lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C#Cc1cccc(Oc2ccccc2)c1)N(O)C(N)=O
InChIKey: VHJYPHFCUXUJPI-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 296.33, ALogP 2.99, HBA 3, HBD 2, PSA 75.79, QED 0.52
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc(Cl)cc1)C(=O)O)C(=O)O
InChIKey: NAVAGRCBXRSPTH-QNDCKANFSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Compound was tested for binding affinity against human Ionotropic glutamate receptor AMPA 2 in HK293 cells using [3H]AMPA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.74, ALogP 2.25, HBA 3, HBD 3, PSA 100.62, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCNC(=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: XZGOGPXRZKJHLH-AXOWIMNESA-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 868.05, ALogP 0.54, HBA 8, HBD 9, PSA 275.1, QED 0.09
Compound (SMILES): [O-][S@+](CC1(O)CCN(CCc2c[nH]c3ccc(F)cc23)CC1)c1ccccc1
InChIKey: VWIWOPFCNLLGBQ-MUUNZHRXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity by displacement of radiolabeled GR-100679 from Tachykinin receptor 2 from homogenized rat colon
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 400.52, ALogP 3.48, HBA 3, HBD 2, PSA 62.32, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O
InChIKey: BOCUKUHCLICSIY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.89, ALogP 1.23, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): N#CC(C#N)=Cc1[nH]ccc1CN1CCN(c2ccccc2)CC1
InChIKey: JXPFVJLJUKGXQP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity of compound towards human cloned Dopamine receptor D4.4 expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 317.4, ALogP 2.77, HBA 4, HBD 1, PSA 69.85, QED 0.88
Compound (SMILES): N#CC(C#N)=Cc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)[nH]1
InChIKey: HEBQIUNCEBCMFD-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 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 351.84, ALogP 3.42, HBA 4, HBD 1, PSA 69.85, QED 0.86
Compound (SMILES): CCCCCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: UNCCSMDIPJFYDP-BDAKNGLRSA-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 = 7207 nM (pChEMBL 5.139999866485596)
Descriptors: MW 231.29, ALogP 1.46, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): CCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KXVTWKUIWACPEZ-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 189.21, ALogP 0.29, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/Cl)C(=O)O)C(=O)O
InChIKey: TZGPLLGAODQFNE-NQNGVJOPSA-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 = 2893 nM (pChEMBL 5.539999961853027)
Descriptors: MW 221.64, ALogP 0.63, HBA 3, HBD 3, PSA 100.62, QED 0.61
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(Cc2nc(Cc3ccc4ccccc4c3)cs2)cc1
InChIKey: WXNBPORPPAPHMU-DHUJRADRSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 634.83, ALogP 6.54, HBA 7, HBD 3, PSA 104.21, QED 0.12
Compound (SMILES): CCCCCCCCc1csc(Cc2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)n1
InChIKey: QABNYJAOJSVFTR-YTTGMZPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]iodocyanopindolol
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 606.86, ALogP 6.7, HBA 7, HBD 3, PSA 104.21, QED 0.11
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)n2)cc1
InChIKey: YKAVVIHZGFUKAP-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 613.76, ALogP 5.5, HBA 8, HBD 4, PSA 133.31, QED 0.14
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1)OCc1ccccc1
InChIKey: GTTXOKRFAXQYEU-VWLOTQADSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Concentration required for binding affinity to neurokinin (NK2) receptor in hamster urinary bladder
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 441.53, ALogP 4.36, HBA 3, HBD 3, PSA 83.22, QED 0.36
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CC(=O)N2C[C@H](OCOC)[C@H](OCOC)C2)Cc2ccccc2)OC1=O
InChIKey: XDZOMKZUBUHOHZ-MSXNJZMTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 770.92, ALogP 2.16, HBA 11, HBD 4, PSA 193.88, QED 0.14
Compound (SMILES): CC(c1ccsc1)N(O)C(N)=O
InChIKey: PFMLWNKVWINRRO-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 186.24, ALogP 1.58, HBA 3, HBD 2, PSA 66.56, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cc4ccccc4o3)cs2)cc1
InChIKey: PVFRBOLJUSQATI-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity (measured using [125I]iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 596.73, ALogP 6.28, HBA 8, HBD 3, PSA 117.35, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cc4ccccc4s3)cs2)cc1
InChIKey: NBFWPPOLIJRMER-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity (measured using [125I]iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 612.8, ALogP 6.75, HBA 8, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCN(Cc1ccccc1)C2
InChIKey: LUEXTQZEWNFRIZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.92, ALogP 4.77, HBA 4, HBD 1, PSA 46.33, QED 0.66
Compound (SMILES): N#CC(C#N)=Cc1cc(CN2CCN(c3ccccc3)CC2)c[nH]1
InChIKey: FASYQPOSAUOTDU-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 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 317.4, ALogP 2.77, HBA 4, HBD 1, PSA 69.85, QED 0.88
Compound (SMILES): CC(=O)NCCCCCc1csc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)n1
InChIKey: PFUQHECIXMHSSX-PMERELPUSA-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 607.8, ALogP 4.72, HBA 8, HBD 4, PSA 133.31, QED 0.14
Compound (SMILES): Cc1ccc(C(C)N(O)C(N)=O)s1
InChIKey: KOGZKDFYLMFBKB-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 200.26, ALogP 1.89, HBA 3, HBD 2, PSA 66.56, QED 0.57
Compound (SMILES): CC(c1ccc(Cc2ccccc2)s1)N(O)C(N)=O
InChIKey: VXOVZBJZWNRIDO-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 276.36, ALogP 3.17, HBA 3, HBD 2, PSA 66.56, QED 0.67
Compound (SMILES): N#CC(C#N)=Cc1ccc(CN2CCN(c3ccccc3)CC2)[nH]1
InChIKey: FMWVLGRDWGHGJV-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.4, ALogP 2.77, HBA 4, HBD 1, PSA 69.85, QED 0.88
Compound (SMILES): CC(c1ccc(-c2cccs2)s1)N(O)C(N)=O
InChIKey: LGHLTWATXWDXKA-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 268.36, ALogP 3.31, HBA 4, HBD 2, PSA 66.56, QED 0.66
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)N(C)CCOCOCCOC)OC1=O
InChIKey: IWTUMTQOIIHVQC-PJRHAEEISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 773.93, ALogP 1.99, HBA 11, HBD 5, PSA 205.91, QED 0.08
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)C(C)C)OC1=O
InChIKey: POTCTOHRDLVUOY-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 654.81, ALogP 2.49, HBA 8, HBD 5, PSA 174.98, QED 0.18
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O
InChIKey: MCHMSEFZIGFZBO-BZZMOAOGSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]- ANP from the Atrial natriuretic peptide receptor A.
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1665.88
Compound (SMILES): O=C(Cc1ccccc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: NYBZRUOSBRYIDG-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 379.24, ALogP 3.66, HBA 3, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): CC(c1ccc(/C=C/c2ccccc2)s1)N(O)C(N)=O
InChIKey: RZLWAGKCLWKSNW-BQYQJAHWSA-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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 288.37, ALogP 3.75, HBA 3, HBD 2, PSA 66.56, QED 0.66
Compound (SMILES): NC(=O)N(O)CC1CC1c1ccoc1
InChIKey: BNXNFRANHZTCGC-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 196.21, ALogP 1.15, HBA 3, HBD 2, PSA 79.7, QED 0.56
Compound (SMILES): CC(C1CC1c1ccco1)N(O)C(N)=O
InChIKey: FKTIXGGTGQFJKG-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 210.23, ALogP 1.54, HBA 3, HBD 2, PSA 79.7, QED 0.59
Compound (SMILES): NC(=O)N(O)CC1CC1c1ccco1
InChIKey: QKDYLEPNWGFUAB-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 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 196.21, ALogP 1.15, HBA 3, HBD 2, PSA 79.7, QED 0.56
Compound (SMILES): C=CC[C@@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: APFSBOCBNKHACW-WDSKDSINSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 187.19, ALogP 0.07, HBA 3, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): C=CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: APFSBOCBNKHACW-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Effective concentration required for evoking response in HEK293 cell
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 187.19, ALogP 0.07, HBA 3, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): CCCC#CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: VPNSABLBNUHHRR-BDAKNGLRSA-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 = 68547 nM (pChEMBL 4.159999847412109)
Descriptors: MW 227.26, ALogP 0.68, HBA 3, HBD 3, PSA 100.62, QED 0.58
Compound (SMILES): C/C(=C\c1ccccc1)C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KXNAWNLNEPJGOW-HKCLJGFPSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 277.32, ALogP 1.98, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): CC(c1ccc(-c2ccccn2)s1)N(O)C(N)=O
InChIKey: XASWLDFYCYSTDV-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.32, ALogP 2.64, HBA 4, HBD 2, PSA 79.45, QED 0.66
Compound (SMILES): CC(c1ccc(-c2ccccc2)s1)N(O)C(N)=O
InChIKey: MDNYBMLOOGWOAC-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 262.33, ALogP 3.25, HBA 3, HBD 2, PSA 66.56, QED 0.66
Compound (SMILES): NC(=O)N(O)C/C=C/c1ccsc1
InChIKey: ZBIXBOYBNVVYBL-OWOJBTEDSA-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 198.25, ALogP 1.53, HBA 3, HBD 2, PSA 66.56, QED 0.57
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)N2CCOCC2)OC1=O
InChIKey: IYYVLVVSDIAVNT-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 697.83, ALogP 1.76, HBA 9, HBD 5, PSA 187.45, QED 0.18
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1c(OC)ccc(OC)c1-3
InChIKey: VOWGXLROCIXGGB-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity of compound against Dopamine receptor D2 binding site using radioligand [3H]spiperone
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 323.44, ALogP 4.24, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): Cc1ccsc1CN(O)C(N)=O
InChIKey: VTZSNBXHPCCGMA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 186.24, ALogP 1.33, HBA 3, HBD 2, PSA 66.56, QED 0.54
Compound (SMILES): N#CC(C#N)=Cc1cc(CN2CCN(c3ccc(Cl)cc3)CC2)c[nH]1
InChIKey: LGXAESURRIWEJV-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 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 351.84, ALogP 3.42, HBA 4, HBD 1, PSA 69.85, QED 0.86
Compound (SMILES): O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: NAXSRXHZFIBFMI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha by Gal4 assay
Measurement: EC50 = 1128 nM (pChEMBL 5.949999809265137)
Descriptors: MW 582.06, ALogP 8.09, HBA 3, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): NC(=O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: ZVWVNNYZOBNFFJ-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 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 581.08, ALogP 7.49, HBA 3, HBD 1, PSA 55.56, QED 0.17
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)C(=O)NC3
InChIKey: SUEMEPLCFVXWCH-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 339.4, ALogP 4.22, HBA 3, HBD 1, PSA 38.96, QED 0.45
Compound (SMILES): CC(/C=C/c1ccsc1)N(O)C(N)=O
InChIKey: HUOWWDPTVRQXSL-NSCUHMNNSA-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 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 212.27, ALogP 1.92, HBA 3, HBD 2, PSA 66.56, QED 0.59
Compound (SMILES): CCn1c2ccccc2c2c3c(c4c5ccccc5n(CC)c4c21)C(=O)NC3
InChIKey: SBFVKANENMMCOE-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 367.45, ALogP 5.19, HBA 3, HBD 1, PSA 38.96, QED 0.46
Compound (SMILES): NC(=O)N(O)C/C=C/c1ccc(-c2ccccc2)o1
InChIKey: LEXWFVJWXZBMPB-QPJJXVBHSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 258.28, ALogP 2.73, HBA 3, HBD 2, PSA 79.7, QED 0.65
Compound (SMILES): CC(C)=CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: YQLVVDPAYJAXJG-SFYZADRCSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 42809 nM (pChEMBL 4.369999885559082)
Descriptors: MW 215.25, ALogP 0.85, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): Cc1ccc(C(O)(C(=O)NCCCN2CCC(C#N)(c3ccccc3C)CC2)c2ccc(C)cc2)cc1
InChIKey: FJFCVNFWRHPKPL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity towards cloned human Alpha-1B adrenergic receptor
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 495.67, ALogP 4.91, HBA 4, HBD 2, PSA 76.36, QED 0.44
Compound (SMILES): Cc1ccsc1C(C)N(O)C(N)=O
InChIKey: JUNFOLSZQSXWLH-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 200.26, ALogP 1.89, HBA 3, HBD 2, PSA 66.56, QED 0.57
Compound (SMILES): Cc1cc(C(C)N(O)C(N)=O)c(C)s1
InChIKey: RVEUAFACUNFOMT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 214.29, ALogP 2.2, HBA 3, HBD 2, PSA 66.56, QED 0.59
Compound (SMILES): CC(=O)NCCCCCCNC(C)=O
InChIKey: BNQSTAOJRULKNX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 200.28, ALogP 0.82, HBA 2, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): NC(=O)N(O)Cc1cccc2c1oc1ccccc12
InChIKey: GQRHYEOVAPBDTF-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 256.26, ALogP 2.86, HBA 3, HBD 2, PSA 79.7, QED 0.55
Compound (SMILES): CC(/C=C/c1ccoc1)N(O)C(N)=O
InChIKey: QMLMIGBLKKLTJR-NSCUHMNNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 196.21, ALogP 1.45, HBA 3, HBD 2, PSA 79.7, QED 0.57
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc(C(F)(F)F)cc1)C(=O)O)C(=O)O
InChIKey: OGVMNJLNYPBQAR-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 = 43929 nM (pChEMBL 4.360000133514404)
Descriptors: MW 331.29, ALogP 2.61, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CC(=O)N(C)CCOCOCCOC)Cc2ccccc2)OC1=O
InChIKey: JZRFAIHFMIECQR-AJISXOSTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 742.91, ALogP 2.44, HBA 10, HBD 4, PSA 184.65, QED 0.1
Compound (SMILES): CC(c1cccs1)N(O)C(N)=O
InChIKey: AJJJJDIJBDNKBV-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 186.24, ALogP 1.58, HBA 3, HBD 2, PSA 66.56, QED 0.54
Compound (SMILES): CC(c1ccc(CC(=O)NCc2ccccc2)o1)N(O)C(N)=O
InChIKey: ABUXVEJMBFYGNK-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.35, ALogP 1.97, HBA 4, HBD 3, PSA 108.8, QED 0.56
Compound (SMILES): CC(/C=C/c1ccco1)N(O)C(N)=O
InChIKey: YQJQAHKVGNEMLM-SNAWJCMRSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 196.21, ALogP 1.45, HBA 3, HBD 2, PSA 79.7, QED 0.57
Compound (SMILES): CCCCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: BKBDKDBPUAZQBT-SFYZADRCSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 41152 nM (pChEMBL 4.389999866485596)
Descriptors: MW 217.26, ALogP 1.07, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CC(c1cc2ccsc2s1)N(O)C(N)=O
InChIKey: MPKUBEKKAWQRAF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 242.32, ALogP 2.79, HBA 4, HBD 2, PSA 66.56, QED 0.63
Compound (SMILES): O=C1NCc2c1c1c3ccccc3[nH]c1c1c2c2ccccc2n1CC(O)CO
InChIKey: ORVBHEPUEWLODK-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 385.42, ALogP 3.03, HBA 4, HBD 4, PSA 90.28, QED 0.38
Compound (SMILES): Cc1ccc(/C=C/C(C)N(O)C(N)=O)o1
InChIKey: AIUMBEQUTVLBBS-HWKANZROSA-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 210.23, ALogP 1.76, HBA 3, HBD 2, PSA 79.7, QED 0.59
Compound (SMILES): Cc1ccc(/C=C/CN(O)C(N)=O)o1
InChIKey: IYXXVVRCYVZFNU-NSCUHMNNSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 196.21, ALogP 1.37, HBA 3, HBD 2, PSA 79.7, QED 0.57
Compound (SMILES): CN1Cc2c(c3c4ccccc4n(C)c3c3c2c2ccccc2n3CCC#N)C1=O
InChIKey: ONNADZZVJAPZJC-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.46, ALogP 4.94, HBA 4, HBD 0, PSA 53.96, QED 0.43
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1cccc2ccccc12)C(=O)O)C(=O)O
InChIKey: SMOYAGNGDQVXBT-XSXXPSGLSA-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 = 4366 nM (pChEMBL 5.360000133514404)
Descriptors: MW 313.35, ALogP 2.75, HBA 3, HBD 3, PSA 100.62, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=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: LSWNJMISCWEBER-OXWDOHASSA-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 896.11, ALogP 1.32, HBA 8, HBD 9, PSA 275.1, QED 0.09
Compound (SMILES): CC(=O)OCC1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: HJKKWIJTYBPLCJ-WUJWULDRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high-affinity uptake of [3H]dopamine at dopamine transporter into rat striatal nerve endings (synaptosomes)
Measurement: IC50 = 2023 nM (pChEMBL 5.690000057220459)
Descriptors: MW 281.78, ALogP 2.94, HBA 3, HBD 0, PSA 29.54, QED 0.8
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)N(C)CC(O)CO)OC1=O
InChIKey: IVWGTWKTJPINNF-RRRYISNWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 715.85, ALogP 0.71, HBA 10, HBD 7, PSA 218.68, QED 0.11
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3
InChIKey: YLDKSXXXIVZVJZ-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: In vitro for inhibitory activity against cAMP-dependent protein kinase from bovine heart (A-kinase)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 4.21, HBA 2, HBD 2, PSA 49.82, QED 0.44
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CC(F)F)c4c21)CNC3=O
InChIKey: SEAHSSUYMJWMKY-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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 389.4, ALogP 4.95, HBA 3, HBD 1, PSA 38.96, QED 0.46
Compound (SMILES): CC(c1cc2cc(Cl)ccc2o1)N(O)C(N)=O
InChIKey: BPZSEQWLJDZAQC-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 254.67, ALogP 2.92, HBA 3, HBD 2, PSA 79.7, QED 0.64
Compound (SMILES): Cc1ccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)cc1
InChIKey: XTGCHIIKJWMWQR-XDYXTIEYSA-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 = 4375 nM (pChEMBL 5.360000133514404)
Descriptors: MW 277.32, ALogP 1.9, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): N#CCCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3
InChIKey: OYIIOLJNSPALSW-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 364.41, ALogP 4.59, HBA 3, HBD 2, PSA 73.61, QED 0.48
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc(OC(F)(F)F)cc1)C(=O)O)C(=O)O
InChIKey: HBIISIAARBTBHY-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 = 11185 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.29, ALogP 2.49, HBA 4, HBD 3, PSA 109.85, QED 0.67
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)O)C(=O)O
InChIKey: BULGXLRXTZIIKZ-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 = 3845 nM (pChEMBL 5.420000076293945)
Descriptors: MW 308.29, ALogP 1.5, HBA 5, HBD 3, PSA 143.76, QED 0.49
Compound (SMILES): N[C@@H](C[C@@H](CC#Cc1ccccc1)C(=O)O)C(=O)O
InChIKey: WJHKVWNKYRFLBD-NEPJUHHUSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 261.28, ALogP 0.93, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1cc(F)cc(F)c1)c1ccccn1
InChIKey: AWNVXDSGXRUHRY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: pA2 for inhibition of NPY-stimulated [Ca2+] mobilization in HEL cells
Measurement: Kd = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 398.46, ALogP 3.35, HBA 3, HBD 4, PSA 89.48, QED 0.25
Compound (SMILES): NC(=O)N(O)C/C=C/c1ccoc1
InChIKey: OSVNFJUYRSWWPT-OWOJBTEDSA-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 182.18, ALogP 1.06, HBA 3, HBD 2, PSA 79.7, QED 0.54
Compound (SMILES): CCn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: YTQNBLLXFMVGGN-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 392.46, ALogP 5.08, HBA 4, HBD 1, PSA 62.75, QED 0.47
Compound (SMILES): O=C(O)CCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3
InChIKey: VSIOBOPKCYGOGD-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 383.41, ALogP 4.15, HBA 3, HBD 3, PSA 87.12, QED 0.44
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-BKTLRGHCSA-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 882.08, ALogP 0.93, HBA 8, HBD 9, PSA 275.1, QED 0.09
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)N(C)CCOCOC)OC1=O
InChIKey: YLUIODVEQWMRRU-QEUNAIBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 729.88, ALogP 1.98, HBA 10, HBD 5, PSA 196.68, QED 0.1
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CC(=O)N(C)CCOCOC)Cc2ccccc2)OC1=O
InChIKey: BLTYAQBLWIMBHV-QCZWDIFZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 698.86, ALogP 2.42, HBA 9, HBD 4, PSA 175.42, QED 0.12
Compound (SMILES): CN(C)C1CCC2(C)CC1(CO)Cc1ccc(O)cc12
InChIKey: DYPNTTBEDJXBAY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]U-69593 at Opioid receptor kappa 1 binding site
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 275.39, ALogP 2.3, HBA 3, HBD 2, PSA 43.7, QED 0.87
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-WXSCBCFWSA-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 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 811.99, ALogP -0.03, HBA 8, HBD 9, PSA 272.02, QED 0.09
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)ncc2Br)cc1
InChIKey: YMPWYIHAVYUJEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of checkpoint kinase-1
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 415.25, ALogP 4.43, HBA 6, HBD 3, PSA 96.37, QED 0.55
Compound (SMILES): COc1ccc(OC)c2c1C[C@@H]1c3c(cccc3-2)CCN1C
InChIKey: DYMYTLRHYCZMTM-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity of compound against Dopamine receptor D2 binding site using radioligand [3H]spiperone
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CC(c1nc2ccccc2s1)N(O)C(N)=O
InChIKey: WMWPVPCFNRZCQH-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 237.28, ALogP 2.13, HBA 4, HBD 2, PSA 79.45, QED 0.62
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Mus musculus
UniProt: P16277
Assay: Tested for inhibition of general tyrosine-specific protein kinase activity from murine B cell lysate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): NC(N)=NCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CCCNC1=O
InChIKey: KWGUJHWVTUTXTJ-GNBZLLLQSA-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 840.04, ALogP 0.75, HBA 8, HBD 9, PSA 272.02, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CNC(=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: CDFLGDRVBOZIAS-QXXPMLATSA-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 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 854.03, ALogP 0.15, HBA 8, HBD 9, PSA 275.1, QED 0.09
Compound (SMILES): CC(c1ccccc1-c1cccc2ccccc12)N(O)C(N)=O
InChIKey: ZFJNSBGGJSQMAB-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.37, ALogP 4.34, HBA 2, HBD 2, PSA 66.56, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O
InChIKey: BFCFDUDISIBVNN-BVXMOABCSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]- ANP from the Atrial natriuretic peptide receptor A.
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1663.95
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CC(=O)N(C)CCO)Cc2ccccc2)OC1=O
InChIKey: XRWIXYJMRXSNIB-GXPIJPPGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 654.81, ALogP 1.79, HBA 8, HBD 5, PSA 177.19, QED 0.17
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](O)[C@@H](O)C2)OC1=O
InChIKey: QDIKJNAKIBUDPQ-XJHZBCOISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 713.83, ALogP 0.46, HBA 10, HBD 7, PSA 218.68, QED 0.14
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CC(=O)N(C)CCOC)Cc2ccccc2)OC1=O
InChIKey: BGSKVEJIUFEIND-BQBSFFJSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 668.84, ALogP 2.45, HBA 8, HBD 4, PSA 166.19, QED 0.19
Compound (SMILES): Cc1ccc(CN(O)C(N)=O)o1
InChIKey: HJZQMZFSCGWETN-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 170.17, ALogP 0.86, HBA 3, HBD 2, PSA 79.7, QED 0.51
Compound (SMILES): CC(c1ccc(COCc2ccccc2)o1)N(O)C(N)=O
InChIKey: LVMYDBXPMONGHK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 290.32, ALogP 2.83, HBA 4, HBD 2, PSA 88.93, QED 0.63
Compound (SMILES): CCOCc1ccc(C(C)N(O)C(N)=O)o1
InChIKey: SGRFNQXXXLNXIM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 228.25, ALogP 1.65, HBA 4, HBD 2, PSA 88.93, QED 0.59
Compound (SMILES): COc1ccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)cc1
InChIKey: ZINHHWKDUGUJCP-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 = 22340 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.32, ALogP 1.6, HBA 4, HBD 3, PSA 109.85, QED 0.67
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CC(=O)N2C[C@H](OCOCCOC)[C@H](OCOCCOC)C2)Cc2ccccc2)OC1=O
InChIKey: LRHAWEOLBYPKLR-BJKCDDIJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 859.03, ALogP 2.2, HBA 13, HBD 4, PSA 212.34, QED 0.08
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CC(c1ccc(-c2ccccn2)o1)N(O)C(N)=O
InChIKey: ZZYYAJQBEKNROQ-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 247.25, ALogP 2.17, HBA 4, HBD 2, PSA 92.59, QED 0.64
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](OCOC)[C@H](OCOC)C2)OC1=O
InChIKey: JMMOGQZEXRYUGA-AZLCARDZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 801.94, ALogP 1.72, HBA 12, HBD 5, PSA 215.14, QED 0.11
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccccc1Cl)C(=O)O)C(=O)O
InChIKey: XKKGRODPPCESPG-PEWKINPCSA-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 = 1404 nM (pChEMBL 5.849999904632568)
Descriptors: MW 297.74, ALogP 2.25, HBA 3, HBD 3, PSA 100.62, QED 0.72
Compound (SMILES): CC(c1ccc(-c2ccccc2)o1)N(O)C(N)=O
InChIKey: ANWBRNBFWNTBRG-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 246.27, ALogP 2.78, HBA 3, HBD 2, PSA 79.7, QED 0.65