lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(C)N(O)C(N)=O)o1
InChIKey: NPEPKUYRLBWTCB-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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 184.19, ALogP 1.42, HBA 3, HBD 2, PSA 79.7, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cnc4ccccc4c3)cs2)cc1
InChIKey: DKIKWFPJWNCAOP-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 607.76, ALogP 6.09, HBA 8, HBD 3, PSA 117.1, QED 0.15
Compound (SMILES): Cc1cc(C(C)N(O)C(N)=O)co1
InChIKey: LULRLPUMBHDNSB-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 184.19, ALogP 1.42, HBA 3, HBD 2, PSA 79.7, QED 0.54
Compound (SMILES): CCCn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)C(=O)NC3
InChIKey: JWKXCNVBQKKSDL-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00516
Assay: In vitro for inhibitory activity against cGMP-dependent protein kinase from bovine lung (G-kinase)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 367.45, ALogP 5.09, HBA 3, HBD 1, PSA 38.96, QED 0.46
Compound (SMILES): CC(=O)N(O)C(C)c1ccc(OCc2ccccc2)cc1
InChIKey: FSUFUKQWXOFBDQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in RBL-1 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 285.34, ALogP 3.56, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: VNKDGKWRTWDGPW-WYLITWLFSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 882.08, ALogP 0.93, HBA 8, HBD 9, PSA 275.1, QED 0.09
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)CNC1=O
InChIKey: VVQNNLDBIZYQRT-NPICMPDBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 811.99, ALogP -0.03, HBA 8, HBD 9, PSA 272.02, QED 0.09
Compound (SMILES): COc1cccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)c1
InChIKey: VLNSKCZZXBILMA-JRHXIVCJSA-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 = 6349 nM (pChEMBL 5.199999809265137)
Descriptors: MW 293.32, ALogP 1.6, HBA 4, HBD 3, PSA 109.85, QED 0.67
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-OFTILJDBSA-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 > 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 826.02, ALogP 0.36, HBA 8, HBD 9, PSA 272.02, QED 0.1
Compound (SMILES): COc1ccc(CN(CCCOc2cccc(CC(N)=O)c2)CC(c2ccccc2)c2ccccc2)c(OC)c1
InChIKey: XMZKYVTYJKSJKG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in LXR alpha-Gal4 receptor gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 538.69, ALogP 5.83, HBA 5, HBD 1, PSA 74.02, QED 0.19
Compound (SMILES): CCCCc1ccc(C(C)N(O)C(N)=O)o1
InChIKey: YZFZZHNVTXWCDD-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 226.28, ALogP 2.45, HBA 3, HBD 2, PSA 79.7, QED 0.6
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 = 15848.9 nM (pChEMBL 4.800000190734863)
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: Effective concentration in LXR alpha-Gal4 receptor gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 526.65, ALogP 5.97, HBA 4, HBD 1, PSA 64.79, QED 0.21
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), 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 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), 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 = 600 nM (pChEMBL 6.21999979019165)
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), 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 = 60 nM (pChEMBL 7.21999979019165)
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 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 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 263.29, ALogP 1.59, HBA 3, HBD 3, PSA 100.62, QED 0.69
Compound (SMILES): CC(c1cc2c(Cl)cccc2s1)N(O)C(N)=O
InChIKey: OIIYDDKRAWGMBF-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.74, ALogP 3.39, HBA 3, HBD 2, PSA 66.56, QED 0.65
Compound (SMILES): O=c1cc(NCCCNCc2ccc(Cl)c(Cl)c2)[nH]c2ccccc12
InChIKey: NSDYJDCKWMOUKD-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 376.29, ALogP 4.43, HBA 3, HBD 3, PSA 56.92, QED 0.54
Compound (SMILES): CC(c1cc2ccccc2[nH]1)N(O)C(N)=O
InChIKey: FDBCQPDUFMUJTI-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 219.24, ALogP 2, HBA 2, HBD 3, PSA 82.35, QED 0.53
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: Effective concentration in LXR alpha-Gal4 receptor gene assay
Measurement: EC50 = 945 nM (pChEMBL 6.03000020980835)
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: Effective concentration in LXR alpha-Gal4 receptor gene assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 546.63, ALogP 6.84, HBA 3, HBD 1, PSA 55.56, QED 0.19
Compound (SMILES): Oc1cc(NCCCNC2CCNc3c(Br)cc(Br)cc32)nc2ccccc12
InChIKey: YXYUCGITAGFKSB-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 506.24, ALogP 5.41, HBA 5, HBD 4, PSA 69.21, 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-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 = 30000 nM (pChEMBL 4.519999980926514)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 633.88, ALogP 6.8, HBA 8, HBD 3, PSA 107.45, QED 0.11
Compound (SMILES): NC(=O)N(O)CC1CCCCC1
InChIKey: JNDZVVCAAGXHBY-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 172.23, ALogP 1.34, HBA 2, HBD 2, PSA 66.56, QED 0.49
Compound (SMILES): NC(=O)N(O)CC1CCCC1
InChIKey: NSDMWJURYZWZQQ-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 158.2, ALogP 0.95, HBA 2, HBD 2, PSA 66.56, QED 0.46
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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 826.02, ALogP 0.36, HBA 8, HBD 9, PSA 272.02, QED 0.1
Compound (SMILES): CC(=O)N(O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: LWIAYVCOMRXMSJ-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 271.32, ALogP 3, HBA 3, HBD 1, PSA 49.77, QED 0.67
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: Effective concentration in LXR alpha-Gal4 receptor gene assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
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, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: In vitro inhibitory concentration against Staphylococcus aureus Methionyl-tRNA synthetase
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: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for binding affinity to neurokinin (NK1) receptor in human IM9 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 446.55, ALogP 4.3, HBA 3, HBD 4, PSA 99.01, QED 0.31
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 absence of enzyme inhibitor PMSF
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 360.59, ALogP 6.45, HBA 1, HBD 2, PSA 41.13, QED 0.24
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50% inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required for binding affinity to neuropeptide (CCK-A) receptor in rat pancrea
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 148.21, ALogP 1.54, HBA 2, HBD 1, PSA 38.91, QED 0.61
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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase mediated conversion of [14C]arachidonic acid to leukotrienes in RBL-2H3 cells
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 532.63, ALogP 6.13, HBA 8, HBD 2, PSA 107.95, QED 0.23
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(N4CCOC4=O)C3)cc2)cc1
InChIKey: HVGJVSYGPSRPHL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 10000 nM (pChEMBL 5)
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: 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 = 90 nM (pChEMBL 7.050000190734863)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: 50% inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.67, ALogP 5.45, HBA 3, HBD 3, PSA 95.5, QED 0.25
Compound (SMILES): COC[C@]12Cc3ccc(O)cc3[C@](C)(CCc3nnnn31)C2
InChIKey: KHRGJUMOPONGBN-HZPDHXFCSA-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 > 10000 nM (pChEMBL 5)
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: 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 > 5000 nM (pChEMBL 5.301000118255615)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 122.17, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-OCEACIFDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CCc1ccnc(N)c1
InChIKey: SJWHILBZPGQBJE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 122.17, ALogP 1.23, HBA 2, HBD 1, PSA 38.91, QED 0.61
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 488.61, ALogP 4.46, HBA 6, HBD 2, PSA 114.29, QED 0.53
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 human N-Myristoyltransferase (NMT)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
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 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 = 559 nM (pChEMBL 6.25)
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: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.46, ALogP 2.25, HBA 5, HBD 1, PSA 54.04, QED 0.89
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 3.31 nM (pChEMBL 8.479999542236328)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 16.28 nM (pChEMBL 7.789999961853027)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 6.46 nM (pChEMBL 8.1899995803833)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 520.6, ALogP 3.03, HBA 7, HBD 3, PSA 140.26, QED 0.38
Compound (SMILES): NC(=O)N(O)Cc1ccco1
InChIKey: VVLFKPCJXQDEBB-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 = 1800 nM (pChEMBL 5.75)
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: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 170.17, ALogP 1.11, HBA 3, HBD 2, PSA 79.7, QED 0.51
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 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 = 1132 nM (pChEMBL 5.949999809265137)
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 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 = 7216 nM (pChEMBL 5.139999866485596)
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 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 = 6024 nM (pChEMBL 5.21999979019165)
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: In vitro antagonistic activity towards LTB4 receptor was evaluated by inhibition of binding of [3H]LTB4 to human neutrophils
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of endothelial nitric oxide synthase.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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\CCC(C)(C)C(=O)OCCO
InChIKey: WJKSCUWBYPTSMN-GKFVBPDJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity towards Fatty-acid amide hydrolase (FAAH) in rat forebrain membranes
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 376.58, ALogP 6.3, HBA 3, HBD 1, PSA 46.53, QED 0.2
Compound (SMILES): O=C(c1cccc2ccccc12)c1cn(CCN2CCOCC2)c2cc(N=C=S)ccc12
InChIKey: LBSVQGQJTYJQKW-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 441.56, ALogP 5.09, HBA 6, HBD 0, PSA 46.83, QED 0.24
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1
InChIKey: OFAIGZWCDGNZGT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 289.42, ALogP 3.38, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CC(c1ccco1)N(O)C(N)=O
InChIKey: YIBAXIRZUZKFMV-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 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 170.17, ALogP 1.11, HBA 3, HBD 2, PSA 79.7, QED 0.51
Compound (SMILES): CCc1cc(C(C)=O)c([O-])cc1OCCCOc1ccc2c(=O)c3cc(C(=O)[O-])ccc3oc2c1.[Na+].[Na+]
InChIKey: GZBGOBTXLAOZHD-UHFFFAOYSA-L
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 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 476.48, ALogP 4.96, HBA 7, HBD 2, PSA 123.27, QED 0.2
Compound (SMILES): COc1cc2c(cc1OC)NC(=O)N(CCN1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)C2
InChIKey: HJYOVHVIYFAHDI-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 = 122.6 nM (pChEMBL 6.909999847412109)
Descriptors: MW 437.54, ALogP 3.72, HBA 5, HBD 1, PSA 63.27, QED 0.75
Compound (SMILES): COc1cc2ncn(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2cc1OC
InChIKey: VPUVFWFLLOJNOU-OXJNMPFZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 435.52, ALogP 3.08, HBA 7, HBD 0, PSA 65.82, QED 0.59
Compound (SMILES): CCc1cnc(N)cc1C
InChIKey: HBNAZXFJYLXHLA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 136.2, ALogP 1.53, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): Cc1ccnc(N)c1N
InChIKey: RWGGFJXJRPCCGD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 123.16, ALogP 0.55, HBA 3, HBD 2, PSA 64.93, QED 0.53
Compound (SMILES): N#CC(C#N)=Cc1[nH]ccc1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: RCACIEKJQOIDQV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from the cloned human Dopamine receptor D2L stably expressed in Chinese hamster ovary (CHO) cells was determined.
Measurement: Ki = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.84, ALogP 3.42, HBA 4, HBD 1, PSA 69.85, QED 0.86
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CCc1cc(C(C)=O)c([O-])cc1OCCCOc1ccc(C(=O)c2cccc(C(=O)[O-])c2)cc1CCC(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: OGRQPMQFYAVOQE-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 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 534.56, ALogP 4.95, HBA 7, HBD 3, PSA 147.43, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)CN(CCN1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)CC2
InChIKey: WKPITOGUWYLINO-WMZHIEFXSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 422.57, ALogP 3.73, HBA 5, HBD 0, PSA 34.17, QED 0.71
Compound (SMILES): COCC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: JOOITSNPEJONKV-HOCLYGCPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 364.44, ALogP 2.05, HBA 5, HBD 2, PSA 93.73, QED 0.66
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCO
InChIKey: ZWXLHTWQEHZSAD-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against fatty acid amide hydrolase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 348.53, ALogP 5.67, HBA 3, HBD 1, PSA 46.53, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)C(=O)N(CCN1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)CC2
InChIKey: AVJFJYZQNQJPAE-PGRDOPGGSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 436.55, ALogP 3.37, HBA 5, HBD 0, PSA 51.24, QED 0.7
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(-c5ccccc5)sc4c3=O)C[C@@H]21
InChIKey: HKSUNNWTUBMNAB-GHTZIAJQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 473.6, ALogP 4.09, HBA 6, HBD 1, PSA 67.33, QED 0.47
Compound (SMILES): Cc1cc(N)nc(CCCc2ccccc2)c1
InChIKey: AYSDOKDTTQGSIU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 226.32, ALogP 3.15, HBA 2, HBD 1, PSA 38.91, QED 0.87
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N2C[C@H](OCOCCOC)[C@H](OCOCCOC)C2)OC1=O
InChIKey: JCZSKVIIDNNKIA-MICZZVCOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 890.04, ALogP 1.75, HBA 14, HBD 5, PSA 233.6, QED 0.06
Compound (SMILES): NCCCCN=C(N)N
InChIKey: QYPPJABKJHAVHS-UHFFFAOYSA-N
Target: Polyamine oxidase 1 (SINGLE PROTEIN), Zea mays
UniProt: O64411
Assay: Inhibition of maize PAO at pH 6.5 by spectrophotometry-based Dixon plot method
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 130.19, ALogP -1, HBA 2, HBD 3, PSA 90.42, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC1CCCCC1)c1ccc(CCCCn2ccnc2C)cc1
InChIKey: FQLJQZSFHVLNCA-ZPQRHCBNSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Compound was tested for its inhibitory activity against human N-Myristoyltransferase (NMT)
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 624.87, ALogP 3.89, HBA 7, HBD 5, PSA 151.37, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(=O)CC3)cc2)cc1
InChIKey: KLFOAKCPAGOTNG-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 417.48, ALogP 2.85, HBA 5, HBD 2, PSA 109.77, QED 0.72
Compound (SMILES): CCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: AZODBPSQRNONKH-NVXWUHKLSA-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 < 0.15 nM (pChEMBL 9.824000358581543)
Descriptors: MW 385.55, ALogP 2.92, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCCCCCCCCCCCO)CC(=O)NO)C(C)(C)C
InChIKey: AMOCYMNNMVOHOG-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 471.68, ALogP 3.84, HBA 5, HBD 5, PSA 127.76, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: VOHTXZWPKONFAR-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 483.74, ALogP 5.65, HBA 4, HBD 4, PSA 107.53, QED 0.1
Compound (SMILES): N=C(Nc1ccc(CCNCc2cccc(Cl)c2)cc1)c1cccs1
InChIKey: ZZVGLDBDDYESAB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM tetrahydrobiopterin, and human oxyhemoglobin (3 μM). For iNOS, CaCl2 and calmodulin were omitted and replaced with HEPES buffer (as neither are required for activation of iNOS). This assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader, and the dispensing of NOS enzyme and hemoglobin were automated; after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from the conversion of oxyhemoglobin to methemoglobin).
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.92, ALogP 5.17, HBA 3, HBD 3, PSA 47.91, QED 0.31
Compound (SMILES): Cc1ccc(/C=C2\CN3C4CCC3C(COC(=O)c3ccccc3)C2C4)cc1Cl
InChIKey: PNDOIIRQADCQOY-YBFXNURJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity reuptake of [3H]-NE (Norepinephrine transporter) into nerve ending synaptosomes prepared from brain regions
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.94, ALogP 5.37, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): COc1cc(C)c2ccc(Cc3cnc(N)nc3N)cc2n1
InChIKey: KTKIRQFPHXUYGX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Dihydrofolate reductase in Neisseria gonorrhoeae
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 295.35, ALogP 2.1, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): Cc1cc(N2CCOCC2)nc2cc(Cc3cnc(N)nc3N)ccc12
InChIKey: WQNAKTXBBGBITL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Dihydrofolate reductase in Neisseria gonorrhoeae
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 350.43, ALogP 1.93, HBA 7, HBD 2, PSA 103.18, QED 0.74
Compound (SMILES): C1=C(CN2CCOCC2)COc2c1cccc2OC[C@@H]1CNCCO1
InChIKey: RTKDBEOSPDFLGD-KRWDZBQOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.43, ALogP 1.16, HBA 6, HBD 1, PSA 52.19, QED 0.86
Compound (SMILES): CON(C)C(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1
InChIKey: ARAFDXZYAVDQKW-KPKJPENVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity reuptake of [3H]-NE (Norepinephrine transporter) into nerve ending synaptosomes prepared from brain regions
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 381.3, ALogP 3.88, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): COc1cc(C)c2cc(Cc3cnc(N)nc3N)cc(C)c2n1
InChIKey: IWDKIXLBKPVDAR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 309.37, ALogP 2.41, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): CCC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1
InChIKey: JVJYOCYVDQOIIM-KPKJPENVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity reuptake of [3H]-NE (Norepinephrine transporter) into nerve ending synaptosomes prepared from brain regions
Measurement: Ki = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 350.29, ALogP 4.84, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(F)cc1
InChIKey: UQARHYGLZSIVTP-XYOKQWHBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity reuptake of [3H]-NE (Norepinephrine transporter) into nerve ending synaptosomes prepared from brain regions
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 301.36, ALogP 2.86, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O=C(CCCCCCCCCC(=O)OCC1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1)OCC1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1
InChIKey: BQOGPUOADYKFOR-GFTXTJKWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity reuptake of [3H]-NE (Norepinephrine transporter) into nerve ending synaptosomes prepared from brain regions
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 828.75, ALogP 11.33, HBA 6, HBD 0, PSA 59.08, QED 0.12
Compound (SMILES): c1ccc(C2CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: XNXQFTTXHFQTRX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards cloned human Dopamine receptor D4 stably expressed in CHO cells was evaluated using [3H]spiperone as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 290.41, ALogP 4.55, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(C)c(Cl)c1
InChIKey: AVKXQSPVMFIMNB-NTUHNPAUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity reuptake of [3H]-NE (Norepinephrine transporter) into nerve ending synaptosomes prepared from brain regions
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.84, ALogP 3.69, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=S(=O)(NC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: IKASFGAIJDOSDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor by the displacement of [3H]spiperone from rat cortical membranes
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 505.57, ALogP 3.52, HBA 6, HBD 1, PSA 78.43, QED 0.48
Compound (SMILES): NC(CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)O)c1ccccc1)C(=O)O
InChIKey: ZPSKWMFLCHMEOY-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibitory activity was measured on recombinant human Glutathione S-transferase P
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 473.55, ALogP 1.54, HBA 6, HBD 5, PSA 158.82, QED 0.29
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(C)C=C2C
InChIKey: QKSPBAJKZHIVAW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Apparent binding affinity against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 325.42, ALogP 2.85, HBA 6, HBD 3, PSA 99.08, QED 0.8
Compound (SMILES): CCNCCc1cc(OC)c(Br)cc1OC
InChIKey: FTXAZQUDSNEXMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 288.19, ALogP 2.62, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): COc1cc(N2CCC3c4c(N)nc(N)nc4NCC3C2)cc(OC)c1OC
InChIKey: DUKSWTDASFETGZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 386.46, ALogP 1.7, HBA 9, HBD 3, PSA 120.78, QED 0.72
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ncc(F)cn3)CC2)cc1
InChIKey: RTKTZAFQKPVZCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor by the displacement of [3H]spiperone from rat cortical membranes
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 334.37, ALogP 2.35, HBA 5, HBD 0, PSA 41.49, QED 0.76
Compound (SMILES): Clc1ccc(/C=C2\CN3C4CCC3C(COc3ccc(I)cc3)C2C4)cc1Cl
InChIKey: XVYLXXCGYQYRLP-OQLLNIDSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity reuptake of [3H]-NE (Norepinephrine transporter) into nerve ending synaptosomes prepared from brain regions
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 526.25, ALogP 6.54, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): O=S(=O)(NC(CCCN1CCN(c2ncc(F)cn2)CC1)C1CCCCC1)c1ccc(F)cc1
InChIKey: ZOVSUSGKGBJVBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor by the displacement of [3H]spiperone from rat cortical membranes
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 493.62, ALogP 3.58, HBA 6, HBD 1, PSA 78.43, QED 0.58
Compound (SMILES): O=C(NC(CCCN1CCN(c2ncc(F)cn2)CC1)C1CCCCC1)c1ccc(F)cc1
InChIKey: ALIDGGPSZBTFKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor by the displacement of [3H]spiperone from rat cortical membranes
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 457.57, ALogP 4.04, HBA 5, HBD 1, PSA 61.36, QED 0.65
Compound (SMILES): NC(CCCN1CCN(c2ncc(F)cn2)CC1)C1CCCCC1
InChIKey: NZNCPUIWHKCOGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor by the displacement of [3H]spiperone from rat cortical membranes
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 335.47, ALogP 2.43, HBA 5, HBD 1, PSA 58.28, QED 0.87
Compound (SMILES): CC(=O)OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: XRTNIJWWOGBHSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor by the displacement of [3H]spiperone from rat cortical membranes
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.43, ALogP 2.96, HBA 6, HBD 0, PSA 58.56, QED 0.68