lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCC(c1ccc(O)cc1)C2
InChIKey: FYCZJQNQTRZJRM-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 592.53, ALogP 5.18, HBA 7, HBD 2, PSA 119.73, QED 0.42
Compound (SMILES): CCCCCCCCCCOc1cccc(CCC(=O)c2c(C(=O)O)n(C)c3ccccc23)c1
InChIKey: WWLZFTGMRWDZKT-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 463.62, ALogP 7.21, HBA 4, HBD 1, PSA 68.53, QED 0.19
Compound (SMILES): CCCCCCCCCCOc1ccccc1CCC(=O)c1c(C(=O)O)n(C)c2ccccc12
InChIKey: YHIDMRRUVOAKCO-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 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 463.62, ALogP 7.21, HBA 4, HBD 1, PSA 68.53, QED 0.19
Compound (SMILES): CCCCCCCCCCOc1ccc(CC(=O)c2c(C(=O)O)n(C)c3ccccc23)cc1
InChIKey: UDOAEWYITYDTLN-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): CCCCCCCCCCOc1cccc(CC(=O)c2c(C(=O)O)n(C)c3ccccc23)c1
InChIKey: FTQIISMAQQTIOF-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 449.59, ALogP 6.82, HBA 4, HBD 1, PSA 68.53, QED 0.22
Compound (SMILES): CCCn1c(=O)c2nc(C3CCC(OC(=O)CBr)C3)[nH]c2n(CCC)c1=O
InChIKey: DHSWQSKKSQHZGX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.33, ALogP 2.28, HBA 7, HBD 1, PSA 98.98, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CCCCNCCCCN)C(=O)O
InChIKey: QOMWTFAFMDSEDH-ULQDDVLXSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 459.59, ALogP -0.22, HBA 7, HBD 7, PSA 196.87, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: YBJFLDODKPSJPR-AVGNSLFASA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 388.47, ALogP -0.59, HBA 6, HBD 6, PSA 184.84, QED 0.21
Compound (SMILES): CC/C(=N\N=C(/S)Nc1ccccc1)c1cccc(Br)c1
InChIKey: CKMWSJFHRLRPBO-XDJHFCHBSA-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 362.3, ALogP 4.96, HBA 2, HBD 2, PSA 36.75, QED 0.34
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc([N+](=O)[O-])c(NC(C)=O)cc3n2n1
InChIKey: OCDABXPSFUOQGH-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 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 360.29, ALogP 1.03, HBA 10, HBD 2, PSA 161.85, QED 0.39
Compound (SMILES): CCc1cc2cc3ccccc3cc2cc1CC(=O)C(F)(F)F
InChIKey: YKLGSCNKMMTEHW-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.32, ALogP 5.23, HBA 1, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): Clc1ccc(OCc2nc3c(OCCCC4CCNCC4)cccc3n2CCCC2CCCNC2)cc1
InChIKey: QLXBJIWDROVPHJ-UHFFFAOYSA-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 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 525.14, ALogP 6.21, HBA 6, HBD 2, PSA 60.34, QED 0.28
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCCO4
InChIKey: HBLFZGVLEXZEFR-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 406.39, ALogP 1.85, HBA 8, HBD 1, PSA 99.88, QED 0.48
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCCCCCC(=O)O)c2ccccc12
InChIKey: MSMZPDKPLAGMBC-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 471.64, ALogP 7.48, HBA 4, HBD 2, PSA 96.6, QED 0.16
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2CN)CCC3)c1
InChIKey: BAIVDVSLPPEYAA-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 442.01, ALogP 3.63, HBA 5, HBD 2, PSA 92.5, QED 0.69
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(Cc2ccc(/C=C/C(=O)O)cc2)c2ccccc12
InChIKey: JQBOSYARKJNTTR-QZQOTICOSA-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 503.64, ALogP 7.59, HBA 4, HBD 2, PSA 96.6, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CCCCNCCCN)C(=O)O
InChIKey: YFFPGILLFURGLT-JYJNAYRXSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 445.56, ALogP -0.61, HBA 7, HBD 7, PSA 196.87, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CCCN)C(=O)O
InChIKey: NZQGXDSCMFIXES-SRVKXCTJSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 374.44, ALogP -0.98, HBA 6, HBD 6, PSA 184.84, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: AUIUPLGGDKKRNX-SRVKXCTJSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 416.48, ALogP -1.67, HBA 6, HBD 7, PSA 223.22, QED 0.1
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(OC)cccc3nc2-1
InChIKey: XVMZDZFTCKLZTF-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.38, ALogP 2.09, HBA 7, HBD 1, PSA 90.65, QED 0.54
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N(C)C
InChIKey: BZHKKEKOFWERJJ-MOPGFXCFSA-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 435.52, ALogP 1.74, HBA 6, HBD 2, PSA 116.25, QED 0.2
Compound (SMILES): CNNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: ABGHTQVGZLITLA-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 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 409.7, ALogP 4.67, HBA 4, HBD 2, PSA 58.95, QED 0.62
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: JYQBRJJAFMVZCM-KGLIPLIRSA-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 329.44, ALogP 1.26, HBA 4, HBD 2, PSA 89.95, QED 0.34
Compound (SMILES): O=C1OCc2c(cc3n(c2=O)Cc2cc4ccccc4nc2-3)C1(O)CCBr
InChIKey: MAQYQWZDOMEUJC-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 427.25, ALogP 2.45, HBA 6, HBD 1, PSA 81.42, QED 0.39
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(Cl)c4c(cc3nc2-1)OCO4
InChIKey: AQSRKNJFNKOMDG-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 426.81, ALogP 2.46, HBA 8, HBD 1, PSA 99.88, QED 0.47
Compound (SMILES): N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCC(c1ccccc1)C2
InChIKey: RFBHGTAROUPZGA-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 576.53, ALogP 5.47, HBA 6, HBD 1, PSA 99.5, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: XGGONOBOZIOZOA-GUBZILKMSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 347.37, ALogP -1.73, HBA 6, HBD 6, PSA 179.05, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CCN)C(=O)O
InChIKey: APCWUTMJBRRZIT-DCAQKATOSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 360.41, ALogP -1.37, HBA 6, HBD 6, PSA 184.84, QED 0.25
Compound (SMILES): CCC(O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3c(N)cccc3nc1-2.[Na+]
InChIKey: YXCNTVOJVSGRHA-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 381.39, ALogP 1.18, HBA 7, HBD 4, PSA 138.67, QED 0.39
Compound (SMILES): CC1CN(C(=N)S)N=C1c1cccc(Br)c1
InChIKey: TUTYQOJCTUPRCE-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 298.21, ALogP 2.97, HBA 2, HBD 2, PSA 39.45, QED 0.47
Compound (SMILES): NC(=S)N1CCC(c2cccc(Br)c2)=N1
InChIKey: FTQFCUZTYFDQCL-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 284.18, ALogP 2.1, HBA 2, HBD 1, PSA 41.62, QED 0.8
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1c(C(=O)NO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MCHQWZGOSNWJTQ-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 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 396.66, ALogP 4.93, HBA 4, HBD 2, PSA 67.15, QED 0.49
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccn3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: LUQNTQZWQQXMQY-OZXSUGGESA-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 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 562.48, ALogP 4.41, HBA 5, HBD 2, PSA 116.67, QED 0.42
Compound (SMILES): CSc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: SATRONDTGPPWOY-CUBQBAPOSA-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 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 607.58, ALogP 5.74, HBA 5, HBD 2, PSA 103.78, QED 0.3
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](C)C(=O)N(C)C
InChIKey: ZSFPBWBUNKDNCL-WDEREUQCSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 287.36, ALogP 0.23, HBA 4, HBD 2, PSA 89.95, QED 0.36
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)C
InChIKey: BFCDXMPKRUBSTD-OLZOCXBDSA-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 315.41, ALogP 0.87, HBA 4, HBD 2, PSA 89.95, QED 0.36
Compound (SMILES): C/C(=N\N=C(\N)S)c1ccc(Br)s1
InChIKey: XBLYFFCQPGMTDA-ONNFQVAWSA-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 278.2, ALogP 2.48, HBA 3, HBD 2, PSA 50.74, QED 0.37
Compound (SMILES): C/C(=N\N=C(\N)S)c1ccc(Cl)s1
InChIKey: APCFEGJUKJTYCB-ONNFQVAWSA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 233.75, ALogP 2.37, HBA 3, HBD 2, PSA 50.74, QED 0.35
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3c(O)cccc3O)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: OYRUZFJXLJQJNA-IDISGSTGSA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 593.49, ALogP 4.43, HBA 6, HBD 4, PSA 144.24, QED 0.3
Compound (SMILES): COc1cccc(C#N)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: UKDPVOZZLJCIKT-OUTSHDOLSA-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 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 616.52, ALogP 4.9, HBA 6, HBD 2, PSA 136.8, QED 0.35
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: XWFVMFCPRNQHFS-OFOQQJIRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for the ability to inhibit HIV-1 protease
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 592.8, ALogP 1.96, HBA 8, HBD 3, PSA 128.28, QED 0.38
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCSCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: MKHHRMQNGQGAQQ-MUPNWXRXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for the ability to inhibit HIV-1 protease
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 652.92, ALogP 2.69, HBA 9, HBD 3, PSA 128.28, QED 0.35
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CC(c4ccccc4)C3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: CZFIMHWLICRIED-AAYATXMLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for the ability to inhibit HIV-1 protease
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 682.93, ALogP 3.74, HBA 8, HBD 3, PSA 128.28, QED 0.33
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)-c1ccccc1-2
InChIKey: JUXYQVLOCMVIJF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Compound was evaluated for binding affinity against Dopamine receptor D1 transfected in CHO cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 480.44, ALogP 5.97, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): CCCCOC[C@@H]1CC=CC[C@H]1COCCCC(=O)C(F)(F)F
InChIKey: KFBUHNDQDVQDGC-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 336.39, ALogP 4.31, HBA 3, HBD 0, PSA 35.53, QED 0.42
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: HRRFQNORLZCSAX-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 461.57, ALogP 2.78, HBA 7, HBD 1, PSA 108.73, QED 0.71
Compound (SMILES): COc1cccc(C(CCN2CCC(c3ccccc3)CC2)CN(C)S(=O)(=O)c2ccccc2)c1
InChIKey: PJJZULVPTBLADB-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): C/C(=N\N=C(\N)S)c1ccc(Cl)c(Cl)c1
InChIKey: WLYQLQVFJXFMJD-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 262.17, ALogP 2.96, HBA 2, HBD 2, PSA 50.74, QED 0.37
Compound (SMILES): N/C(S)=N/N=C/c1ccc(Cl)c(Cl)c1
InChIKey: OMVGKAWQTXZISA-UUILKARUSA-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 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 248.14, ALogP 2.57, HBA 2, HBD 2, PSA 50.74, QED 0.36
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against potassium channel HERG
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CN(CC(CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: SZESKYUCLVPQFH-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 591.63, ALogP 5.94, HBA 4, HBD 0, PSA 63.68, QED 0.3
Compound (SMILES): CN(CC(CCN1CCC(c2ccccc2)CC1)c1cccc(-c2ccccc2)c1)S(=O)(=O)c1ccccc1
InChIKey: GFYFUKZWQWQUTL-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 538.76, ALogP 7.03, HBA 3, HBD 0, PSA 40.62, QED 0.22
Compound (SMILES): O=C(CCCCCc1ccccc1)C(F)(F)F
InChIKey: OYIOJJUJKLHWGM-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 244.26, ALogP 3.92, HBA 1, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): Cc1ncccc1CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: TWYWYAQDLCIHEK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillation counting method
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 415.97, ALogP 5.63, HBA 3, HBD 0, PSA 29.02, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)C(F)(F)F
InChIKey: LKXJGCHERZYPOU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 258.28, ALogP 4.31, HBA 1, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): O=C(CCCCCCCc1ccccc1)C(F)(F)F
InChIKey: BAGRIDDIIFOCBK-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 272.31, ALogP 4.7, HBA 1, HBD 0, PSA 17.07, QED 0.63
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CCCCN)C(=O)N(C)C
InChIKey: NBFABSIKTGZLGW-KGLIPLIRSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.46, ALogP 0.34, HBA 5, HBD 3, PSA 115.97, QED 0.19
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CN1C=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3)CC2)[C@H](c2ccc(F)c(F)c2)NC1=O
InChIKey: LDXAPIWITLZXNM-DEOSSOPVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 511.55, ALogP 3.75, HBA 4, HBD 2, PSA 88.47, QED 0.55
Compound (SMILES): CCOc1cc2cc(CO)c(CO)c(C3=CCN(CCOC)C(=O)C3)c2cc1OCC
InChIKey: GYWUGVJOJQNFHF-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 429.51, ALogP 2.88, HBA 6, HBD 2, PSA 88.46, QED 0.6
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: XFSXUKMVZRPFEB-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 460.58, ALogP 2.45, HBA 7, HBD 1, PSA 102.74, QED 0.74
Compound (SMILES): O=C([O-])P(=O)([O-])Oc1ccccc1.[Na+].[Na+]
InChIKey: YGCVASWGVZFMHT-UHFFFAOYSA-L
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 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 202.1, ALogP 1.93, HBA 3, HBD 2, PSA 83.83, QED 0.73
Compound (SMILES): COc1ccc(OP(=O)([O-])C(=O)[O-])cc1.[Na+].[Na+]
InChIKey: QDIDUOSAQJRUJI-UHFFFAOYSA-L
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 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 232.13, ALogP 1.94, HBA 4, HBD 2, PSA 93.06, QED 0.77
Compound (SMILES): Cc1ccc(OP(=O)([O-])C(=O)[O-])cc1.[Na+].[Na+]
InChIKey: XBZLJOFUUIKMAO-UHFFFAOYSA-L
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 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 216.13, ALogP 2.24, HBA 3, HBD 2, PSA 83.83, QED 0.76
Compound (SMILES): COc1ccc2c(-c3cc(OC)c(OC)c(OC)c3)c(CO)c(CO)cc2c1
InChIKey: SRVNQPFSGYJCGC-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.43, ALogP 3.53, HBA 6, HBD 2, PSA 77.38, QED 0.65
Compound (SMILES): CN(CC(CCN1CCC(c2ccccc2)CC1)c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIKey: BVIVJZQNXCSKJB-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 530.66, ALogP 6.38, HBA 3, HBD 0, PSA 40.62, QED 0.32
Compound (SMILES): Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN(Cc2ccncc2)CC1
InChIKey: DPLBHZUJBZSUAV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillation counting method
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.94, ALogP 5.33, HBA 3, HBD 0, PSA 29.02, QED 0.58
Compound (SMILES): COc1cc2cc(CO)c(CO)cc2cc1OC
InChIKey: AMAQTFPYDZAGJO-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.28, ALogP 1.84, HBA 4, HBD 2, PSA 58.92, QED 0.87
Compound (SMILES): COc1cc2cc(CO)c(CO)c(-c3cc(NC(C)=O)c(OC)c(OC)c3)c2cc1OC
InChIKey: QMORCHDFEGGWJD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 441.48, ALogP 3.48, HBA 7, HBD 3, PSA 106.48, QED 0.49
Compound (SMILES): Cc1ccc(C(CCN2CCC(c3ccccc3)CC2)CN(C)S(=O)(=O)c2ccccc2)cc1
InChIKey: FGXNHQMRYZXGMJ-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 476.69, ALogP 5.67, HBA 3, HBD 0, PSA 40.62, QED 0.4
Compound (SMILES): CCCCCCc1ccccc1CCCCCC(=O)C(F)(F)F
InChIKey: ZISUMJOTBUBQRY-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.42, ALogP 6.04, HBA 1, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: MYUYYJFZKXHBBD-HSZRJFAPSA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 469.54, ALogP 3.37, HBA 4, HBD 3, PSA 86.36, QED 0.54
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)C
InChIKey: GDGSZLJBTFHRBQ-SJORKVTESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 369.51, ALogP 2.18, HBA 4, HBD 2, PSA 89.95, QED 0.33
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-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 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3S(C)(=O)=O)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZNLSNWBYZFYQKK-CUBQBAPOSA-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 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 639.58, ALogP 4.42, HBA 6, HBD 2, PSA 137.92, QED 0.35
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C(C)C)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: OBYKBHXLZYEYIL-OFOQQJIRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for the ability to inhibit HIV-1 protease
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 594.82, ALogP 2.21, HBA 8, HBD 3, PSA 128.28, QED 0.38
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCOCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: CDPHXFOTSPZQDA-MUPNWXRXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for the ability to inhibit HIV-1 protease
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 636.86, ALogP 1.98, HBA 9, HBD 3, PSA 137.51, QED 0.35
Compound (SMILES): CCSC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: FOLCTHHRJAVGAG-NWDGAFQWSA-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 347.48, ALogP 0.82, HBA 5, HBD 2, PSA 89.95, QED 0.37
Compound (SMILES): CC#CC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: RCUPYFRNUKRDRN-CHWSQXEVSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition against Escherichia coli peptide deformylase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 325.41, ALogP 0.48, HBA 4, HBD 2, PSA 89.95, QED 0.31
Compound (SMILES): Clc1ccc(OCc2nc3c(OCCC4CCNCC4)cccc3n2CCCC2CCCNC2)cc1
InChIKey: JLWLQSJTQMABLN-UHFFFAOYSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 511.11, ALogP 5.82, HBA 6, HBD 2, PSA 60.34, QED 0.34
Compound (SMILES): CN(C)CCCNc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: YYWNHAAWIVOXHA-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 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 517.68, ALogP 2.75, HBA 8, HBD 2, PSA 114.77, QED 0.49
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(Cl)c(Cl)ccc3nc2-1
InChIKey: MZHSSRWJICOTII-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.25, ALogP 3.39, HBA 6, HBD 1, PSA 81.42, QED 0.48
Compound (SMILES): CCc1cccc(C(CCN2CCC(c3ccccc3)CC2)CN(C)S(=O)(=O)c2ccccc2)c1
InChIKey: DVWBDZAUHCXGNF-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 490.71, ALogP 5.92, HBA 3, HBD 0, PSA 40.62, QED 0.35
Compound (SMILES): CCCCCC(=O)C(F)(F)F
InChIKey: IEERMGHTUVPIFB-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 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 168.16, ALogP 2.7, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): CCCCCCC(=O)C(F)(F)F
InChIKey: DPXNESFWZZBKJM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 182.19, ALogP 3.09, HBA 1, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): CCCCCCCC(=O)C(F)(F)F
InChIKey: NDQOKFMZSIKVBG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 196.21, ALogP 3.48, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCC3)c1
InChIKey: MZCDQILVXXIMEV-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 437.97, ALogP 4.04, HBA 5, HBD 1, PSA 90.27, QED 0.74
Compound (SMILES): N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)sc2c1CCCCC2
InChIKey: BKFNUNHZDUVMIV-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 480.01, ALogP 3.82, HBA 6, HBD 1, PSA 99.5, QED 0.67
Compound (SMILES): N#Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)sc2c1CCC2
InChIKey: VVWOUHADCOTWCX-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 417.51, ALogP 2.38, HBA 6, HBD 1, PSA 99.5, QED 0.82
Compound (SMILES): CC(COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1sc2c(c1C#N)CCC2)c1ccccc1
InChIKey: PLOHSNLFBXLCDT-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 551.69, ALogP 4.56, HBA 7, HBD 1, PSA 108.73, QED 0.44
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CC(=O)O)c2ccccc12
InChIKey: HXJCHLZYJWXGPQ-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 401.5, ALogP 5.53, HBA 4, HBD 2, PSA 96.6, QED 0.32
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(Br)ccc3nc2-1
InChIKey: JXXYQDITBGSAMV-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 427.25, ALogP 2.84, HBA 6, HBD 1, PSA 81.42, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: LSSCUUZYHOFSDS-GUBZILKMSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 331.37, ALogP -0.7, HBA 5, HBD 5, PSA 158.82, QED 0.35
Compound (SMILES): C#CCN(N)Cc1ccccc1
InChIKey: FHZQYWSEDKFBLY-UHFFFAOYSA-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 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 160.22, ALogP 1, HBA 2, HBD 1, PSA 29.26, QED 0.41
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)NCCN)C1
InChIKey: LZHOBSTWTIKCGR-NDEPHWFRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 550.75, ALogP 4.81, HBA 4, HBD 2, PSA 102.22, QED 0.35
Compound (SMILES): CCCN1CCN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)[C@H](C(=O)NC(C)(C)C)C1
InChIKey: KIUZLKJJOFIWAW-OFOQQJIRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for the ability to inhibit HIV-1 protease
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 594.82, ALogP 2.21, HBA 8, HBD 3, PSA 128.28, QED 0.36
Compound (SMILES): CCCCCCCCN1CCN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)[C@H](C(=O)NC(C)(C)C)C1
InChIKey: ODUDZQZUKNNLMD-PCYHVKPNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for the ability to inhibit HIV-1 protease
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 664.95, ALogP 4.16, HBA 8, HBD 3, PSA 128.28, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: ZMEBUTVJAGSXAU-RRDHAXPNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)
Measurement: Kd = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1037.19
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: FKGMYQLIIAUAEG-WAYDFHHGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)
Measurement: Kd = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 981.08, ALogP -0.48, HBA 11, HBD 14, PSA 391.43, QED 0.02
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: DCJYUKWGMKQHGE-UDZUZDSLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme (ACE) in Bothrops jararaca venom
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 629.72, ALogP -0.42, HBA 8, HBD 8, PSA 250.04, QED 0.1
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)NCC(=O)O)C1
InChIKey: MSECWNMVFATCEZ-MHZLTWQESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 565.72, ALogP 4.93, HBA 4, HBD 2, PSA 113.5, QED 0.33
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)NCCN(C)C)C1
InChIKey: MZGOTFSCFZHBNK-PMERELPUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 578.8, ALogP 5.41, HBA 4, HBD 1, PSA 79.44, QED 0.3
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)NCCCN(CC)CC)C1
InChIKey: YPROEHWVHUDTQP-XIFFEERXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 620.88, ALogP 6.58, HBA 4, HBD 1, PSA 79.44, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)O
InChIKey: FAIJOLLBIRKGMK-YNYTUOIJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)
Measurement: Kd = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 1009.16
Compound (SMILES): Cc1c(NC2=NCCN2)cccc1-c1cccc(F)c1
InChIKey: UOQUQVMHGWHSFE-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 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 269.32, ALogP 3.17, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc(C(F)(F)F)c([N+](=O)[O-])cc3n2n1
InChIKey: OOBDJICWKJLCKX-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 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 371.23, ALogP 2.09, HBA 9, HBD 1, PSA 132.75, QED 0.42
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc(C(F)(F)F)c(N4C(=O)C=C(C=O)C4=O)cc3n2n1
InChIKey: AZQPHDQNLFDMMQ-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 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 449.3, ALogP 1.18, HBA 10, HBD 1, PSA 144.06, QED 0.27
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(C)Nc2sc3c(c2C#N)CCC3)c1
InChIKey: YGHIZOURQQVFII-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 438.02, ALogP 4.97, HBA 5, HBD 1, PSA 73.2, QED 0.66
Compound (SMILES): NCCCCCCCCc1c[nH]cn1
InChIKey: IXZDLPYKIIELLK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory activity against human Histamine H1 receptor
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 195.31, ALogP 2.25, HBA 2, HBD 2, PSA 54.7, QED 0.63
Compound (SMILES): NCCCCCCc1c[nH]cn1
InChIKey: QDMPFGBUXBHFTH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membranes of SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 167.26, ALogP 1.47, HBA 2, HBD 2, PSA 54.7, QED 0.63