lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC12Cc3ccc(O)cc3C(C)(CCC1N(C)C)C2
InChIKey: LMPYGANIBIHENG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]U-69593 at Opioid receptor kappa 1 binding site
Measurement: Ki = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 289.42, ALogP 2.95, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1ccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)cc1OC
InChIKey: QCPZITTZIDOXGX-LXYZTQFVSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 13949 nM (pChEMBL 4.860000133514404)
Descriptors: MW 323.35, ALogP 1.61, HBA 5, HBD 3, PSA 119.08, QED 0.63
Compound (SMILES): CC[C@H](C)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1
InChIKey: UWAQSJWJCXAOOI-LPRIMMJDSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]- ANP from the Atrial natriuretic peptide receptor A.
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 873.03, ALogP 0.34, HBA 9, HBD 11, PSA 340.7, QED 0.03
Compound (SMILES): CC[C@H](C)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)[C@@H](C)CC
InChIKey: VKNFJABNSMOWGE-BIUJTGHWSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]- ANP from the Atrial natriuretic peptide receptor A.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 830, ALogP 2.33, HBA 8, HBD 9, PSA 276.3, QED 0.04
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: GGKXIITZBSPCQP-IZIWAXSGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory concentration on Bovine Cathepsin D
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 730.03, ALogP 4.9, HBA 7, HBD 5, PSA 170.35, QED 0.12
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCCO)C(C)(C)CCC1
InChIKey: JOSHOGBFUULHNI-LYKFAKFTSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding affinity to His-tagged recombinant human sRBP expressed in Escherichia coli BL21(DE3) assessed as apparent dissociation constant after 5 mins by fluorescence spectrophotometric analysis
Measurement: Kd = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 343.51, ALogP 4.63, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): Nc1sccc1C(=O)c1ccccc1
InChIKey: VXIMIQNIBMDZCM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 203.27, ALogP 2.56, HBA 3, HBD 1, PSA 43.09, QED 0.76
Compound (SMILES): C/C=C/c1cc(Cc2cnc(N)nc2N)cc(/C=C/C)c1OC
InChIKey: UOIQTDSJJJBQGF-YDFGWWAZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 310.4, ALogP 3.31, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): CNC1CCC2(C)CC1(CO)Cc1ccc(O)cc12
InChIKey: HBHHFUIZPMLGCC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]U-69593 at Opioid receptor kappa 1 binding site
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 261.37, ALogP 1.96, HBA 3, HBD 3, PSA 52.49, QED 0.76
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc(Cl)c(Cl)c1)C(=O)O)C(=O)O
InChIKey: LKTLFIMGQSMIDT-BNKUZUHGSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 3987 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.18, ALogP 2.9, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): CC(c1csc2ccccc12)N(O)C(N)=O
InChIKey: AMMPGBYIKIGTPN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 236.3, ALogP 2.73, HBA 3, HBD 2, PSA 66.56, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@H](C(=O)O)NC(=O)[C@H](C)NC(=O)CNC1=O
InChIKey: AMTRDAGYBPKFPS-GRCLCJPMSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]- ANP from the Atrial natriuretic peptide receptor A.
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 1595.83
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LGJAFDOWLBEYOQ-NDOCVWRHSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 926.14, ALogP 3.34, HBA 7, HBD 10, PSA 259.29, QED 0.05
Compound (SMILES): COCC12Cc3ccc(O)cc3C(C)(CCC1N)C2
InChIKey: OIWCGKHLZPNFSY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]DPDPE at Opioid receptor delta 1 binding site
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 261.36, ALogP 2.35, HBA 3, HBD 2, PSA 55.48, QED 0.86
Compound (SMILES): CC12CCC(N)C(CO)(Cc3ccc(O)cc31)C2
InChIKey: TYULFMDMDFGHME-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]U-69593 at Opioid receptor kappa 1 binding site
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 1.7, HBA 3, HBD 3, PSA 66.48, QED 0.71
Compound (SMILES): CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(Cc1c[nH]cn1)C(=O)O
InChIKey: LCGRSLFZYGRZGX-BDTNELKKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory concentration on Bovine Cathepsin D
Measurement: IC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 777.94, ALogP 0.01, HBA 10, HBD 8, PSA 252.38, QED 0.08
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: QQVCTYISHLKPPR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 469.63, ALogP 5, HBA 5, HBD 0, PSA 52.57, QED 0.53
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: FBZSHCHGNUZBDT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 484.64, ALogP 4.84, HBA 4, HBD 0, PSA 53.73, QED 0.38
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: KFDHCUNXEPNTLZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 498.67, ALogP 5.23, HBA 4, HBD 0, PSA 53.73, QED 0.36
Compound (SMILES): CN(CCCCCc1c[nH]cn1)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: UFICFJNNTWVADE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity against H3 receptor in guinea pig brain using [3H]N-alpha-methyl histamine as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.97, ALogP 5.32, HBA 3, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): Cc1ccc(C2(c3ccc(C)cc3)CC(=O)N(CCCN3CCC(C#N)(c4ccccc4C)CC3)C2=O)cc1
InChIKey: SQCNBRHPDWAEHY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity towards cloned human Alpha-1B adrenergic receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 519.69, ALogP 5.6, HBA 4, HBD 0, PSA 64.41, QED 0.38
Compound (SMILES): Cc1ccc(C2(c3ccc(C)cc3)OC(=O)N(CCCN3CCC(C#N)(c4ccccc4C)CC3)C2=O)cc1
InChIKey: PSJOYKASTCTBMB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity towards cloned human Alpha-1B adrenergic receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 521.66, ALogP 5.78, HBA 5, HBD 0, PSA 73.64, QED 0.39
Compound (SMILES): Cc1ccc(C(O)(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)c2ccc(C)cc2)cc1
InChIKey: QILUJNITRUUHBK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity towards cloned human Alpha-1B adrenergic receptor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 481.64, ALogP 4.6, HBA 4, HBD 2, PSA 76.36, QED 0.46
Compound (SMILES): CC(c1sc2ccccc2c1Cl)N(O)C(N)=O
InChIKey: ZZWPKUZQVSNZSP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 270.74, ALogP 3.39, HBA 3, HBD 2, PSA 66.56, QED 0.65
Compound (SMILES): Cc1ccnc(C)c1C(=O)N1CCC(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: CAQMZXXSQMJODK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 468.64, ALogP 5.61, HBA 4, HBD 0, PSA 39.68, QED 0.49
Compound (SMILES): CC1(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CCN(C(=O)c2cccc3[nH]ccc23)CC1
InChIKey: RYDKSVOIYJIUMD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 492.67, ALogP 6.47, HBA 3, HBD 1, PSA 42.58, QED 0.35
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: LXIQLCKAIYEIEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 483.66, ALogP 5.39, HBA 5, HBD 0, PSA 52.57, QED 0.49
Compound (SMILES): COc1ccc(N2CCNCC2)cc1
InChIKey: MRDGZSKYFPGAKP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor in guinea pig brain membranes using [3H]DTG as radioligand
Measurement: Ki = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 192.26, ALogP 1.1, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4cccc(OC)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: BAEJBRCYKACTAA-WGUOAFTMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at mouse delta opioid receptor-1 expressed in CHO cell membranes assessed as inhibition of DPDPE-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation spectroscopic analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 414.5, ALogP 2.87, HBA 7, HBD 1, PSA 77.1, QED 0.45
Compound (SMILES): Cc1ccnc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: KFQMAIZBNWWGPO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 482.67, ALogP 6, HBA 4, HBD 0, PSA 39.68, QED 0.45
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1
InChIKey: AKJHMTWEGVYYSE-DRYRGIGMSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding affinity to His-tagged recombinant human sRBP expressed in Escherichia coli BL21(DE3) assessed as apparent dissociation constant after 5 mins by fluorescence spectrophotometric analysis
Measurement: Kd = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 391.56, ALogP 6.86, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): CC1(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CCN(C(=O)c2c[nH]c3ccccc23)CC1
InChIKey: ZDSRCGGVWAFNMR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 492.67, ALogP 6.47, HBA 3, HBD 1, PSA 42.58, QED 0.35
Compound (SMILES): CC(C#Cc1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O
InChIKey: OLZHFFKRBCZHHT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 304.28, ALogP 2.72, HBA 4, HBD 2, PSA 88.93, QED 0.52
Compound (SMILES): C[N+]1(C)C2CCC1CC1(C2)OC(=O)C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JZSYDTXBIMSNGM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was tested for inhibiting [3H]N-Methyl-scopolamine Binding to Muscarinic receptor (M2) in Rat Heart
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 364.46, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): CC[C@H](C)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)[C@@H](C)CC
InChIKey: UNMJSSQZDQBGDS-OCFLPWLCSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]- ANP from the Atrial natriuretic peptide receptor A.
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 915.11, ALogP 1.36, HBA 9, HBD 11, PSA 340.7, QED 0.03
Compound (SMILES): Cc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)(C)C2
InChIKey: BIHUYFMOJNBLCA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 284.36, ALogP 2.25, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)cc2c1OCO2
InChIKey: KUCXTHHJKATBCI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of dihydrofolate reductase of Neisseria gonorrhoeae
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 288.31, ALogP 1.36, HBA 7, HBD 2, PSA 105.51, QED 0.87
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)C2
InChIKey: DCRSGBFAFLZIKI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.39, ALogP 2.51, HBA 5, HBD 2, PSA 87.05, QED 0.91
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)C2
InChIKey: TYRPKYSOJTWTJG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 284.36, ALogP 2.12, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C34CCN(C)C(C2)[C@]42C=C[C@@]1(OC)[C@@H]([C@@](C)(O)CCc1ccc(O)cc1)C2
InChIKey: PCDVNUSHMPVTOE-HYIJIBOHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Evaluated for the inhibition of [3H]DADLE binding to Opioid receptor delta 1 in rat brain homogenates.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 503.64, ALogP 4, HBA 6, HBD 2, PSA 71.39, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: SMLLMWDCKCAQKV-GAFQZNBDSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]- ANP from the Atrial natriuretic peptide receptor A.
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 1622.85
Compound (SMILES): C#CCOc1ccc(CC[C@](C)(O)[C@H]2C[C@@]34C=C[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5C23CCN(C)C4C6)cc1
InChIKey: BMDPYWQQCYKUEQ-MIDKIABVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Evaluated for the inhibition of [3H]DADLE binding to Opioid receptor delta 1 in rat brain homogenates.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 541.69, ALogP 4.31, HBA 6, HBD 1, PSA 60.39, QED 0.4
Compound (SMILES): Clc1ccc(C(CCNCCCCCc2c[nH]cn2)c2ccccn2)cc1
InChIKey: ZJIDIEKNIVXLLL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity against H3 receptor in guinea pig brain using [3H]N-alpha-methyl histamine as radioligand
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 382.94, ALogP 4.98, HBA 3, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): Cc1nc(-c2ccncc2)nc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: IFESUQBEIVOUSO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 560.75, ALogP 6.45, HBA 6, HBD 0, PSA 65.46, QED 0.27
Compound (SMILES): Cc1nc(-c2ccccc2)nc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: NZFYIDWRHCRROY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 559.76, ALogP 7.06, HBA 5, HBD 0, PSA 52.57, QED 0.25
Compound (SMILES): CC[C@H](C)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)[C@@H](C)CC
InChIKey: FUVHGJXBAITLDM-BIUJTGHWSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]- ANP from the Atrial natriuretic peptide receptor A.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 830, ALogP 2.33, HBA 8, HBD 9, PSA 276.3, QED 0.04
Compound (SMILES): CC[C@H](C)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)[C@@H](C)CC
InChIKey: USKHZVUKGMGKMN-IPLXQDJTSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]- ANP from the Atrial natriuretic peptide receptor A.
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 744.89, ALogP 3.3, HBA 7, HBD 7, PSA 211.9, QED 0.1
Compound (SMILES): C=CCOc1ccc(CC[C@](C)(O)[C@H]2C[C@@]34C=C[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5C23CCN(C)C4C6)cc1
InChIKey: CVOGJHCKKMXLND-MIDKIABVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Evaluated for the inhibition of [3H]DADLE binding to Opioid receptor delta 1 in rat brain homogenates.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 543.7, ALogP 4.86, HBA 6, HBD 1, PSA 60.39, QED 0.46
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)ccc1O
InChIKey: GCVVFJQMEBKWCJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 94500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 256.31, ALogP 1.67, HBA 5, HBD 3, PSA 98.05, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: ATQZLXCPGRCBSZ-RZKYVOMISA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]- ANP from the Atrial natriuretic peptide receptor A.
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 844.97, ALogP -0.31, HBA 9, HBD 11, PSA 354.69, QED 0.03
Compound (SMILES): CCC[C@H](C)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)[C@@H](C)CC
InChIKey: KEJZDCMBBMEBSN-QJTPPLBGSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]- ANP from the Atrial natriuretic peptide receptor A.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 683.86, ALogP -1.87, HBA 8, HBD 10, PSA 311.6, QED 0.03
Compound (SMILES): CCC[C@H](C)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccccc1)[C@@H](C)CC
InChIKey: WNMJJSOJFSGNGI-GAXORZTASA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]- ANP from the Atrial natriuretic peptide receptor A.
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 759.95, ALogP -0.65, HBA 8, HBD 10, PSA 311.6, QED 0.03
Compound (SMILES): N=C(CCCc1c[nH]cn1)NCCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: BODDNEXOKSACRX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity against H3 receptor in guinea pig brain using [3H]N-alpha-methyl histamine as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 381.91, ALogP 4.57, HBA 3, HBD 3, PSA 77.45, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O
InChIKey: MVVBMTAWECNSCX-IFFUJQLBSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]- ANP from the Atrial natriuretic peptide receptor A.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 1707.96
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: STEYJZQRPPIMHU-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required for binding affinity to neuropeptide (CCK-B) receptor in mouse cerebral cortex
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 407.51, ALogP 4.17, HBA 3, HBD 3, PSA 83.22, QED 0.5
Compound (SMILES): CC1(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CCN(C(=O)c2ccccc2)CC1
InChIKey: FMYPVSDFWPESIY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 453.63, ALogP 5.98, HBA 3, HBD 0, PSA 26.79, QED 0.48
Compound (SMILES): CCCCCCc1csc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)n1
InChIKey: RDVWHSCDZBZWKT-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]iodocyanopindolol
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 564.78, ALogP 5.99, HBA 7, HBD 3, PSA 104.21, QED 0.15
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: ZWPAONRBGWEHFB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 467.66, ALogP 6.29, HBA 3, HBD 0, PSA 26.79, QED 0.44
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Nc3ccc(Br)cc3)CC2)CC1
InChIKey: UWYRPZAYLGOTBK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 484.48, ALogP 5.64, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)(C)C2
InChIKey: YNVPABOAOPXBNC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 312.42, ALogP 2.9, HBA 5, HBD 2, PSA 87.05, QED 0.91
Compound (SMILES): C=CCOc1ccc(Cc2cnc(N)nc2N)cc1CC=C
InChIKey: DOWNVWLVOGCOPA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 296.37, ALogP 2.53, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(CC=C)c1OC
InChIKey: JBPOEAXDLNNAQQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 310.4, ALogP 2.7, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1OC
InChIKey: VSESKFNACWACPG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 312.42, ALogP 2.92, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: NMLUOJBSAYAYEM-QALMDFCDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity using guinea pig brain membrane preparations, towards Opioid receptor delta 1 using [3H]DPDPE as radioligand
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 368.48, ALogP 3.82, HBA 4, HBD 1, PSA 54.56, QED 0.51
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-QVRQZEMUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity using guinea pig brain membrane preparations, towards Opioid receptor delta 1 using [3H]DPDPE as radioligand
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): CC1(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CCN(C(=O)C2CCCCC2)CC1
InChIKey: UYDAMKBCPBYUNY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 459.68, ALogP 6.25, HBA 3, HBD 0, PSA 26.79, QED 0.53
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)c(OC)c1
InChIKey: SSFSCIRMLOMJJF-UXBLZVDNSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 assessed as fluorescence of resorufin
Measurement: IC50 = 1692 nM (pChEMBL 5.769999980926514)
Descriptors: MW 336.31, ALogP 4.62, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(F)cc2)cc(OC)c1OC
InChIKey: WXPAWDMWSJYTRJ-RUDMXATFSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.33, ALogP 3.75, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): NCCCN(CCCCN(CCCN)CCCc1ccccc1)CCCc1ccccc1
InChIKey: YUQMYWBOSYVNIO-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Compound was evaluated for the competitive inhibition of trypanothione reduction by recombinant Trypanothione reductase from Trypanosoma cruzi
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 438.7, ALogP 4.33, HBA 4, HBD 2, PSA 58.52, QED 0.32
Compound (SMILES): c1ccc2cc(CNCCCCNCCCNCc3ccc4ccccc4c3)ccc2c1
InChIKey: WBEZSFOTIHPSFT-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Compound was evaluated for the competitive inhibition of trypanothione reduction by recombinant Trypanothione reductase from Trypanosoma cruzi
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 425.62, ALogP 5.63, HBA 3, HBD 3, PSA 36.09, QED 0.24
Compound (SMILES): CC1(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: CWHJFZWERDLNIU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 503.69, ALogP 7.14, HBA 3, HBD 0, PSA 26.79, QED 0.29
Compound (SMILES): C/C=C/C(=O)OCC1=CCCCC1=O
InChIKey: IQAJMALOOLNRLN-GORDUTHDSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibitory concentration against GSTP1-1 over-expressed in MCF-7piGST cells
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 194.23, ALogP 1.79, HBA 3, HBD 0, PSA 43.37, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1CC(=O)[C@H](CC(C)C)CN1CC2
InChIKey: MKJIEFSOBYUXJB-GDBMZVCRSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: In vitro inhibition of [3H]- Methoxytetrabenazine binding to rat brain vesicular monoamine transporter 2 (VMAT2)
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 317.43, ALogP 3.24, HBA 4, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): NC(=O)N(O)CC1CCC1
InChIKey: VICYWDUJCXUQSR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 144.17, ALogP 0.56, HBA 2, HBD 2, PSA 66.56, QED 0.44
Compound (SMILES): CCC#CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: IYWDAKBOEQTXJL-SFYZADRCSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 10247 nM (pChEMBL 4.989999771118164)
Descriptors: MW 213.23, ALogP 0.29, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): C#CC[C@@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: LRUYIRXPCIHVCY-WDSKDSINSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 185.18, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1ccc(F)cc1)c1ccccn1
InChIKey: KZZIVOLMJPSDEP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor against histamine in isolated ileum of guinea pig.
Measurement: Kd = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 380.47, ALogP 3.21, HBA 3, HBD 4, PSA 89.48, QED 0.26
Compound (SMILES): NC(N)=NCC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CCCNC1=O
InChIKey: KWGUJHWVTUTXTJ-HEPCJBHQSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 840.04, ALogP 0.75, HBA 8, HBD 9, PSA 272.02, QED 0.1
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(Cc3ccc(F)cc3)cs2)cc1
InChIKey: VAECPRPRNRFWCH-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]iodocyanopindolol
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 588.73, ALogP 5.6, HBA 7, HBD 3, PSA 104.21, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccccn3)cs2)cc1
InChIKey: OPZGSCRXDKKBJQ-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity (measured using [125I]iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 557.7, ALogP 4.93, HBA 8, HBD 3, PSA 117.1, QED 0.2
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cccnc3)cs2)cc1
InChIKey: BUWGPRARTGCDQE-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity (measured using [125I]iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 557.7, ALogP 4.93, HBA 8, HBD 3, PSA 117.1, QED 0.2
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc4ncccc4c3)cs2)cc1
InChIKey: ULQMQENCVAWTGX-YTTGMZPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity (measured using [125I]iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 607.76, ALogP 6.09, HBA 8, HBD 3, PSA 117.1, QED 0.15
Compound (SMILES): CC(C)c1ccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)cc1
InChIKey: YDWWWOXVUBQVKL-RYIMYRPNSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 27532 nM (pChEMBL 4.559999942779541)
Descriptors: MW 305.37, ALogP 2.72, HBA 3, HBD 3, PSA 100.62, QED 0.69
Compound (SMILES): CC#CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: RURDTGGAGZMWHQ-RQJHMYQMSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 1456 nM (pChEMBL 5.840000152587891)
Descriptors: MW 199.21, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): COc1c(C(C)N(O)C(N)=O)sc2ccccc12
InChIKey: QCJLSLKIBCZLRS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 266.32, ALogP 2.74, HBA 4, HBD 2, PSA 75.79, QED 0.66
Compound (SMILES): CC(C#Cc1cc2ccccc2s1)N(O)C(N)=O
InChIKey: PPJZCMLEPFBYLK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 260.32, ALogP 2.41, HBA 3, HBD 2, PSA 66.56, QED 0.47
Compound (SMILES): CC(C#Cc1ccco1)N(O)C(N)=O
InChIKey: XNZJITNOOLAVMB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 194.19, ALogP 0.79, HBA 3, HBD 2, PSA 79.7, QED 0.39
Compound (SMILES): CC(C#Cc1ccoc1)N(O)C(N)=O
InChIKey: WSEQBYXQIRVWSS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 194.19, ALogP 0.79, HBA 3, HBD 2, PSA 79.7, QED 0.39
Compound (SMILES): CCC(=O)O[C@]1(c2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)C[C@H]1C
InChIKey: REXOMGWVBIKJKZ-KBMIEXCESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Neuroleptic activity in terms of [3H]spiroperidol binding to Dopamine receptor D2 in rat striatal membrane.
Measurement: IC50 = 146.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 411.52, ALogP 4.98, HBA 4, HBD 0, PSA 46.61, QED 0.45
Compound (SMILES): C#CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: LRUYIRXPCIHVCY-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 185.18, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): C/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: SEHOBMVXPBLACF-DIZYNNQWSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Effective concentration required for evoking response in HEK293 cell
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 201.22, ALogP 0.46, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(O)cc3)cs2)cc1
InChIKey: HSXQLHRZQNXUMP-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity (measured using [125I]iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 572.71, ALogP 5.24, HBA 8, HBD 4, PSA 124.44, QED 0.16
Compound (SMILES): CC(C)(C)c1ccc(-c2csc(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)n2)cc1
InChIKey: HOQQTCAAVAEYCQ-YTTGMZPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity (measured using [125I]iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 612.82, ALogP 6.84, HBA 7, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): NC(=O)N(O)CC1CC1c1cccc(Oc2ccccc2)c1
InChIKey: AJDDOLKPLBPTIM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 298.34, ALogP 3.35, HBA 3, HBD 2, PSA 75.79, QED 0.66
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(CCCC3CCCC3)cs2)cc1
InChIKey: BPQOOUVCSNMRHV-HKBQPEDESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity (measured using [125I]iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 590.81, ALogP 6.38, HBA 7, HBD 3, PSA 104.21, QED 0.15
Compound (SMILES): CCCCCCCCc1csc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)n1
InChIKey: FKDJBADMHRTTEX-HKBQPEDESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity (measured using [125I]iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 592.83, ALogP 6.77, HBA 7, HBD 3, PSA 104.21, QED 0.12
Compound (SMILES): COc1ccc(-c2ccc(C(C)N(O)C(N)=O)cc2)cc1
InChIKey: GNFYJSQVNLYTAF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 286.33, ALogP 3.19, HBA 3, HBD 2, PSA 75.79, QED 0.67
Compound (SMILES): N[C@@H](C[C@@H](CCCc1ccccc1)C(=O)O)C(=O)O
InChIKey: WXUSMGPIDBQKHZ-NEPJUHHUSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.31, ALogP 1.51, HBA 3, HBD 3, PSA 100.62, QED 0.66
Compound (SMILES): CC/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: XSRXVSSLMORSDB-ZGNIKFQOSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 2984 nM (pChEMBL 5.53000020980835)
Descriptors: MW 215.25, ALogP 0.85, HBA 3, HBD 3, PSA 100.62, QED 0.55
Compound (SMILES): CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: JRURYQJSLYLRLN-BJMVGYQFSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibitory activity against COMT in rat liver
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 305.29, ALogP 1.78, HBA 6, HBD 2, PSA 127.7, QED 0.28
Compound (SMILES): CC(C#Cc1cccc(Oc2ccc(F)cc2)c1)N(O)C(N)=O
InChIKey: MWXPQCKCKPYBDR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 314.32, ALogP 3.13, HBA 3, HBD 2, PSA 75.79, QED 0.52
Compound (SMILES): C/C=C\C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: SEHOBMVXPBLACF-SUPXCHNOSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 5373 nM (pChEMBL 5.269999980926514)
Descriptors: MW 201.22, ALogP 0.46, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: GFBRQRSYEDUWJZ-XIFFEERXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity (measured using [125I]iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 606.77, ALogP 6.69, HBA 7, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(Cc3ccc4ccccc4c3)cs2)cc1
InChIKey: ADOUHIKUSVYGDB-UMSFTDKQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity (measured using [125I]iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 620.8, ALogP 6.62, HBA 7, HBD 3, PSA 104.21, QED 0.13
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(CCc3ccccc3)cs2)cc1
InChIKey: KNIUEVGRHZOFBO-HKBQPEDESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity (measured using [125I]iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 584.77, ALogP 5.66, HBA 7, HBD 3, PSA 104.21, QED 0.15
Compound (SMILES): CC(C1CC1c1ccoc1)N(O)C(N)=O
InChIKey: CAYYONYYUDGTAJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 210.23, ALogP 1.54, HBA 3, HBD 2, PSA 79.7, QED 0.59
Compound (SMILES): C=C(Cl)C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: YGEYFVSHLFSOFT-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 221.64, ALogP 0.63, HBA 3, HBD 3, PSA 100.62, QED 0.61
Compound (SMILES): CC(c1ccc(Br)cc1)N(O)C(N)=O
InChIKey: SUDYOMXDYZZOTH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 259.1, ALogP 2.28, HBA 2, HBD 2, PSA 66.56, QED 0.63
Compound (SMILES): Cc1ccc(C(C)N(O)C(N)=O)cc1
InChIKey: XCVNSBXGQHHVLM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 194.23, ALogP 1.83, HBA 2, HBD 2, PSA 66.56, QED 0.56
Compound (SMILES): CC(c1ccccc1)N(O)C(N)=O
InChIKey: LIXQVCKNGBFILF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 180.21, ALogP 1.52, HBA 2, HBD 2, PSA 66.56, QED 0.53