lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccccc1)c1ccccc1
InChIKey: RWCCWEUUXYIKHB-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 182.22, ALogP 2.92, HBA 1, HBD 0, PSA 17.07, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCCCCC)c2ccccc12
InChIKey: YNTLOOSZTQPCCS-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibitory activity against cPLA2 (cytosolic Phospholipase A2) by measuring the calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 511.79, ALogP 10.36, HBA 3, HBD 1, PSA 59.3, QED 0.12
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
InChIKey: HAWSQZCWOQZXHI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.36, ALogP 1.79, HBA 7, HBD 2, PSA 101.65, QED 0.5
Compound (SMILES): COc1ccc(C2=NOC(C)(C(=O)NO)C2)cc1OC1CCCC1
InChIKey: SKSQSCQKTAQENI-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 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 334.37, ALogP 2.41, HBA 6, HBD 2, PSA 89.38, QED 0.64
Compound (SMILES): CC/C(=N\N=C(/S)Nc1ccc(C(F)(F)F)cc1)c1cccc(Br)c1
InChIKey: QNFDDBVENTZDKA-HZHRSRAPSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.29, ALogP 5.98, HBA 2, HBD 2, PSA 36.75, QED 0.27
Compound (SMILES): S=C(NCCN1CCOCC1)N1CCC(c2cccc(Br)c2)=N1
InChIKey: QVAOEMADHHLRIV-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 397.34, ALogP 2.07, HBA 4, HBD 1, PSA 40.1, QED 0.79
Compound (SMILES): CN1C=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC1=O
InChIKey: YKHANSHTGFUQLD-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 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 536.56, ALogP 3.62, HBA 5, HBD 2, PSA 112.26, QED 0.53
Compound (SMILES): C/C(=N\N=C(\N)S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IDYOAOPEFKVUMV-PTXOJBNSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 329.27, ALogP 3.69, HBA 2, HBD 2, PSA 50.74, QED 0.28
Compound (SMILES): CC/C(=N\NC(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RWGCHLNCPOOTPA-AWQFTUOYSA-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 327.23, ALogP 3.51, HBA 2, HBD 2, PSA 67.48, QED 0.5
Compound (SMILES): CC/C(=N\NC(N)=O)c1ccc(Cl)c(Cl)c1
InChIKey: NLQPPJBKYADNSY-NTEUORMPSA-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 260.12, ALogP 2.78, HBA 2, HBD 2, PSA 67.48, QED 0.64
Compound (SMILES): FC(F)(F)c1ccc(NC(=S)N2CCC(c3cccc(Br)c3)=N2)cc1
InChIKey: IBENKAFBRHHJPR-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 428.28, ALogP 5.27, HBA 2, HBD 1, PSA 27.63, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCCCCCC)c2ccccc12
InChIKey: RQMSZACEKSCVBD-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 525.82, ALogP 10.75, HBA 3, HBD 1, PSA 59.3, QED 0.11
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-LKYFVMGBSA-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1401.73
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(Cl)cccc3nc2-1
InChIKey: JAIAKOFIBHDLCA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 382.8, ALogP 2.73, HBA 6, HBD 1, PSA 81.42, QED 0.51
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(CSCc3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1
InChIKey: QQUXZUFSDIOIFJ-HTXNQAPBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against LTB4 receptors in human PMNs
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 563.72, ALogP 7.28, HBA 6, HBD 2, PSA 105.95, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCCCCCCC(=O)O)c2ccccc12
InChIKey: LVQPWIBNLQKFSY-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 569.83, ALogP 10.21, HBA 4, HBD 2, PSA 96.6, QED 0.09
Compound (SMILES): Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN(Cc2cccnc2)CC1
InChIKey: MZJXUYYNFBBLSG-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.94, ALogP 5.33, HBA 3, HBD 0, PSA 29.02, QED 0.58
Compound (SMILES): CN(CC(CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIKey: MVXCEIDCOZCEAI-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 573.18, ALogP 4.96, HBA 5, HBD 0, PSA 74.76, QED 0.38
Compound (SMILES): CCCCCCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: TZIVKDRZZOSUDX-IAGOWNOFSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition against Escherichia coli peptide deformylase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.55, ALogP 2.82, HBA 4, HBD 2, PSA 89.95, QED 0.22
Compound (SMILES): CCCCCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: SGDFVYSADXSAAI-HZPDHXFCSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition against Escherichia coli peptide deformylase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.52, ALogP 2.43, HBA 4, HBD 2, PSA 89.95, QED 0.24
Compound (SMILES): Cc1ccncc1CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: XPQNTXBVLBUXAM-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 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 415.97, ALogP 5.63, HBA 3, HBD 0, PSA 29.02, QED 0.54
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)C(F)(F)F
InChIKey: SOJGXPSMVNTNQL-MDZDMXLPSA-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 334.47, ALogP 7.16, HBA 1, HBD 0, PSA 17.07, QED 0.23
Compound (SMILES): Cn1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: POGDPKCNXXTDJW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 251.72, ALogP 2.37, HBA 5, HBD 1, PSA 55.63, QED 0.83
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIKey: ZHANHEXWYCKKNE-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 557.18, ALogP 5.29, HBA 4, HBD 0, PSA 63.68, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1c(C(=O)O)n(C)c2ccccc12
InChIKey: LLUAEQZGMCMJTM-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 441.66, ALogP 8.32, HBA 3, HBD 1, PSA 59.3, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CNC(=O)CCCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: UFBZILSGLCZWAN-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 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 616.76, ALogP 2.27, HBA 8, HBD 5, PSA 172.16, QED 0.29
Compound (SMILES): CN(CCc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: LBGFGHRPRLDYOY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human EP1 receptor.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 629.78, ALogP 6.87, HBA 4, HBD 1, PSA 86.79, QED 0.2
Compound (SMILES): O=C1c2ccccc2CCc2ccccc2N1Cc1ccc(-c2ccccc2S(=O)(=O)N(Cc2ccccc2)C(=O)NCCc2ccccc2)cc1
InChIKey: IHKNFGXCCSVZPN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human EP1 receptor.
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 705.88, ALogP 8.44, HBA 4, HBD 1, PSA 86.79, QED 0.16
Compound (SMILES): CN(CC(CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: AMUYEBYBXUGDJP-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 607.63, ALogP 5.61, HBA 5, HBD 0, PSA 74.76, QED 0.33
Compound (SMILES): COc1ccc(C(=O)NCC(=O)NO)cc1OC1CCCC1
InChIKey: LPBBOFAPPVCKTQ-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 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 308.33, ALogP 1.25, HBA 5, HBD 3, PSA 96.89, QED 0.54
Compound (SMILES): S=C(Nc1ccccc1)N1CCC(c2cccc(Br)c2)=N1
InChIKey: CBCHUTFCBMPIFB-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 360.28, ALogP 4.26, HBA 2, HBD 1, PSA 27.63, QED 0.81
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)[C@H]1CCCN1C(=O)CNC(=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: FWFMDUHCMOVSLZ-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1401.73
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)[C@@H]1CCCN1C(=O)CNC(=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: FWFMDUHCMOVSLZ-LKYFVMGBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1401.73
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2sc3c(c2C#N)CCC3)c(Cl)cc1Cl
InChIKey: STQYYYYZFGYGKN-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 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 472.42, ALogP 4.7, HBA 5, HBD 1, PSA 90.27, QED 0.66
Compound (SMILES): CN(CC(CCN1CCC2(CC1)CSc1ccccc12)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: APZFEOVXGQEKMJ-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 506.74, ALogP 5.62, HBA 4, HBD 0, PSA 40.62, QED 0.4
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(C)c2ccc(Cl)cc12
InChIKey: JEQVYBWGHSSUFJ-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 391.94, ALogP 6.63, HBA 3, HBD 1, PSA 59.3, QED 0.33
Compound (SMILES): CCCCCCCCCCOc1ccc(CCC(=O)c2c(C(=O)O)n(C)c3ccccc23)cc1
InChIKey: SXMNQZQTSJJWRD-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 463.62, ALogP 7.21, HBA 4, HBD 1, PSA 68.53, QED 0.19
Compound (SMILES): CN(CCc1ccccc1)C(=O)Cc1cc(C(=O)O)cc2c(OCc3ccccc3)cccc12
InChIKey: VPJQGXIZXVPFOC-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonistic activity against LTB4 receptor using guinea pig (GP) spleen cell membrane
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 453.54, ALogP 5.36, HBA 3, HBD 1, PSA 66.84, QED 0.37
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1
InChIKey: BSJHGNMECRNXFH-WXKMRPJQSA-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 566.75, ALogP 4.36, HBA 6, HBD 0, PSA 82.14, QED 0.38
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)C(F)(F)F
InChIKey: SOJGXPSMVNTNQL-KTKRTIGZSA-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 334.47, ALogP 7.16, HBA 1, HBD 0, PSA 17.07, QED 0.23
Compound (SMILES): FC(F)(F)c1cccc(NC(=S)N2CCC(c3cccc(Cl)c3)=N2)c1
InChIKey: VXIWZFAGOAEKKV-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 383.83, ALogP 5.17, HBA 2, HBD 1, PSA 27.63, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: UZNZSHZCPVUVMW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human EP1 receptor.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 587.7, ALogP 6.81, HBA 4, HBD 2, PSA 95.58, QED 0.23
Compound (SMILES): CO[C@](C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)(c1ccccc1)C(F)(F)F
InChIKey: UYLHHOUQHGFIQB-QNGWXLTQSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human EP1 receptor.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 684.74, ALogP 7.21, HBA 5, HBD 1, PSA 92.78, QED 0.19
Compound (SMILES): CC(C)/N=C(\S)N1CCC(c2cccc(Br)c2)=N1
InChIKey: SQHLRFLHZLNSEM-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 326.26, ALogP 3.55, HBA 2, HBD 1, PSA 27.96, QED 0.5
Compound (SMILES): CN(CC(CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: LWNXOLJBTUPOET-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 538.74, ALogP 4.3, HBA 5, HBD 0, PSA 74.76, QED 0.43
Compound (SMILES): CN(CC(CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIKey: WJWXIAWSIAEAJJ-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 557.18, ALogP 5.29, HBA 4, HBD 0, PSA 63.68, QED 0.35
Compound (SMILES): CN(C)CCCNS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCC3)c1
InChIKey: QGTLZWXBAMZEBJ-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 467.02, ALogP 3.24, HBA 6, HBD 2, PSA 102.3, QED 0.58
Compound (SMILES): CNc1cc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCC3)cc1S(=O)(=O)N1CCOCC1
InChIKey: HGRMKJWYFOBMRR-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 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 481, ALogP 3.08, HBA 7, HBD 2, PSA 111.53, QED 0.68
Compound (SMILES): O=C(COc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: XLPHMPFOWMMWTL-UHFFFAOYSA-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 602.71, ALogP 6.18, HBA 5, HBD 1, PSA 92.78, QED 0.23
Compound (SMILES): O=C(NCCCc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: ZCOHPOWCSRHBRU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human EP1 receptor.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 629.78, ALogP 6.92, HBA 4, HBD 2, PSA 95.58, QED 0.17
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])c4c(cc3nc2-1)OCO4
InChIKey: DMUCLZLYDBNSRL-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 437.36, ALogP 1.72, HBA 10, HBD 1, PSA 143.02, QED 0.28
Compound (SMILES): COCCN1CC=C(c2c(CO)c(CO)cc3cc(OC)c(OC)cc23)CC1=O
InChIKey: IDYGYFZRZDPUOM-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 401.46, ALogP 2.1, HBA 6, HBD 2, PSA 88.46, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)C1CCCN1
InChIKey: AGJSOIWNUGEPCF-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 338.58, ALogP 5.34, HBA 2, HBD 2, PSA 41.13, QED 0.37
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1
InChIKey: FUYLGGXQMBKXAX-XMMPIXPASA-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 582.74, ALogP 4.03, HBA 7, HBD 0, PSA 93.22, QED 0.4
Compound (SMILES): N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Br)sc2c1CCC2
InChIKey: ZKXYZWVHTYQGAW-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 496.41, ALogP 3.14, HBA 6, HBD 1, PSA 99.5, QED 0.7
Compound (SMILES): CN(CC(CCN1CCC(c2ccccc2)CC1)C1CCCCC1)S(=O)(=O)c1ccccc1
InChIKey: XTWSQGXILYNBTF-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 468.71, ALogP 5.77, HBA 3, HBD 0, PSA 40.62, QED 0.47
Compound (SMILES): CCCCCC/N=C(\S)N1CCC(c2cccc(Br)c2)=N1
InChIKey: DHDYLDBCVKFXLX-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.34, ALogP 4.73, HBA 2, HBD 1, PSA 27.96, QED 0.33
Compound (SMILES): Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIKey: WUZYKBABMWJHDL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibitory concentration against platelet activating factor receptor
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 415.97, ALogP 5.63, HBA 3, HBD 0, PSA 29.02, QED 0.54
Compound (SMILES): S=C(Nc1cccc(Cl)c1)N1CCC(c2cccc(Br)c2)=N1
InChIKey: OBHSTCVILDOZLK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.73, ALogP 4.91, HBA 2, HBD 1, PSA 27.63, QED 0.73
Compound (SMILES): CN(CC(CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1ccsc1)S(=O)(=O)c1ccccc1
InChIKey: YRLDBHYCORQAPS-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 544.76, ALogP 4.36, HBA 6, HBD 0, PSA 74.76, QED 0.42
Compound (SMILES): CN(C)CCCNc1cc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCC3)cc1S(=O)(=O)N1CCOCC1
InChIKey: PFHXSFJOUIDXJN-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 552.12, ALogP 3.4, HBA 8, HBD 2, PSA 114.77, QED 0.46
Compound (SMILES): N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCCC2
InChIKey: JMCVGASJAJMFPN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 500.43, ALogP 4.08, HBA 6, HBD 1, PSA 99.5, QED 0.68
Compound (SMILES): Clc1ccc(OCc2nc3c(OCCC[C@H]4CCCNC4)cccc3n2CCC[C@H]2CCCNC2)cc1
InChIKey: KWGDURXIKWPRNZ-DNQXCXABSA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 525.14, ALogP 6.21, HBA 6, HBD 2, PSA 60.34, QED 0.28
Compound (SMILES): CC[C@H](CN(C)S(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: UYMXTEBBWFCBCL-OAHLLOKOSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.43, ALogP 3.5, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): Cc1ccc(C(CCN2CCC(c3ccccc3)CC2)CN(C)S(=O)(=O)c2ccccc2)cc1F
InChIKey: NLMHENJRNZNGGT-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 494.68, ALogP 5.81, HBA 3, HBD 0, PSA 40.62, QED 0.38
Compound (SMILES): Cc1cc(C(CCN2CCC(c3ccccc3)CC2)CN(C)S(=O)(=O)c2ccccc2)ccc1F
InChIKey: BEWKHHCHGVKALU-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 494.68, ALogP 5.81, HBA 3, HBD 0, PSA 40.62, QED 0.38
Compound (SMILES): N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(NCCCO)cc2Cl)sc2c1CCC2
InChIKey: FOOAFKITLZNIPG-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 525.05, ALogP 2.83, HBA 8, HBD 3, PSA 131.76, QED 0.45
Compound (SMILES): N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCC2
InChIKey: LDRAQQHRVGROSV-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.4, ALogP 3.69, HBA 6, HBD 1, PSA 99.5, QED 0.71
Compound (SMILES): CCCCN1CC=C(c2c(CO)c(CO)cc3cc(OCC)c(OCC)cc23)CC1=O
InChIKey: XAEPFDVBAVYYLP-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.54, ALogP 4.04, HBA 5, HBD 2, PSA 79.23, QED 0.6
Compound (SMILES): CCCCN1CC=C(c2c(CO)c(CO)cc3c(OC)cc(OCC)cc23)CC1=O
InChIKey: GLUBDWKKNWGCBI-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 413.51, ALogP 3.65, HBA 5, HBD 2, PSA 79.23, QED 0.66
Compound (SMILES): O=C([O-])P(=O)([O-])Oc1ccc2c(c1)CCC2.[Na+].[Na+]
InChIKey: BOZHCDXTBRPAIX-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 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 242.17, ALogP 2.42, HBA 3, HBD 2, PSA 83.83, QED 0.79
Compound (SMILES): N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)sc2c1CCCC2
InChIKey: AWMITEMETMYCPN-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 465.98, ALogP 3.43, HBA 6, HBD 1, PSA 99.5, QED 0.75
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCCC3)c1
InChIKey: VKXNIAWKFHPGRL-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452, ALogP 4.43, HBA 5, HBD 1, PSA 90.27, QED 0.7
Compound (SMILES): O=Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)cc1
InChIKey: GRIXHDLHYDUGHP-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 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 575.47, ALogP 4.44, HBA 5, HBD 2, PSA 120.85, QED 0.36
Compound (SMILES): Cc1cc(=NCCC2CCN(Cc3ccccc3)CC2)[nH]nc1-c1ccccc1
InChIKey: WWPRLDLNFHABPS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 386.54, ALogP 4.59, HBA 3, HBD 1, PSA 44.28, QED 0.67
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)CC
InChIKey: HCVHTIQDTZGXED-IUZLNWEFSA-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): CN(CC(CCN1CCC(c2ccccc2)CC1)Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: VHBRZABEWHYCMY-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 476.69, ALogP 5.44, HBA 3, HBD 0, PSA 40.62, QED 0.39
Compound (SMILES): Cc1cccc(-c2cccc(NC3=NCCN3)c2C)c1
InChIKey: NKNBGEKNGQTKAD-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 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 265.36, ALogP 3.34, HBA 3, HBD 2, PSA 36.42, QED 0.87
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)CN(O)C=O)C(C)(C)C
InChIKey: SKJYHVWCYXUBFQ-HZPDHXFCSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition against Escherichia coli peptide deformylase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 369.51, ALogP 2.04, HBA 4, HBD 2, PSA 89.95, QED 0.39
Compound (SMILES): CN1C=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC1=O
InChIKey: LKCYPDONQAJLQQ-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 = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 511.55, ALogP 3.94, HBA 4, HBD 2, PSA 88.47, QED 0.55
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)[C@@H](CN(O)C=O)C1CCCC1)C(C)(C)C
InChIKey: TUCKHWCMDLPFLN-UONOGXRCSA-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 341.45, ALogP 1.26, HBA 4, HBD 2, PSA 89.95, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: LDOMQLRRVXHPAY-OQWFDSDDSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)
Measurement: Kd = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1133.28
Compound (SMILES): CC(C)CC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: WVYWDXKPNFMKKR-ZIAGYGMSSA-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 343.47, ALogP 1.51, HBA 4, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): CCc1c(-c2ccccc2)nc(O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: WTYNOFOXDOHJBE-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 361.49, ALogP 4.66, HBA 4, HBD 1, PSA 41.29, QED 0.72
Compound (SMILES): Cn1c(-c2ccccc2)cn(C2CCN(Cc3ccccc3)CC2)c1=O
InChIKey: MXJQVJALKSFQKU-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 347.46, ALogP 3.69, HBA 4, HBD 0, PSA 30.17, QED 0.72
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccc(F)cc2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: XHCXORPSNPUSKF-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 565.45, ALogP 4.76, HBA 4, HBD 2, PSA 103.78, QED 0.41
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2F)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: PWMAEWNRSJGUGQ-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 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 565.45, ALogP 4.76, HBA 4, HBD 2, PSA 103.78, QED 0.41
Compound (SMILES): CCOC(=O)C1CCc2c(sc(NC(=O)c3cc(S(=O)(=O)N(CC)CC)ccc3Cl)c2C#N)C1
InChIKey: JVFVQBRYYXJDTP-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 524.06, ALogP 4.22, HBA 7, HBD 1, PSA 116.57, QED 0.52
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(Cc2cccc(CCC(=O)O)c2)c2ccccc12
InChIKey: ZRFFMIHKPDMHFJ-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 505.66, ALogP 7.51, HBA 4, HBD 2, PSA 96.6, QED 0.15
Compound (SMILES): C/C(=N\N=C(\N)S)c1ccccc1Cl
InChIKey: MLAOJHVRNWODGF-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 227.72, ALogP 2.31, HBA 2, HBD 2, PSA 50.74, QED 0.35
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2Cl)sc2c1CCC2
InChIKey: PCPHRRRABHBEPT-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 485.03, ALogP 4.35, HBA 6, HBD 1, PSA 92.78, QED 0.56
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 91999.7 nM (pChEMBL 4.039999961853027)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CCCN1C(=O)C2NC(C3CCCC3)NC2N(CCCOC(=O)CBr)C1=O
InChIKey: CVNUUCOUXOZJMS-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 445.36, ALogP 1.39, HBA 6, HBD 2, PSA 90.98, QED 0.33
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(C)(C)C
InChIKey: XGQKMPSGSVNUOV-HUUCEWRRSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition against Escherichia coli peptide deformylase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 355.48, ALogP 1.65, HBA 4, HBD 2, PSA 89.95, QED 0.39
Compound (SMILES): CCCn1c(=O)c2nc(C3CCC(OC(=O)c4ccc(S(=O)(=O)F)cc4)C3)[nH]c2n(CCC)c1=O
InChIKey: VOMRMLOUZQBJRD-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: LDOMQLRRVXHPAY-LUCVQRGBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)
Measurement: Kd = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1133.28
Compound (SMILES): CSc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: FILAPYMFTPTZNJ-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 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 593.55, ALogP 5.35, HBA 5, HBD 2, PSA 103.78, QED 0.32
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: WUGMRIBZSVSJNP-UFBFGSQYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Biological activity was measured against Angiotensin I converting enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 0.63, HBA 3, HBD 4, PSA 108.21, QED 0.64
Compound (SMILES): COC(=O)c1cccc(-c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c1
InChIKey: HLDVFPCKENBYRZ-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 605.5, ALogP 4.41, HBA 6, HBD 2, PSA 130.08, QED 0.35
Compound (SMILES): CC/C(=N\N=C(/S)NCCN1CCNCC1)c1cccc(Br)c1
InChIKey: WFVDKZBDIMCXNQ-HMMYKYKNSA-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 398.37, ALogP 2.34, HBA 4, HBD 3, PSA 52.02, QED 0.3
Compound (SMILES): CC(C)C[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: CRYYHLFYRGVOBI-CHWSQXEVSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition against Escherichia coli peptide deformylase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 329.44, ALogP 1.12, HBA 4, HBD 2, PSA 89.95, QED 0.4
Compound (SMILES): CC(C)[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: KUCDVMJWKRRZCK-NWDGAFQWSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition against Escherichia coli peptide deformylase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 315.41, ALogP 0.73, HBA 4, HBD 2, PSA 89.95, QED 0.41
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NCP(=O)(O)O
InChIKey: LXMRJGDZPNJAFZ-PMACEKPBSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.44, ALogP 1.52, HBA 5, HBD 6, PSA 164.64, QED 0.23
Compound (SMILES): CC(=O)Nc1cc2c(cc1[N+](=O)[O-])nc(O)c1nc(C(=O)O)nn12
InChIKey: WSICKTBFTGIFKE-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 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 332.23, ALogP 0.55, HBA 9, HBD 3, PSA 172.85, QED 0.46
Compound (SMILES): CCCn1c(=O)c2nc(CCNC(=O)c3ccc(S(=O)(=O)F)cc3)[nH]c2n(CCC)c1=O
InChIKey: PZMBKGJZSFEIOM-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 465.51, ALogP 1.34, HBA 8, HBD 2, PSA 135.92, QED 0.46
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIKey: BNDNILUNXYAYLK-PMACEKPBSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 499.42, ALogP 3.87, HBA 4, HBD 2, PSA 103.78, QED 0.57
Compound (SMILES): CCCCOC[C@H]1CC=CC[C@H]1COCCCC(=O)C(F)(F)F
InChIKey: KFBUHNDQDVQDGC-CABCVRRESA-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 336.39, ALogP 4.31, HBA 3, HBD 0, PSA 35.53, QED 0.42
Compound (SMILES): CCCCCCCCc1ccccc1CCCCCCCC(=O)C(F)(F)F
InChIKey: GGQGQIHOOFIOBZ-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 384.53, ALogP 7.6, HBA 1, HBD 0, PSA 17.07, QED 0.28
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCCCCCCCC(=O)O)c2ccccc12
InChIKey: WAJLQGDXBDXBMS-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 499.69, ALogP 8.26, HBA 4, HBD 2, PSA 96.6, QED 0.13
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCC(c2ccc(O)cc2)C3)c1
InChIKey: OXRHJJOCEPDDMN-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 544.1, ALogP 5.53, HBA 6, HBD 2, PSA 110.5, QED 0.41
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(C)=O
InChIKey: BCGHKURMNAHJEA-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 280.5, ALogP 6.61, HBA 1, HBD 0, PSA 17.07, QED 0.24
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCCCC3)c1
InChIKey: UDIUHELSYQQGES-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 466.03, ALogP 4.82, HBA 5, HBD 1, PSA 90.27, QED 0.62
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(Cc2cccc(/C=C/C(=O)O)c2)c2ccccc12
InChIKey: QIYOCJGRSJVEAP-FMQUCBEESA-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 503.64, ALogP 7.59, HBA 4, HBD 2, PSA 96.6, QED 0.12