lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-ROUUACIJSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COc1ccc(CN(CCCOc2cccc(CC(N)=O)c2)CC(c2ccccc2)c2ccccc2)c(F)c1
InChIKey: DIASBTZRVLJKDB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Ligand-dependent recruitment of steroid receptor co-activator 1 (SRC1) to Liver X receptor-alpha
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 526.65, ALogP 5.97, HBA 4, HBD 1, PSA 64.79, QED 0.21
Compound (SMILES): NC(=O)N(O)Cc1cc(Sc2ccccc2)cs1
InChIKey: LOHVSJAOWCYQGG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 280.37, ALogP 3.17, HBA 4, HBD 2, PSA 66.56, QED 0.67
Compound (SMILES): Cc1cc(C)c(-c2ccc(C(C)N(O)C(N)=O)o2)c(C)c1
InChIKey: UEARNVPQMVHGLQ-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.35, ALogP 3.7, HBA 3, HBD 2, PSA 79.7, QED 0.67
Compound (SMILES): NC(=O)N(O)Cc1ccc(-c2ccccc2)o1
InChIKey: HKSNDXSPNCTNCF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 232.24, ALogP 2.22, HBA 3, HBD 2, PSA 79.7, QED 0.63
Compound (SMILES): NC(=O)N(O)CC#Cc1cccc(Oc2ccccc2)c1
InChIKey: NONPBBRHJJOOHA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 282.3, ALogP 2.6, HBA 3, HBD 2, PSA 75.79, QED 0.52
Compound (SMILES): N[C@@H](C[C@@H](C/C=C\c1ccccc1)C(=O)O)C(=O)O
InChIKey: TYAXDMDRDFQFHK-HIMAVIEDSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 263.29, ALogP 1.59, HBA 3, HBD 3, PSA 100.62, QED 0.69
Compound (SMILES): CC(c1ccc(OCc2ccccc2)cc1)N(O)C=O
InChIKey: DGJGSKYVGKQZDT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 271.32, ALogP 3.17, HBA 3, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): CC(c1cc2c(Cl)cccc2s1)N(O)C(N)=O
InChIKey: OIIYDDKRAWGMBF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 270.74, ALogP 3.39, HBA 3, HBD 2, PSA 66.56, QED 0.65
Compound (SMILES): CC(C1=Cc2ccccc2S1(=O)=O)N(O)C(N)=O
InChIKey: IDETWJCFRRUWFW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.29, ALogP 0.97, HBA 4, HBD 2, PSA 100.7, QED 0.62
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1cccc(C(F)(F)F)c1)c1ccccn1
InChIKey: JPCYHIRZYSZQKJ-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 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 430.48, ALogP 4.09, HBA 3, HBD 4, PSA 89.48, QED 0.23
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1cccc(Cl)c1)c1ccccn1
InChIKey: WOFSEDMIUMNYEJ-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 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 396.93, ALogP 3.73, HBA 3, HBD 4, PSA 89.48, QED 0.25
Compound (SMILES): O=c1cc(NCCCNCc2ccc(Cl)c(Cl)c2)[nH]c2ccccc12
InChIKey: NSDYJDCKWMOUKD-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: In vitro inhibitory concentration against Methionyl-tRNA synthetase in a pyrophosphate exchange assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.29, ALogP 4.43, HBA 3, HBD 3, PSA 56.92, QED 0.54
Compound (SMILES): CCCCOc1ccc(C(C)(C)N(O)C(C)=O)cc1
InChIKey: OCGFDMDJCXVMHD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 265.35, ALogP 3.34, HBA 3, HBD 1, PSA 49.77, QED 0.49
Compound (SMILES): CC(=O)N(O)C(c1ccc(OCc2ccccc2)cc1)C(C)C
InChIKey: FIHAHFAEXHISQH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 313.4, ALogP 4.2, HBA 3, HBD 1, PSA 49.77, QED 0.64
Compound (SMILES): CC(c1ccc(/C=C/c2ccccc2)o1)N(O)C(N)=O
InChIKey: DETZRWQIKKMJDO-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 272.3, ALogP 3.28, HBA 3, HBD 2, PSA 79.7, QED 0.66
Compound (SMILES): CC(c1cc2ccccc2[nH]1)N(O)C(N)=O
InChIKey: FDBCQPDUFMUJTI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 219.24, ALogP 2, HBA 2, HBD 3, PSA 82.35, QED 0.53
Compound (SMILES): CCCCOc1ccc(C(C(C)C)N(O)C(C)=O)cc1
InChIKey: RAUASDLVGNDNQY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 279.38, ALogP 3.8, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): NC(=O)Cc1cccc(OCCCN(Cc2ccc(F)c(C(F)(F)F)c2)CC(c2ccccc2)c2ccccc2)c1
InChIKey: XMGCJZBZVMGBQN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Ligand-dependent recruitment of steroid receptor co-activator 1 (SRC1) to Liver X receptor-alpha
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 564.62, ALogP 6.98, HBA 3, HBD 1, PSA 55.56, QED 0.14
Compound (SMILES): NC(=O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2)CC(c2ccccc2)c2ccccc2)c1
InChIKey: PVSVRPXIFWFGJY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Ligand-dependent recruitment of steroid receptor co-activator 1 (SRC1) to Liver X receptor-alpha
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 546.63, ALogP 6.84, HBA 3, HBD 1, PSA 55.56, QED 0.19
Compound (SMILES): O=C(N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21)OCc1ccccc1
InChIKey: FVDAKKSMPCAEBA-LSDHHAIUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.24, ALogP 4.23, HBA 4, HBD 3, PSA 87.66, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1)[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: NYHQMJXKXFEJLA-SWLSCSKDSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 379.24, ALogP 3.66, HBA 3, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): Oc1cc(NCCCNC2CCNc3c(Br)cc(Br)cc32)nc2ccccc12
InChIKey: YXYUCGITAGFKSB-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: In vitro inhibitory concentration against Methionyl-tRNA synthetase in a pyrophosphate exchange assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 506.24, ALogP 5.41, HBA 5, HBD 4, PSA 69.21, QED 0.34
Compound (SMILES): O=C(N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21)C1CCCCC1
InChIKey: AHLDJXGDYFXSIX-UONOGXRCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 371.26, ALogP 4, HBA 3, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): CCCC(=O)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: KBKZVGPXCPXUCR-WDEREUQCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 331.2, ALogP 3.22, HBA 3, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): CCCCOc1ccc(C(C)N(O)C=O)cc1
InChIKey: BUSUPSAIUKINJN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 237.3, ALogP 2.77, HBA 3, HBD 1, PSA 49.77, QED 0.34
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3c[nH]c4ccccc34)cs2)cc1
InChIKey: YZPXOMNTFQTKSD-HKBQPEDESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 595.75, ALogP 6.02, HBA 7, HBD 4, PSA 120, QED 0.14
Compound (SMILES): CCCCCCCCc1csc(N2CCc3cc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)ccc32)n1
InChIKey: IPHNEZRFSKFAMO-XIFFEERXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at human beta-3 adrenergic receptor.
Measurement: EC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 633.88, ALogP 6.8, HBA 8, HBD 3, PSA 107.45, QED 0.11
Compound (SMILES): COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: RGWYTTFJDDCLJR-NRFANRHFSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 3.28, HBA 3, HBD 4, PSA 99.01, QED 0.38
Compound (SMILES): NC(=O)N(O)CC1CCCCC1
InChIKey: JNDZVVCAAGXHBY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 172.23, ALogP 1.34, HBA 2, HBD 2, PSA 66.56, QED 0.49
Compound (SMILES): NC(=O)N(O)Cc1ccc(Oc2ccccc2)o1
InChIKey: CJPUJPIFNBURSZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 248.24, ALogP 2.34, HBA 4, HBD 2, PSA 88.93, QED 0.64
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1cccc(F)c1)c1ccccn1
InChIKey: BFIAWQUMMUHFNN-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 380.47, ALogP 3.21, HBA 3, HBD 4, PSA 89.48, QED 0.26
Compound (SMILES): NC(=O)N(O)Cc1ccc(Sc2ccccc2)o1
InChIKey: ARYDJLQTRKCFLA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 264.31, ALogP 2.7, HBA 4, HBD 2, PSA 79.7, QED 0.66
Compound (SMILES): NC(=O)N(O)CC1CCCC1
InChIKey: NSDMWJURYZWZQQ-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 158.2, ALogP 0.95, HBA 2, HBD 2, PSA 66.56, QED 0.46
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1ccc(C(F)(F)F)cc1)c1ccccn1
InChIKey: RDKPIVNTLCLZFP-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 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 430.48, ALogP 4.09, HBA 3, HBD 4, PSA 89.48, QED 0.23
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)CCNC1=O
InChIKey: IEXRHDKZVHQERQ-DPCRESECSA-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 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 826.02, ALogP 0.36, HBA 8, HBD 9, PSA 272.02, QED 0.1
Compound (SMILES): Nc1cccc(N2CCN(CCCN3C(=O)C4CCCN4C3=O)CC2)c1
InChIKey: LSXWIDWWJRJEML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 1182 nM (pChEMBL 5.929999828338623)
Descriptors: MW 357.46, ALogP 1.21, HBA 5, HBD 1, PSA 73.12, QED 0.63
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1ccc(Br)cc1)c1ccccn1
InChIKey: UDRSKXKDDPXGOH-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 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 441.38, ALogP 3.84, HBA 3, HBD 4, PSA 89.48, QED 0.23
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: ZOROCGHIPADEFK-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 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 396.93, ALogP 3.73, HBA 3, HBD 4, PSA 89.48, QED 0.25
Compound (SMILES): CCCCOc1ccc(C(CCCC)N(O)C(C)=O)cc1
InChIKey: DFAGAUMYSWNORO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 293.41, ALogP 4.33, HBA 3, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): CCCCOc1ccc(C(CC)N(O)C(C)=O)cc1
InChIKey: HYJBVXBDKLRUPY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 265.35, ALogP 3.55, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): CC(=O)N(O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: LWIAYVCOMRXMSJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of 5-lipoxygenase from human polymorphs
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 271.32, ALogP 3, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CCCCOc1ccc(C(C)N(O)C(=O)c2ccccc2)cc1
InChIKey: JSRSRWWTEKLKJE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 313.4, ALogP 4.46, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): COc1ccc(CN(CCCOc2cccc(CC(N)=O)c2)CC(c2ccccc2)c2ccccc2)cc1F
InChIKey: OPWHNQJROOXYEZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Ligand-dependent recruitment of steroid receptor co-activator 1 (SRC1) to Liver X receptor-alpha
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 526.65, ALogP 5.97, HBA 4, HBD 1, PSA 64.79, QED 0.21
Compound (SMILES): CCc1cc(I)c2c(c1)C(NCCCNc1cc(=O)c3ccccc3[nH]1)CCN2
InChIKey: HXYAFIKGAHUOHV-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 502.4, ALogP 4.64, HBA 4, HBD 4, PSA 68.95, QED 0.28
Compound (SMILES): CC(C)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: BZDXMLXOSGUXDE-DEOSSOPVSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 446.55, ALogP 4.3, HBA 3, HBD 4, PSA 99.01, QED 0.31
Compound (SMILES): CC(=O)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: MRSNQAYYAZMIFI-VHSXEESVSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 303.15, ALogP 2.44, HBA 3, HBD 3, PSA 78.43, QED 0.78
Compound (SMILES): O=c1cc(-c2ccccc2)sc2ccccc12
InChIKey: GIQPSSZMIZARDW-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease was evaluated
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 238.31, ALogP 3.93, HBA 2, HBD 0, PSA 17.07, QED 0.63
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)NCCC
InChIKey: GWYNSOMCLKQLNL-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 360.59, ALogP 6.45, HBA 1, HBD 2, PSA 41.13, QED 0.24
Compound (SMILES): Cc1ccccc1NC(=O)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: MXZXYWSVCUQROY-LSDHHAIUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 394.26, ALogP 4.43, HBA 3, HBD 4, PSA 90.46, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)N[C@H]2C[C@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)c1
InChIKey: KFPJTANOVZYLIQ-LSDHHAIUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 394.26, ALogP 4.43, HBA 3, HBD 4, PSA 90.46, QED 0.62
Compound (SMILES): CCCCOc1ccc(CC(C)N(O)C(C)=O)cc1
InChIKey: RZAPIGSSPDVCID-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 265.35, ALogP 3.03, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): CCCCCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: GDWAEOPDOGIQAU-TZIWHRDSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: 50% inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.64, ALogP 5.06, HBA 3, HBD 3, PSA 95.5, QED 0.28
Compound (SMILES): CO/N=C1/CCCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)C1
InChIKey: RUILUWMFIHGOHD-NKFKGCMQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 446.53, ALogP 3.29, HBA 6, HBD 2, PSA 114.29, QED 0.6
Compound (SMILES): COCCOC(=O)N(C)C1CCCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)C1
InChIKey: RMIHUCKIXBQQLS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 534.63, ALogP 3.37, HBA 7, HBD 2, PSA 131.47, QED 0.42
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]c2ccccc12)OCc1ccccc1
InChIKey: IPZDYSAFCCVLJR-MHZLTWQESA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 480.57, ALogP 4.85, HBA 3, HBD 4, PSA 99.01, QED 0.24
Compound (SMILES): Nc1nccc2c1CCCC2
InChIKey: BYRNCZBYTWGXGK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 148.21, ALogP 1.54, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): CCCc1ccnc(N)c1
InChIKey: CGGOAYCJQTWSOI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 136.2, ALogP 1.62, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): CCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCC
InChIKey: TWOSZZZGHRJMJC-VXKWHMMOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Displacement of [3H]PAF from PAF receptor of human platelet membranes
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 532.63, ALogP 6.13, HBA 8, HBD 2, PSA 107.95, QED 0.23
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCc1ccncc1)NC(=O)CCCCCCCCCCCCCCCCC
InChIKey: MZPPVXASDZXKGP-QIICEAFFSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory concentration against the membrane neutral magnesium-dependent Sphingomyelinase (N-SMase) using rat brain microsomes as the enzyme source
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 700.11, ALogP 11.67, HBA 5, HBD 3, PSA 100.55, QED 0.05
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCc1ccncc1)NC(C)=O
InChIKey: VAYFWIDRXGQNIU-FQNWZSDNSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory concentration against the membrane neutral magnesium-dependent Sphingomyelinase (N-SMase) using rat brain microsomes as the enzyme source
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.67, ALogP 5.43, HBA 5, HBD 3, PSA 100.55, QED 0.18
Compound (SMILES): O=C(O)[C@H]1C[C@H](NS(=O)(=O)c2ccccc2)c2c(Cl)cc(Cl)cc2N1
InChIKey: ORJAWCFCVKUPKW-UONOGXRCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 401.27, ALogP 3.28, HBA 4, HBD 3, PSA 95.5, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(N4CCOC4=O)C3)cc2)cc1
InChIKey: HVGJVSYGPSRPHL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 488.56, ALogP 3.1, HBA 6, HBD 2, PSA 122.24, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: WGIKYFGWOYVGQU-ISKFKSNPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 468.72, ALogP 6.23, HBA 3, HBD 3, PSA 95.5, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: IKZOIIFNGBJACQ-FYYLOGMGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50% inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 454.7, ALogP 5.84, HBA 3, HBD 3, PSA 95.5, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: DGYOAFGUADSYMB-IFMALSPDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 440.67, ALogP 5.45, HBA 3, HBD 3, PSA 95.5, QED 0.25
Compound (SMILES): Nc1cc(Cl)ccn1
InChIKey: RQMWVVBHJMUJNZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 128.56, ALogP 1.32, HBA 2, HBD 1, PSA 38.91, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(C)C
InChIKey: OIRUGHHMZIVUCO-ZMDCLZHGSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 884.17, ALogP -0.11, HBA 12, HBD 12, PSA 316.43, QED 0.04
Compound (SMILES): COc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2CO)cc1OC1CCCC1
InChIKey: UZQOGLDISFVTJE-WMZOPIPTSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 391.51, ALogP 3.96, HBA 5, HBD 1, PSA 68.23, QED 0.82
Compound (SMILES): COc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(N)=O)cc1OC1CCCC1
InChIKey: YJJLYWUWBVCWPH-DLBZAZTESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 404.51, ALogP 3.45, HBA 5, HBD 1, PSA 91.09, QED 0.81
Compound (SMILES): C=C(C)N(O)C(C)c1cccc(OCCCC)c1
InChIKey: LDZVRZURHACLEX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 249.35, ALogP 4.15, HBA 3, HBD 1, PSA 32.7, QED 0.58
Compound (SMILES): COC[C@]12Cc3ccc(O)cc3[C@](C)(CCc3nnnn31)C2
InChIKey: KHRGJUMOPONGBN-HZPDHXFCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Activity was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 300.36, ALogP 1.57, HBA 6, HBD 1, PSA 73.06, QED 0.91
Compound (SMILES): COC[C@]12Cc3ccc(O)cc3[C@](C)(CCCN1C)C2
InChIKey: QNQAGYMQGHYWCJ-IAGOWNOFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Activity was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 275.39, ALogP 2.71, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): Cc1ccc(N)nc1C
InChIKey: UZAOIPZZPZCFES-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 122.17, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)Nc1ccccn1)NC(=O)C(C)(C)C
InChIKey: FWPUVEYSYLFNAJ-PNIUMYDHSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory concentration against the membrane neutral magnesium-dependent Sphingomyelinase (N-SMase) using rat brain microsomes as the enzyme source
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 503.73, ALogP 6.78, HBA 5, HBD 3, PSA 100.55, QED 0.15
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCc1ccncc1)NC(=O)OC(C)(C)C
InChIKey: WVUDYWDQMVTEQC-HXYYQIRISA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory concentration against the membrane neutral magnesium-dependent Sphingomyelinase (N-SMase) using rat brain microsomes as the enzyme source
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 533.75, ALogP 6.82, HBA 6, HBD 3, PSA 109.78, QED 0.13
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-OCEACIFDSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H]3CC[C@H](N4CCCC4=O)CC3)cc2)cc1
InChIKey: LYRRCUUSLOFAKG-YOSAUDMPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory concentration against Matrix metalloprotease-13
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 486.59, ALogP 3.27, HBA 5, HBD 2, PSA 113.01, QED 0.59
Compound (SMILES): CCc1ccnc(N)c1
InChIKey: SJWHILBZPGQBJE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human Inducible nitric oxide synthase.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 122.17, ALogP 1.23, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): CCCCc1cc(C)cc(N)n1
InChIKey: VXEVTWMFMKSFLP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 164.25, ALogP 2.31, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCC/C(=N/OC(C)(C)C)C3)cc2)cc1
InChIKey: DHMHJSLNCAYKRH-QOMWVZHYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 488.61, ALogP 4.46, HBA 6, HBD 2, PSA 114.29, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)CN[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: WCKCGLHTMQMWHJ-QKMAMWQKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 862.04, ALogP -0.93, HBA 12, HBD 11, PSA 324.71, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2cc[nH]c2c1)C(=O)NC1COCC1=O
InChIKey: DBVVDLRJSCBNRS-VYRBHSGPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 357.41, ALogP 1.4, HBA 4, HBD 3, PSA 100.29, QED 0.73
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2cccc(Br)c2)CC1
InChIKey: YZZSRVHNVXGPPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 449.39, ALogP 3.17, HBA 4, HBD 0, PSA 47.1, QED 0.49
Compound (SMILES): CCCNC(=O)c1ccccc1N1CCN(CCCN2C(=O)C3CCCN3C2=O)CC1
InChIKey: ISCJYNJGFIYUPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 427.55, ALogP 1.77, HBA 5, HBD 1, PSA 76.2, QED 0.64
Compound (SMILES): CC(c1ccc(OCc2ccc3ccccc3n2)cc1)N(O)C(=O)c1ccccc1
InChIKey: WLODNFCMWRTBIY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 398.46, ALogP 5.41, HBA 4, HBD 1, PSA 62.66, QED 0.35
Compound (SMILES): CC(c1ccc(OCc2ccncc2)cc1)N(O)C(=O)c1ccccc1
InChIKey: UUQZRTHTYRQXOR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 348.4, ALogP 4.25, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(c1cccc(OCc2ccccc2)c1)N(O)C(=O)c1ccccc1
InChIKey: PRTQOWHEONLOCF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 347.41, ALogP 4.86, HBA 3, HBD 1, PSA 49.77, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1N1CCNCC1
InChIKey: FCZBQMUDGBEIHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor in rat brain
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 226.71, ALogP 1.76, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): Cc1nccn1CCCCc1ccc([C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC2CCCCC2)cc1
InChIKey: XSCWSEUDIADRCA-IUNZSJPTSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Compound was tested for its inhibitory activity against Candida albicans N-Myristoyltransferase (NMT)
Measurement: IC50 = 19.98 nM (pChEMBL 7.699999809265137)
Descriptors: MW 610.84, ALogP 3.5, HBA 7, HBD 5, PSA 151.37, QED 0.15
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc(F)cc1)C(=O)O)C(=O)O
InChIKey: MKAFLUPVNVGIOL-QNDCKANFSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 281.28, ALogP 1.73, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2
InChIKey: JVGBTTIJPBFLTE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.46, ALogP 2.25, HBA 5, HBD 1, PSA 54.04, QED 0.89
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)CN(CCc1ccccc1)Cc1ccccc1
InChIKey: AMUHQZPKLUCKTP-ORTGVAEZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Tested for inhibition of cysteine proteinase IL-1 beta converting enzyme (ICE)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 642.8, ALogP 3.54, HBA 6, HBD 4, PSA 144.91, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)C[S+]([O-])CCCc1ccccc1
InChIKey: UHUIVTMCDVWUCA-UGJXVRDISA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Tested for inhibition of cysteine proteinase IL-1 beta converting enzyme (ICE)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 599.75, ALogP 2.17, HBA 6, HBD 4, PSA 164.73, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)CCCCc1ccccc1
InChIKey: WBUCKVCCEFZDIU-AJVLTAKJSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Tested for inhibition of cysteine proteinase IL-1 beta converting enzyme (ICE)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 551.68, ALogP 3.21, HBA 5, HBD 4, PSA 141.67, QED 0.22
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccc(O)c(OC)c2)c2ccccc2)cc1
InChIKey: BVEUNJHCBSAFKG-CYYJNZCTSA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBM7
Assay: Displacement of [3H]tamoxifen from antiestrogen binding site (AEBS)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 451.99, ALogP 6.28, HBA 4, HBD 1, PSA 41.93, QED 0.37
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccc(O)c(OC)c2)cc1
InChIKey: QRVWKOHAAHLWBP-RQZHXJHFSA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBM7
Assay: Displacement of [3H]tamoxifen from antiestrogen binding site (AEBS)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 451.99, ALogP 6.28, HBA 4, HBD 1, PSA 41.93, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H]3CC[C@@H](N4CCCC4=O)CC3)cc2)cc1
InChIKey: LYRRCUUSLOFAKG-JXALWOEJSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory concentration against Matrix metalloprotease-13
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 486.59, ALogP 3.27, HBA 5, HBD 2, PSA 113.01, QED 0.59
Compound (SMILES): COc1cc2c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)n(C)c2cc1OC
InChIKey: UEDODQFERYKFQS-OXJNMPFZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 465.55, ALogP 2.39, HBA 8, HBD 0, PSA 74.93, QED 0.56
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C)cc(C)cc4c3=O)C[C@@H]21
InChIKey: DZVKSRJUFFUHHJ-LAUBAEHRSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 419.53, ALogP 2.98, HBA 5, HBD 1, PSA 67.33, QED 0.71
Compound (SMILES): COc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2cc1OC
InChIKey: IATJRNATRBECGI-HNAYVOBHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 451.52, ALogP 2.38, HBA 7, HBD 1, PSA 85.79, QED 0.62
Compound (SMILES): COCCOC(=O)NC1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1
InChIKey: HZWSSUJZEMEIID-YABDQXBESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 4183 nM (pChEMBL 5.380000114440918)
Descriptors: MW 520.6, ALogP 3.03, HBA 7, HBD 3, PSA 140.26, QED 0.38
Compound (SMILES): O=C(c1cccc2cc(N=C=S)ccc12)c1cn(CCN2CCOCC2)c2ccccc12
InChIKey: ZBONSYJIEUQYMU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against brain cannabinoid receptor 1 using [3H]CP-55940 as radioligand at 0.25 nM concentration
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 441.56, ALogP 5.09, HBA 6, HBD 0, PSA 46.83, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)NC1COCC1=O
InChIKey: NJQRHNDZHGYVDT-LSLKUGRBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 318.37, ALogP 0.92, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): NC(=O)N(O)Cc1sc2ccccc2c1Sc1ccccc1
InChIKey: UWWPQRNJDGCIHJ-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 330.43, ALogP 4.32, HBA 4, HBD 2, PSA 66.56, QED 0.55
Compound (SMILES): CC(c1cc2cc(C(C)(C)C)ccc2s1)N(O)C(N)=O
InChIKey: BNUKMGSPKBBMRN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 292.4, ALogP 4.03, HBA 3, HBD 2, PSA 66.56, QED 0.65
Compound (SMILES): NC(=O)N(O)Cc1ccco1
InChIKey: VVLFKPCJXQDEBB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 156.14, ALogP 0.55, HBA 3, HBD 2, PSA 79.7, QED 0.48
Compound (SMILES): CC(c1ccoc1)N(O)C(N)=O
InChIKey: PEYZZHBZAUNXCI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for inhibitory activity against 5-Lipoxygenase in rat RBL-1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 170.17, ALogP 1.11, HBA 3, HBD 2, PSA 79.7, QED 0.51
Compound (SMILES): C[C@H](NC[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: BBVJRWFOCGHGFV-XJBRGVOTSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay
Measurement: Ki = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 932.18, ALogP -1.01, HBA 13, HBD 13, PSA 365.31, QED 0.04
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1cccc(Cl)c1)C(=O)O)C(=O)O
InChIKey: IGCFWEAQYYVTCO-NHPSYUHZSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 297.74, ALogP 2.25, HBA 3, HBD 3, PSA 100.62, QED 0.72
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc(Br)cc1)C(=O)O)C(=O)O
InChIKey: PYMHGLAULPTFHZ-QNDCKANFSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 342.19, ALogP 2.36, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): CSc1ccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)cc1
InChIKey: JYHMKKKYMSMCIK-KTTDLOKESA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 309.39, ALogP 2.31, HBA 4, HBD 3, PSA 100.62, QED 0.64
Compound (SMILES): CCc1cc(C(C)=O)c([O-])cc1OCCCOc1ccc2c(=O)c3cc(C(=O)[O-])ccc3oc2c1CCC(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: BFQYUBLHBSIEEX-UHFFFAOYSA-K
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for inhibition of binding of [3H]LTB4 to LTB4 receptor in guinea-pig lung membranes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 548.54, ALogP 4.98, HBA 8, HBD 3, PSA 160.57, QED 0.13
Compound (SMILES): Cc1cccc(N)n1
InChIKey: QUXLCYFNVNNRBE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 108.14, ALogP 0.97, HBA 2, HBD 1, PSA 38.91, QED 0.54
Compound (SMILES): Cc1cnc(N)c(C)c1
InChIKey: NLDDLJBGRZJASZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 122.17, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): NC1=Nc2ccccc2[C@H]2CCC[C@@H]12
InChIKey: DMSOWJWPMAVFDY-PSASIEDQSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 186.26, ALogP 2.57, HBA 2, HBD 1, PSA 38.38, QED 0.66
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)CCCO
InChIKey: REKBPVNFOXDNRG-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards Cannabinoid receptor 1 in rat forebrain membranes using [3H]CP-55940 as radioligand
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 346.56, ALogP 6.47, HBA 2, HBD 1, PSA 37.3, QED 0.24