, PSA 111.52, QED 0.53
Compound (SMILES): CN(CC(CCN1CCC(c2ccccc2)CC1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: UETIGXLCWMKVCO-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 462.66, ALogP 5.36, HBA 3, HBD 0, PSA 40.62, QED 0.43
Compound (SMILES): CN(CC(CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)C1CCCCC1)S(=O)(=O)c1ccccc1
InChIKey: QBSQVEJPDGVATG-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 544.78, ALogP 4.71, HBA 5, HBD 0, PSA 74.76, QED 0.48
Compound (SMILES): C/C(=N\NC(N)=O)c1cccc(Cl)c1
InChIKey: FMBJODQYWAEYGJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.65, ALogP 1.73, HBA 2, HBD 2, PSA 67.48, QED 0.57
Compound (SMILES): O=C(NCCc1cccs1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: DGEPIZOTZOKIMW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human EP1 receptor.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 621.78, ALogP 6.59, HBA 5, HBD 2, PSA 95.58, QED 0.2
Compound (SMILES): O=C(NCCc1cccs1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3Oc3ccccc32)cc1
InChIKey: URLWRDGMBOQFRA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human EP1 receptor.
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 609.73, ALogP 6.6, HBA 6, HBD 2, PSA 104.81, QED 0.21
Compound (SMILES): CC(C)c1cc(-c2ccccc2)n[nH]c1=NCCC1CCN(Cc2ccccc2)CC1
InChIKey: VPUCFTPWWMDXSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 414.6, ALogP 5.4, HBA 3, HBD 1, PSA 44.28, QED 0.56
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)CN(O)C=O)C(C)(C)C
InChIKey: GILOWDUYWNRZHD-HZPDHXFCSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition against Escherichia coli peptide deformylase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 363.46, ALogP 1.31, HBA 4, HBD 2, PSA 89.95, QED 0.41
Compound (SMILES): CC/C(=N\N=C(\N)S)c1cccc(F)c1
InChIKey: TWPXQMDEDYHABH-UKTHLTGXSA-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 225.29, ALogP 2.18, HBA 2, HBD 2, PSA 50.74, QED 0.35
Compound (SMILES): CC/C(=N\N=C(\N)S)c1cccc(C(F)(F)F)c1
InChIKey: SYTBLVLIYLABPS-CXUHLZMHSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 275.3, ALogP 3.06, HBA 2, HBD 2, PSA 50.74, QED 0.38
Compound (SMILES): N#Cc1c(NC(=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc2Cl)sc2c1CCC2
InChIKey: GSSXFSFSSKSNJE-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 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 457.96, ALogP 4.81, HBA 5, HBD 2, PSA 99.06, QED 0.57
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)c4c(cc3nc2-1)OCO4
InChIKey: IUEWJJAAIDMQGL-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 407.38, ALogP 1.39, HBA 9, HBD 2, PSA 125.9, QED 0.36
Compound (SMILES): CCCCCCCCCCCCOc1cccc(C(=O)c2c(C(=O)O)n(C)c3ccccc23)c1
InChIKey: PPGPJRPUPZGQLM-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 463.62, ALogP 7.41, HBA 4, HBD 1, PSA 68.53, QED 0.19
Compound (SMILES): O=[N+]([O-])c1ccc(B(O)O)cc1
InChIKey: NSFJAFZHYOAMHL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH assessed as [3H]arachidonoylethanolamide hydrolysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 166.93
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cccnc2-1
InChIKey: SWPAFTNGLCVMGS-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.3, ALogP 0.93, HBA 6, HBD 1, PSA 81.42, QED 0.68
Compound (SMILES): COc1ccc(C(=O)NC(C)C(=O)NO)cc1OC1CCCC1
InChIKey: GACGDQDYWVSBEL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Evaluated in vitro for its inhibitory activity on unpurified recombinant Phosphodiesterase type 4A (PDE4A).
Measurement: IC50 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 322.36, ALogP 1.64, HBA 5, HBD 3, PSA 96.89, QED 0.55
Compound (SMILES): O=C(NCCc1cccs1)NS(=O)(=O)c1ccccc1-c1ccc(CN2Cc3ccccc3CCc3ccccc32)cc1
InChIKey: NUZVIMOJUYSBHU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human EP1 receptor.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 607.8, ALogP 6.95, HBA 5, HBD 2, PSA 78.51, QED 0.2
Compound (SMILES): O=C(NCCc1cccs1)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(=O)c3ccccc3c3ccccc32)cc1
InChIKey: QGNHTLCLXQCVCD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human EP1 receptor.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 593.73, ALogP 6.16, HBA 6, HBD 2, PSA 97.27, QED 0.21
Compound (SMILES): CN(C(=O)NCCc1ccccc1)S(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: YEDBSESWZXGQAJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human EP1 receptor.
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 629.78, ALogP 6.87, HBA 4, HBD 1, PSA 86.79, QED 0.2
Compound (SMILES): C[C@H](NC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)c1ccccc1
InChIKey: PSUDCTAAYXAZSG-SANMLTNESA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human EP1 receptor.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 615.76, ALogP 7.05, HBA 4, HBD 2, PSA 95.58, QED 0.21
Compound (SMILES): NC(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: JFSVPFIOVGIBHH-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 590.49, ALogP 3.72, HBA 5, HBD 3, PSA 146.87, QED 0.35
Compound (SMILES): C/C(=N\N=C(\N)S)c1cccc(Br)c1
InChIKey: WJQYKRIBWNZUHM-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 272.17, ALogP 2.42, HBA 2, HBD 2, PSA 50.74, QED 0.37
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCCCCCCCCCC(=O)O)c2ccccc12
InChIKey: QWHCTCIUMHEQEI-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 527.75, ALogP 9.04, HBA 4, HBD 2, PSA 96.6, QED 0.11
Compound (SMILES): Cc1nc(O)n(C2CCN(Cc3ccccc3)CC2)c1-c1ccccc1
InChIKey: ONVAFCPNRHAADQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 347.46, ALogP 4.4, HBA 4, HBD 1, PSA 41.29, QED 0.76
Compound (SMILES): NC(=O)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: ANUWWIQYOYPMTQ-VIZOYTHASA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of N-terminal FLAG-tagged human PRMT5 using histone H4 substrate incubated fro 60 mins
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 263.68, ALogP 2.6, HBA 3, HBD 2, PSA 80.62, QED 0.66
Compound (SMILES): NC(=O)N/N=C/c1ccc(-c2cccc(Cl)c2)o1
InChIKey: VIFFSHUJAPURHF-VIZOYTHASA-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 263.68, ALogP 2.6, HBA 3, HBD 2, PSA 80.62, QED 0.66
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)N4CCC(N5CCCCC5)CC4)ccc3nc2-1
InChIKey: KUDUHLYXWIVQRQ-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 558.64, ALogP 3.53, HBA 9, HBD 1, PSA 114.2, QED 0.38
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(C)c2ccc(F)cc12
InChIKey: IXBJOOPSVVXFMR-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 375.48, ALogP 6.12, HBA 3, HBD 1, PSA 59.3, QED 0.36
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)c(Br)cc(Br)c3nc2-1
InChIKey: PICPSKWVHZMYTK-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.17, ALogP 3.19, HBA 7, HBD 2, PSA 107.44, QED 0.29
Compound (SMILES): O=C1OCc2c(cc3n(c2=O)Cc2cc4ccccc4nc2-3)C1(O)CCO
InChIKey: CCBXXGSAGQNXHX-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 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 364.36, ALogP 1.05, HBA 7, HBD 2, PSA 101.65, QED 0.52
Compound (SMILES): CC/C(=N\NC(N)=O)c1cccc(Cl)c1
InChIKey: LDORTGYOGYGAPI-UKTHLTGXSA-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 225.68, ALogP 2.12, HBA 2, HBD 2, PSA 67.48, QED 0.6
Compound (SMILES): CC/C(=N\NC(N)=O)c1cccc(C(F)(F)F)c1
InChIKey: RJANLDIERXIQOX-CXUHLZMHSA-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 259.23, ALogP 2.49, HBA 2, HBD 2, PSA 67.48, QED 0.64
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)ccc3nc2-1
InChIKey: NCQUZXOIBJJVOM-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 366.35, ALogP 2.22, HBA 6, HBD 1, PSA 81.42, QED 0.52
Compound (SMILES): N/C(S)=N/N=C/c1cccc(Br)c1
InChIKey: FGGWIXJNLRDBPW-VZUCSPMQSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 258.14, ALogP 2.03, HBA 2, HBD 2, PSA 50.74, QED 0.36
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1C
InChIKey: KIKWDDIOTKEEMS-AREMUKBSSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 550.59, ALogP 4.01, HBA 5, HBD 2, PSA 112.26, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VZFYSSABILOIGC-IQGCOZKPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards cloned human Opioid receptor kappa 1 in CHO cell membranes.
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1401.73
Compound (SMILES): O=C(CN1CCC(Cc2ccccc2)CC1)Nc1ccc(-c2ccccc2)nn1
InChIKey: BABOAIFXWUHTHJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 386.5, ALogP 4.04, HBA 4, HBD 1, PSA 58.12, QED 0.69
Compound (SMILES): COc1ccc(-c2cccc(NC3=NCCN3)c2C)cc1
InChIKey: LOCCDPNLLQYPPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-CT binding to 5-hydroxytryptamine 7 receptor of rat cortical membranes
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 281.36, ALogP 3.04, HBA 4, HBD 2, PSA 45.65, QED 0.91
Compound (SMILES): COc1ccc(-c2c(CO)c(CO)cc3cc(OC)c(OC)cc23)cc1OC
InChIKey: XLIGEVMSLRBZGG-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 384.43, ALogP 3.53, HBA 6, HBD 2, PSA 77.38, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: NEDZZCNAWAJSNV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human EP1 receptor.
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 567.71, ALogP 6.09, HBA 4, HBD 2, PSA 95.58, QED 0.31
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: YDEUXSDMLVTWAP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human EP1 receptor.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 567.71, ALogP 6.09, HBA 4, HBD 2, PSA 95.58, QED 0.25
Compound (SMILES): O=C(NCCc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: SUPSIBIAKFFGJM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human EP1 receptor.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 615.76, ALogP 6.53, HBA 4, HBD 2, PSA 95.58, QED 0.21
Compound (SMILES): O=C(NCc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: RSQUCGOTNBPZPO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human EP1 receptor.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 601.73, ALogP 6.49, HBA 4, HBD 2, PSA 95.58, QED 0.22
Compound (SMILES): O=C(CCc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: NUCNJYCZNTUPLB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human EP1 receptor.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 600.74, ALogP 6.74, HBA 4, HBD 1, PSA 83.55, QED 0.21
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)OCc1ccccc1
InChIKey: CSZADZYBWYEVEJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human EP1 receptor.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 602.71, ALogP 6.91, HBA 5, HBD 1, PSA 92.78, QED 0.22
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21
InChIKey: WSPOMRSOLSGNFJ-VGOFMYFVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CC/C(=N\NC(N)=O)c1cccc(Br)c1
InChIKey: LPPSCVHLIWHBAD-UKTHLTGXSA-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 270.13, ALogP 2.23, HBA 2, HBD 2, PSA 67.48, QED 0.64
Compound (SMILES): S=C(NCc1ccco1)N1CCC(c2cccc(Br)c2)=N1
InChIKey: UNNMFHPMAUPGIQ-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 364.27, ALogP 3.53, HBA 3, HBD 1, PSA 40.77, QED 0.85
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc(C(F)(F)F)c(-n4ccnc4)cc3n2n1
InChIKey: YWKYNUHGGDTCRD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 (high affinity) of rat cortical synaptic membranes by using [3H]Gly as radioligand
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 392.3, ALogP 2.36, HBA 9, HBD 1, PSA 107.43, QED 0.53
Compound (SMILES): C/C(=N\N=C(\N)S)c1cccc(C(F)(F)F)c1
InChIKey: TZKDKVOAUCBYJK-GIDUJCDVSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 261.27, ALogP 2.67, HBA 2, HBD 2, PSA 50.74, QED 0.37
Compound (SMILES): N=C(S)N/N=C/c1cccc(C(F)(F)F)c1
InChIKey: GDIMOASDCOFPTD-LHHJGKSTSA-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 247.25, ALogP 2.49, HBA 2, HBD 3, PSA 48.24, QED 0.32
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1C
InChIKey: PPRGGQATMMRENB-RUZDIDTESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 525.58, ALogP 4.14, HBA 4, HBD 2, PSA 88.47, QED 0.53
Compound (SMILES): NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: SCCPDJAQCXWPTF-VKHMYHEASA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63424
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing LLC-PK1 cells
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 190.16, ALogP -2.01, HBA 4, HBD 4, PSA 129.72, QED 0.4
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(C(=O)O)ccc3nc2-1
InChIKey: SJEVFPQEARWJCK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.37, ALogP 1.78, HBA 7, HBD 2, PSA 118.72, QED 0.5
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)cccc3nc2-1
InChIKey: LCZZWLIDINBPRC-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 364.36, ALogP 1.79, HBA 7, HBD 2, PSA 101.65, QED 0.5
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(C)c2ccc([N+](=O)[O-])cc12
InChIKey: GUIUXUZXFFAVFS-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 402.49, ALogP 5.89, HBA 5, HBD 1, PSA 102.44, QED 0.19