lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]c2ncnc(Nc3cccc(F)c3)c2c1C
InChIKey: QQBKALJLRAEGBT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 256.28, ALogP 3.46, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1
InChIKey: UPSPUYADGBWSHF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: DRUGMATRIX: Aldose Reductase enzyme inhibition (substrate: DL-Glyceraldehyde)
Measurement: IC50 = 2153 nM (pChEMBL 5.670000076293945)
Descriptors: MW 257.29, ALogP 2.19, HBA 3, HBD 1, PSA 59.3, QED 0.85
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CO)C(=O)NO)C(C)(C)C
InChIKey: MOODLLAARDEUNJ-GRYCIOLGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory potency against Tumor necrosis factor alpha converting enzyme (TACE)
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 345.44, ALogP 0.04, HBA 5, HBD 5, PSA 127.76, QED 0.31
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)nn1-c1ccccc1
InChIKey: PTTMRWPFUOSQPE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 (NPY5) in HEK 293 cell line assayed by using [125I]PYY as radioligand
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 346.22, ALogP 4.74, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): Cc1nc(O)c2c(ccc3c(I)cccc32)n1
InChIKey: WFLKQHAGPPDJRD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Activity against human thymidylate synthase (TS)
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 336.13, ALogP 3.4, HBA 3, HBD 1, PSA 46.01, QED 0.51
Compound (SMILES): O=C(O)c1ccc2c(c1)OCC(c1ccc(O)c(C34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c1)=C2
InChIKey: HOSPAGARPOGDKT-RWGYUTSKSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity towards Retinoic acid receptor alpha
Measurement: Ki = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 402.49, ALogP 5.49, HBA 3, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): Cc1ccc(-c2ccc3c(C)cc(Oc4ccc(C(=N)N)cc4)nc3c2)cc1
InChIKey: DMBWVWSYVUFQKW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin in human plasma
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 367.45, ALogP 5.6, HBA 3, HBD 2, PSA 71.99, QED 0.36
Compound (SMILES): CCOC(=O)/C=C(\C)c1ccc2c(C)cc(Oc3ccc(C(=N)N)cc3)nc2c1
InChIKey: KNKTVUFYEBQQAX-WYMLVPIESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin in human plasma
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 389.46, ALogP 4.59, HBA 5, HBD 2, PSA 98.29, QED 0.28
Compound (SMILES): C/C(=C\C(=O)O)c1ccc2c(C)cc(Oc3ccc(C(=N)N)cc3)nc2c1
InChIKey: TWRHMDJPLBCLMU-ZRDIBKRKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin in human plasma
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 361.4, ALogP 4.11, HBA 4, HBD 3, PSA 109.29, QED 0.36
Compound (SMILES): CCOC(=O)C1(c2ccc3c(C)cc(Oc4ccc(C(=N)N)cc4)nc3c2)CCCC1
InChIKey: XCVKPLFBAXRCKB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 417.51, ALogP 4.99, HBA 5, HBD 2, PSA 98.29, QED 0.33
Compound (SMILES): CCCN1CCc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: VCGNGVUFQSTPML-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 390.57, ALogP 5.33, HBA 3, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CCCCN1CCc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: OXEYNPROGKVXDG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 404.6, ALogP 5.72, HBA 3, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): Cc1cccc(Nc2ncnc3[nH]c(C)c(C)c23)c1
InChIKey: AHLNGYPZYMUEFB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 252.32, ALogP 3.63, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)nn1-c1cccs1
InChIKey: LQGBPKCKDMLBCL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 (NPY5) in HEK 293 cell line assayed by using [125I]PYY as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.25, ALogP 4.8, HBA 4, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): CC1=CC(N)=NCC1C
InChIKey: XSBPJMLMXBSYJN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Concentration required to inhibit Inducible nitric oxide synthase over expressed in A549 cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 124.19, ALogP 0.94, HBA 2, HBD 1, PSA 38.38, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)n2)c1
InChIKey: HRGLAXOOPLEVDQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 (NPY5) in HEK 293 cell line assayed by using [125I]PYY as radioligand
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 359.35, ALogP 4.76, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(C2=Cc3ccc(C(=O)O)cc3OC2)ccc1O
InChIKey: UQCXBXLOSYAUCJ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity towards Retinoic acid receptor alpha
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 324.38, ALogP 4.32, HBA 3, HBD 2, PSA 66.76, QED 0.86
Compound (SMILES): Cc1nc(O)c2c(ccc3c(Cl)cccc32)n1
InChIKey: AMXPLCJGGVZZLX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Activity against human thymidylate synthase (TS)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 244.68, ALogP 3.45, HBA 3, HBD 1, PSA 46.01, QED 0.62
Compound (SMILES): Nc1nc(O)c2c(ccc3c(Cl)cccc32)n1
InChIKey: IQJRKPRQYZXYQM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 245.67, ALogP 2.72, HBA 4, HBD 2, PSA 72.03, QED 0.6
Compound (SMILES): Nc1nc(O)c2c(ccc3c(F)cccc32)n1
InChIKey: GXDQYMHDWRIWRC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 229.21, ALogP 2.21, HBA 4, HBD 2, PSA 72.03, QED 0.58
Compound (SMILES): Nc1nc(O)c2c(ccc3ccccc32)n1
InChIKey: ZMIUJNZPUYHCIH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 211.22, ALogP 2.07, HBA 4, HBD 2, PSA 72.03, QED 0.56
Compound (SMILES): CN1CCC[C@H]1COc1cccc(F)c1
InChIKey: YMSPBBGEZQILFC-NSHDSACASA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 209.26, ALogP 2.3, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Nc1nc(N)nc(Nc2ccc([As]3SCC(CO)S3)cc2)n1
InChIKey: JCYZMTMYPZHVBF-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 398.35
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)NC1(C(=O)NO)Cc2ccccc2C1
InChIKey: ZDTUTLLGKSZRLB-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P34948
Assay: Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 423.3, ALogP 3.31, HBA 4, HBD 3, PSA 87.66, QED 0.36
Compound (SMILES): NNC(=O)C1(NC(=O)CCCOc2ccc(Cl)cc2Cl)Cc2ccccc2C1
InChIKey: KBDXNIYSGHXTIY-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P34948
Assay: Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.31, ALogP 2.8, HBA 4, HBD 3, PSA 93.45, QED 0.28
Compound (SMILES): CNC(=O)C1(NC(=O)CCCOc2ccc(Cl)cc2Cl)Cc2ccccc2C1
InChIKey: REMXZVIVDDBBOE-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P34948
Assay: Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 421.32, ALogP 3.55, HBA 3, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): OCCN(CCO)C1=NC(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2N1
InChIKey: ZIVMHEUYSBBIDY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 506.65, ALogP -0.19, HBA 12, HBD 5, PSA 144.05, QED 0.27
Compound (SMILES): Cc1cc(C(=O)Nc2ccccn2)nn1-c1cccc(C(F)(F)F)c1
InChIKey: IQQKFFBIVHLYJK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 (NPY5) in HEK 293 cell line assayed by using [125I]PYY as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.31, ALogP 3.85, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): Nc1nc(O)c2c(ccc3c(I)cccc32)n1
InChIKey: SILDNISDKNZJHT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 337.12, ALogP 2.68, HBA 4, HBD 2, PSA 72.03, QED 0.49
Compound (SMILES): CN1CCC2(CC1)OC(=O)N(CC(N)=O)C2=O
InChIKey: XUGJRRKIWFPXGG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 241.25, ALogP -1.09, HBA 5, HBD 1, PSA 92.94, QED 0.66
Compound (SMILES): C=CCN1C(=O)OC2(CCN(C)CC2)C1=O
InChIKey: WTZBFOXXTSPHQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 224.26, ALogP 0.62, HBA 4, HBD 0, PSA 49.85, QED 0.64
Compound (SMILES): CN1CCC[C@H]1COc1cccc(Cl)c1
InChIKey: HHHQUBTUZNUUQN-NSHDSACASA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 225.72, ALogP 2.81, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CN1CCC[C@@H]1COc1cccc(F)c1
InChIKey: YMSPBBGEZQILFC-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 209.26, ALogP 2.3, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Fc1cccc(OC[C@H]2CCCN2)c1
InChIKey: CZMLRTHMBKPCPS-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 195.24, ALogP 1.96, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CCOc1cc(OCC)c2c(=O)c(OCC)c(-c3ccccc3)oc2c1
InChIKey: YMQQPRDUZIXHBJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]PIA displacement.
Measurement: Ki = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.4, ALogP 4.66, HBA 5, HBD 0, PSA 57.9, QED 0.62
Compound (SMILES): O=P(O)(O)OC1COC(O)C(O)C1O
InChIKey: MVBSAFHMRREWNO-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Compound was tested for inhibition of yeast phosphomannose isomerase (PMI)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 230.11, ALogP -2.47, HBA 6, HBD 5, PSA 136.68, QED 0.33
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCN2Cc1ccccc1
InChIKey: YCTWZDMIQMYEFZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 438.62, ALogP 6.12, HBA 3, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): COc1cccc(CN2CCC(CCC(=O)c3ccc4c(c3)CCN4)CC2)c1
InChIKey: OQUGQBUZOCXPCA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 378.52, ALogP 4.54, HBA 4, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c1cccc2ccccc12
InChIKey: SLMHRTVOIZHRHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor stably transfected to HEK 293 human embryonic kidney cells using [3H]-lysergic acid diethylamide as radioligand
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 408.52, ALogP 4.14, HBA 5, HBD 0, PSA 51.54, QED 0.48
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)n2cc(CCN(C)C)c3ccc(OC)cc32)c1
InChIKey: NLMPKLZUGQUUOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor stably transfected to HEK 293 human embryonic kidney cells using [3H]-lysergic acid diethylamide as radioligand
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 418.52, ALogP 3.01, HBA 7, HBD 0, PSA 70, QED 0.56
Compound (SMILES): Nc1nc(O)c2c(ccc3ccc(Br)c([N+](=O)[O-])c32)n1
InChIKey: VQHCXCBRGLBXBR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 335.12, ALogP 2.74, HBA 6, HBD 2, PSA 115.17, QED 0.4
Compound (SMILES): COC(=O)CN1C(=O)OC2(CCN(C)CC2)C1=O
InChIKey: JPSFNAICVHINOA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 256.26, ALogP -0.4, HBA 6, HBD 0, PSA 76.15, QED 0.63
Compound (SMILES): Cc1[nH]c2ncnc(Nc3ccccc3)c2c1C
InChIKey: CGSZHEPJBCJZLG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 238.29, ALogP 3.32, HBA 3, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): COc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
InChIKey: QBWMZVFWLZJROU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 294.36, ALogP 3.59, HBA 4, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc(S(=O)(=O)NC(=O)c3ccccc3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: DCPGSIJXKCHSLS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor was measured by displacement of [125I]CCK from guinea pig cortical membranes
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 573.68, ALogP 4.3, HBA 6, HBD 3, PSA 137.04, QED 0.4
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): Cc1c(CCN2CCOCC2)c2ccccc2n1C(=O)c1cccc2ccccc12
InChIKey: FKFDKPAJXHDYTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity against recombinant human central cannabinoid receptor 1
Measurement: Ki = 2183 nM (pChEMBL 5.659999847412109)
Descriptors: MW 398.51, ALogP 4.67, HBA 4, HBD 0, PSA 34.47, QED 0.5
Compound (SMILES): CCCN1CCCC(c2ccc(C)c(C)c2)C1
InChIKey: WKCUEEXFTZSNLI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibition of [3H]YM-09151-2 binding to bovine retina membrane Dopamine receptor D2, high affinity site
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): O=C1Nc2ccc(I)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-KMKOMSMNSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): O=C1CCCC(O)=C1C(=O)C1CC1
InChIKey: BVEHCPIZMCJGPW-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-hydroxyphenylpyruvate dioxygenase from pig liver; (observed value)
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 180.2, ALogP 1.53, HBA 3, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CC(C)C(=O)C1=C(O)CCCC1=O
InChIKey: GRPCDGRLPHAMEO-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-hydroxyphenylpyruvate dioxygenase from pig liver; (observed value)
Measurement: IC50 = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 182.22, ALogP 1.78, HBA 3, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CCC(=O)C1=C(O)CCCC1=O
InChIKey: ROVGIVWUAMEQQN-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-hydroxyphenylpyruvate dioxygenase from pig liver; (observed value)
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 168.19, ALogP 1.53, HBA 3, HBD 1, PSA 54.37, QED 0.64
Compound (SMILES): COc1ccc(C)cc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
InChIKey: RAWLZBUZFGOUJJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Binding affinity towards Alpha-1B adrenergic receptor in rat liver using [3H]prazosin as radioligand
Measurement: Ki = 220.2 nM (pChEMBL 6.659999847412109)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): CC(O)CCC(=O)N(c1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C
InChIKey: WIQNTCSSBLTCDW-FXMQYSIJSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition constant against Angiotensin II receptor, type 1 was determined
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 437.5, ALogP 3.14, HBA 6, HBD 3, PSA 132.3, QED 0.47
Compound (SMILES): NC(=O)N(O)CCC#C[C@@H]1CC[C@@H](CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)O1
InChIKey: DOXXMQHNZRHZPH-RPBOFIJWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase in a human whole blood assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 498.57, ALogP 3.38, HBA 5, HBD 2, PSA 82.27, QED 0.35
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1OC
InChIKey: FWOUQLGHGBDLRO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 330.29, ALogP 2.59, HBA 7, HBD 3, PSA 109.36, QED 0.63
Compound (SMILES): CC1(C)SSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2cc(I)c(O)c(I)c2)NC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZHARLIJAVUCVJG-YLYTWGDESA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck kinase against 100 uM cdc2 substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1403.18
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: BJSDNVVWJYDOLK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity against recombinant human central cannabinoid receptor 1
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.9, ALogP 3.7, HBA 5, HBD 0, PSA 60.77, QED 0.64
Compound (SMILES): Cc1c(CN2CCOCC2)c2ccccc2n1C(=O)c1cccc2ccccc12
InChIKey: HHLKAXSAKNNFRQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity against recombinant human central cannabinoid receptor 1
Measurement: Ki = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 384.48, ALogP 4.62, HBA 4, HBD 0, PSA 34.47, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1c(Cl)cccc1Cl
InChIKey: PBRYZURBFBBXQX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity against recombinant human central cannabinoid receptor 1
Measurement: Ki = 2553 nM (pChEMBL 5.590000152587891)
Descriptors: MW 461.35, ALogP 4.35, HBA 5, HBD 0, PSA 60.77, QED 0.58
Compound (SMILES): C/C=C1/c2ccccc2C=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: GPGQEGGSDSKZFR-ZUWFHJRGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding activity against dopamine receptor D2 in rat brain, using [3H]spiperone as the radioligand
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 350.89, ALogP 4.85, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CC1c2ccccc2C=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: ASIRPKXJTMFOPA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding activity against dopamine receptor D2 in rat brain, using [3H]spiperone as the radioligand
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 338.88, ALogP 4.55, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): C=C1c2ccccc2C=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: YVKWMORDCBVMMB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding activity against dopamine receptor D2 in rat brain, using [3H]spiperone as the radioligand
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 336.87, ALogP 4.46, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(F)cc1Cl
InChIKey: MXRFMWCWEKFYAI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity against recombinant human central cannabinoid receptor 1
Measurement: Ki = 5570 nM (pChEMBL 5.25)
Descriptors: MW 444.89, ALogP 3.84, HBA 5, HBD 0, PSA 60.77, QED 0.61
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(-n3cnc(Cl)c3Cl)cc2)c2ccccc2)c1
InChIKey: BKUDGMPUAUOPSY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.36, ALogP 5.22, HBA 5, HBD 3, PSA 106.02, QED 0.25
Compound (SMILES): COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1cccc(Cl)c1Cl
InChIKey: FSFZRNZSZYDVLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity against recombinant human central cannabinoid receptor 1
Measurement: Ki = 1917 nM (pChEMBL 5.71999979019165)
Descriptors: MW 447.36, ALogP 4.83, HBA 5, HBD 0, PSA 43.7, QED 0.56
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2cc(Cl)c(-n3cccc3)cc2Cl)c2ccccc2)c1
InChIKey: HVUHZPALQDNSEC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 479.37, ALogP 5.83, HBA 4, HBD 3, PSA 93.13, QED 0.23
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2Cc1cccc(Cl)c1Cl
InChIKey: BZRMZSWAAQYRME-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity against recombinant human central cannabinoid receptor 1
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.36, ALogP 4.71, HBA 4, HBD 0, PSA 43.7, QED 0.57
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccccc1Cl
InChIKey: UOJPILVDLNONQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity against recombinant human central cannabinoid receptor 1
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 426.9, ALogP 3.7, HBA 5, HBD 0, PSA 60.77, QED 0.64
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1cccc(Cl)c1
InChIKey: DXPRKHIXIBCRGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity against recombinant human central cannabinoid receptor 1
Measurement: Ki = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 426.9, ALogP 3.7, HBA 5, HBD 0, PSA 60.77, QED 0.64
Compound (SMILES): CCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(N)=O
InChIKey: CAJHISVZIBKHHS-NGTAMTFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Concentration producing half-maximal inhibition of specific binding of. [125I]neurokinin A to NK-2 receptors in the hamster urinary bladder
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 907.08, ALogP -0.84, HBA 10, HBD 10, PSA 332.97, QED 0.04
Compound (SMILES): C/C=C/CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(N)=O
InChIKey: BDESPKAEHLWLOL-UVFDDTEOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Concentration producing half-maximal inhibition of specific binding of. [125I]neurokinin A to NK-2 receptors in the hamster urinary bladder
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 905.07, ALogP -1.06, HBA 10, HBD 10, PSA 332.97, QED 0.04
Compound (SMILES): CCCCCCCCSc1nc(Cc2cn(CC(=O)NC(CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)cn2)c[nH]1
InChIKey: FZLRRIXGBPKPET-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: In vitro inhibitory activity against human cytomegalovirus (hCMV) protease in the absence of zinc
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 645.83, ALogP 6.01, HBA 9, HBD 2, PSA 128.2, QED 0.07
Compound (SMILES): CC(=O)C1=C(O)CCCC1=O
InChIKey: YKOOMGHHVDVJAY-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-hydroxyphenylpyruvate dioxygenase from pig liver; (observed value)
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 154.16, ALogP 1.14, HBA 3, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
InChIKey: SBJLJOFPWOYATP-XMMPIXPASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition against human growth hormone secretagogue (GHS) receptor
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 509.61, ALogP 3.63, HBA 6, HBD 3, PSA 129.89, QED 0.35
Compound (SMILES): O=C(Oc1cc(=O)oc2ccccc12)C1CC1
InChIKey: OPBIHQGHWJGTFK-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver; (observed value)
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 230.22, ALogP 2.11, HBA 4, HBD 0, PSA 56.51, QED 0.59
Compound (SMILES): COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
InChIKey: OHMJKMNGYYWCHB-HVMBLDELSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of human NTCP mediated TCA uptake in U2OS expresseing HA-tagged NTCP cells preincubated for 10 mins followed by substrate addition and measured after 2 mins using [3H]-taurocholate as substrate by liquid scintillation counter analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 904.89, ALogP 6.07, HBA 18, HBD 8, PSA 377.88, QED 0.04
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1cccc(Cl)c1Cl
InChIKey: RSIFAPRZMRWEKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity against recombinant human central cannabinoid receptor 1
Measurement: Ki = 2043 nM (pChEMBL 5.690000057220459)
Descriptors: MW 461.35, ALogP 4.35, HBA 5, HBD 0, PSA 60.77, QED 0.58
Compound (SMILES): CN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12
InChIKey: HKGWQUVGHPDEBZ-OLZOCXBDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 218.3, ALogP 1.76, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)o1
InChIKey: GLXQEUGDWMYWCC-AREMUKBSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase in a human whole blood assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 493.01, ALogP 4.35, HBA 5, HBD 2, PSA 86.18, QED 0.29
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c2ccccc2)c1
InChIKey: ASNZDVQVMZCLKA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.52, ALogP 3.97, HBA 4, HBD 3, PSA 108.51, QED 0.38
Compound (SMILES): CCOC(=O)C1CC(=O)C=C(OC(=O)C2CC2)C1
InChIKey: LTAQEJVORRDKTA-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver; (observed value)
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 252.27, ALogP 1.37, HBA 5, HBD 0, PSA 69.67, QED 0.71
Compound (SMILES): O=C1CCCC(OC(=O)C2CC2)=C1Cl
InChIKey: TVSQPGAHTWMEFK-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver; (observed value)
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 214.65, ALogP 2.14, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): O=C1CCCC(=O)C1=C(O)c1ccccc1Cl
InChIKey: ZNPURVOKYHOMBC-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver; (observed value)
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 250.68, ALogP 2.93, HBA 3, HBD 1, PSA 54.37, QED 0.47
Compound (SMILES): O=C1CCCC(=O)C1=C(O)c1ccccc1
InChIKey: WUYUXKITFJSTFR-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver; (observed value)
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 216.24, ALogP 2.28, HBA 3, HBD 1, PSA 54.37, QED 0.44
Compound (SMILES): NC(=O)N(O)Cc1ccc(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)o1
InChIKey: WTUOCEYWCJZOOS-HSZRJFAPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase in a human whole blood assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 454.96, ALogP 4.11, HBA 5, HBD 2, PSA 86.18, QED 0.41
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1I
InChIKey: HCKMONAVUWHQOT-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated in vivo for the affinity towards Dopamine receptor D2 of rat striatal tissue
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 467.33, ALogP 1.16, HBA 5, HBD 2, PSA 101.73, QED 0.61
Compound (SMILES): Cc1nc(C(=O)O)nc2c1CCC(=O)N2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XEFVTGUJJUZLJM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Compound was tested in vitro for inhibitory activity against human Angiotensin II receptor in cultured preadipocytes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 441.45, ALogP 2.81, HBA 7, HBD 2, PSA 137.85, QED 0.48
Compound (SMILES): NC(=O)N(O)CCC#C[C@H]1CC[C@H](CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)O1
InChIKey: ZBUWQTCXTJMDCD-JIMJEQGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase in a human whole blood assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 497.04, ALogP 3.76, HBA 5, HBD 2, PSA 82.27, QED 0.35
Compound (SMILES): NC(=O)N(O)CCC#C[C@@H]1CC[C@@H](CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)O1
InChIKey: ZBUWQTCXTJMDCD-UODIDJSMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase in a human whole blood assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 497.04, ALogP 3.76, HBA 5, HBD 2, PSA 82.27, QED 0.35
Compound (SMILES): O=C1CCCC(=O)C1=C(O)c1ccccc1I
InChIKey: OBKWHECGNROIQV-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver; (observed value)
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 342.13, ALogP 2.88, HBA 3, HBD 1, PSA 54.37, QED 0.37
Compound (SMILES): O=C1CCCC(=O)C1=C(O)c1ccccc1Br
InChIKey: SCIAXLATXJBLTE-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver; (observed value)
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 295.13, ALogP 3.04, HBA 3, HBD 1, PSA 54.37, QED 0.49
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C1CCCCC1)C(C)C)C(=O)O
InChIKey: RDDUFBHDGJRHTC-DXWUVSIASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Compound was evaluated for its binding affinity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 895.02, ALogP 2.23, HBA 10, HBD 8, PSA 286.94, QED 0.08
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1(C(=O)O)[C@@H]2CN(C)C=C(C(N)=O)[C@@H]2C[C@@H]1O
InChIKey: YABWOCJHKKFQIN-PQFXGCPVSA-N
Target: Isoleucyl-tRNA synthetase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35880
Assay: Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from rat liver
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 489.55, ALogP -2.94, HBA 9, HBD 6, PSA 222.22, QED 0.19
Compound (SMILES): CC[C@H](C)CC(=O)NS(=O)(=O)CC(=O)N[C@@]1(C(=O)O)[C@@H](OC(=O)C[C@@H](C)CC)C[C@H]2C(C(N)=O)=CN(C)C[C@H]21
InChIKey: VNKRWFAXEZJXPY-ZUYRXESISA-N
Target: Isoleucyl-tRNA synthetase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35880
Assay: Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from rat liver
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 572.68, ALogP 0.11, HBA 9, HBD 4, PSA 202.27, QED 0.22
Compound (SMILES): O=C(Oc1cccc(O)c1)C1CC1
InChIKey: JMNROFNEVCKYHO-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver; (observed value)
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 178.19, ALogP 1.71, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): O=C(OCc1ccccc1)C1=C(c2ccccc2)S[C@@H]2CC(=O)N12
InChIKey: OWVAIAZQGXAHIO-MRXNPFEDSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for its inhibitory effect against Human leukocyte elastase (HLE)
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 337.4, ALogP 3.4, HBA 4, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1(C(=O)OC)[C@@H]2CN(C)C=C(C(N)=O)[C@@H]2C[C@@H]1O
InChIKey: PSXYYVPGRFVMCG-KULQGWMCSA-N
Target: Isoleucyl-tRNA synthetase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35880
Assay: Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from rat liver
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 503.58, ALogP -2.85, HBA 10, HBD 5, PSA 211.22, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1(C(=O)OCc2ccccc2)[C@@H]2CN(C)C=C(C(N)=O)[C@@H]2C[C@@H]1O
InChIKey: FTPGKWQMGNSPNL-IZNYGRHFSA-N
Target: Isoleucyl-tRNA synthetase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35880
Assay: Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from rat liver
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 579.68, ALogP -1.28, HBA 10, HBD 5, PSA 211.22, QED 0.2
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CC=CC3)cc2)c1
InChIKey: AQHKNARBXVSNNB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 2, HBA 4, HBD 3, PSA 108.51, QED 0.41
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c1
InChIKey: SNRIVEIAFDKVBJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.45, ALogP 2.61, HBA 4, HBD 3, PSA 108.51, QED 0.53
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1
InChIKey: NLOCDDJRDVHJMJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.22, HBA 4, HBD 3, PSA 108.51, QED 0.54
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: DRUGMATRIX: Thromboxane Synthetase enzyme inhibition (substrate: PGH2)
Measurement: IC50 = 3059.4 nM (pChEMBL 5.510000228881836)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CC1(C)CC(=O)C=C(OC(=O)C2CC2)C1
InChIKey: URYMCUXVCZBWKR-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver; (observed value)
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 208.26, ALogP 2.21, HBA 3, HBD 0, PSA 43.37, QED 0.65
Compound (SMILES): O=C1C=C(OC(=O)C2CC2)CC1
InChIKey: KCMUIMGDWQTXFV-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver; (observed value)
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 166.18, ALogP 1.19, HBA 3, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(I)cc(OC)c1OC
InChIKey: BKJGKGPGPACEQW-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition constant against dopamine receptor D2 in rat
Measurement: Ki = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 434.27, ALogP 2.23, HBA 5, HBD 2, PSA 71.03, QED 0.67
Compound (SMILES): CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FQZSMTSTFMNWQF-UHFFFAOYSA-N
Target: Platelet glycoprotein VI (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCN6
Assay: Antagonist activity at GP6 receptor in human platelet rich plasma assessed as inhibition of CRP-XL-induced platelet aggregation preincubated for 5 mins followed by CRP-XL addition measured after 5 mins by turbidimetric method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 420.9, ALogP 4.59, HBA 6, HBD 1, PSA 89.35, QED 0.42
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: ZLZAQRXUIHKUAH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The binding affinity towards thrombin obtained from human purified enzymes.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 534.59, ALogP 3.11, HBA 8, HBD 3, PSA 161, QED 0.23
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: NELACTXYCHECFZ-VJDGMENDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 698.77, ALogP -1.04, HBA 9, HBD 8, PSA 277.71, QED 0.08
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2Br)c2ccccc2)c1
InChIKey: JQEDQFVSJTUJPM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 579.48, ALogP 4.81, HBA 5, HBD 4, PSA 148.36, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1(C(=O)O)[C@@H]2CN(C)C=C(C(N)=O)[C@@H]2C[C@@H]1O
InChIKey: HDXFGBFIEQUETL-IVWWPFAYSA-N
Target: Isoleucyl-tRNA synthetase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35880
Assay: Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from rat liver
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 489.55, ALogP -2.94, HBA 9, HBD 6, PSA 222.22, QED 0.19
Compound (SMILES): CC(C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1(C(=O)O)[C@@H]2CN(C)C=C(C(N)=O)[C@@H]2C[C@@H]1O
InChIKey: XQLMQZYDYIYOIJ-JTWKAETMSA-N
Target: Isoleucyl-tRNA synthetase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35880
Assay: Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from rat liver
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 475.52, ALogP -3.33, HBA 9, HBD 6, PSA 222.22, QED 0.2
Compound (SMILES): Oc1ccc(-c2ccccc2)cc1
InChIKey: YXVFYQXJAXKLAK-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) by 15N HSQC NMR analysis
Measurement: Kd = 6000000 nM (pChEMBL 2.2200000286102295)
Descriptors: MW 170.21, ALogP 3.06, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): O=C1CCCC(OC(=O)C2CC2)=C1Br
InChIKey: MVAYTKSMICMNOT-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver; (observed value)
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 259.1, ALogP 2.3, HBA 3, HBD 0, PSA 43.37, QED 0.71