lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[Br-]
InChIKey: IFGIYSGOEZJNBE-KNLJMPJLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPN from recombinant human delta opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.44, ALogP 1.67, HBA 4, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2
InChIKey: DTGLZDAWLRGWQN-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 373.45, ALogP 3.89, HBA 5, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: LCQLHJZYVOQKHU-VKHMYHEASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.16, ALogP -1.03, HBA 3, HBD 4, PSA 129.72, QED 0.44
Compound (SMILES): CCCCCCOC(=O)CCC(=O)CN
InChIKey: RYQOILLJDKPETL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.29, ALogP 1.42, HBA 4, HBD 1, PSA 69.39, QED 0.47
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
InChIKey: FVTCRASFADXXNN-SCRDCRAPSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 456.35, ALogP -1.61, HBA 10, HBD 6, PSA 208.09, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2C3=C(CC[C@]12C)N1CCC(=O)C=C1CC3.CC(C)(C)NC(=O)[C@H]1CC[C@H]2C3CCC4=CC(=O)CCN4C3=CC[C@]12C
InChIKey: WKDPWJCYKLSYEJ-KAKSCKKLSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Tested against 5 alpha R-2 on human prostate homogenate from surgically derived benign hyperplastic tissue in experiment 2
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 713.02
Compound (SMILES): CC[C@H](C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CS(=O)(=O)O.N=C(N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1
InChIKey: NAMGRNXMZHEICS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against plasma thrombin
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.42, ALogP 2.71, HBA 6, HBD 4, PSA 112.59, QED 0.24
Compound (SMILES): CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIKey: FBHSPRKOSMHSIF-GRMWVWQJSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.52, ALogP 2.56, HBA 7, HBD 1, PSA 102.26, QED 0.68
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2c[nH]c(C3Cc4c([nH]c5ccccc45)C(C4CCCCC4)N3)n2)cc1
InChIKey: CXRYIOWSYCMRBZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-4) subtype
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.54, ALogP 6.07, HBA 2, HBD 3, PSA 56.5, QED 0.39
Compound (SMILES): COc1ccccc1CN(CCCCCCN(C)CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)Cc1ccccc1OC)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: GOHNNHJUJHBHKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Tested for affinity constant against M2 muscarinic receptor rat heart using [3H]-NMS
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1113.46
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: LFCMSUAVRUAWBB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Tested for affinity constant against M2 muscarinic receptor rat heart using [3H]-NMS
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 873.16, ALogP 8.22, HBA 10, HBD 3, PSA 160.34, QED 0.05
Compound (SMILES): COc1ccccc1CN(CCCCCCN(C)CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: QWSQGNMNZXFUME-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Tested for affinity constant against M2 muscarinic receptor rat heart using [3H]-NMS
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 993.31, ALogP 10.06, HBA 11, HBD 3, PSA 155.58, QED 0.04
Compound (SMILES): COc1ccccc1CNCCCCCCN(C)CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: RIQDBOXTROXGSW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Tested for affinity constant against M2 muscarinic receptor rat heart using [3H]-NMS
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 993.31, ALogP 10.06, HBA 11, HBD 3, PSA 155.58, QED 0.04
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: IQQJSUNYAIVYLG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Tested for affinity constant against M2 muscarinic receptor rat heart using [3H]-NMS
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1375.65
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2NC(=O)c2cccnc21)CC(=O)N1c2ccccc2NC(=O)c2cccnc21)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: NIHFUDWBUGPYLR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]NMS binding to rat heart Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1124.4
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2cccnc21)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: DDXKWMJFZQQOPD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]NMS binding to rat heart Muscarinic acetylcholine receptor M2
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 873.16, ALogP 8.14, HBA 10, HBD 4, PSA 155.14, QED 0.04
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2NC(=O)c2cccnc21)CC(=O)N1c2ccccc2NC(=O)c2cccnc21)CCCCCCN(CC(=O)N1c2ccccc2NC(=O)c2cccnc21)CC(=O)N1c2ccccc2NC(=O)c2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: DGKVKPVCTNHARG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]NMS binding to rat heart Muscarinic acetylcholine receptor M2
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1375.65
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2NC(=O)c2ccccc21)CC(=O)N1c2ccccc2NC(=O)c2ccccc21)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: YBISSPSHHZNLJI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]NMS binding to rat heart Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.4365 nM (pChEMBL 9.359999656677246)
Descriptors: MW 1121.44
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2ccccc21)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: LUNNTHPNJWRDSI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]NMS binding to rat heart Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 871.18, ALogP 9.35, HBA 8, HBD 4, PSA 129.36, QED 0.04
Compound (SMILES): CN1CC2CC1CN2CCOC(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: IDWFSQOYDFDPLD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake in whole rat brain (minus cerebellum) homogenate.
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.45, ALogP 3.18, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): Fc1ccc(C(OCCN2CC3CCC(C2)N3C/C=C/c2cccs2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: KHFYESUEJDARJY-KSMVGCCESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake in whole rat brain (minus cerebellum) homogenate.
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 480.62, ALogP 5.99, HBA 4, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): CN1C2CCC1CN(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)C2.O=C(O)C(=O)O
InChIKey: NAAHZCJTIQTYPQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake in whole rat brain (minus cerebellum) homogenate.
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 372.46, ALogP 3.85, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CCCN2C3CCC2CN(CCOC(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: SJMOAYCYRJFSDJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake in whole rat brain (minus cerebellum) homogenate.
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 440.63, ALogP 5.57, HBA 3, HBD 0, PSA 15.71, QED 0.41
Compound (SMILES): Fc1ccc(C(OCCN2CC3CCC(C2)N3CCCc2ccccc2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: FBHYQJYIXIXEOA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake in whole rat brain (minus cerebellum) homogenate.
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 476.61, ALogP 5.85, HBA 3, HBD 0, PSA 15.71, QED 0.36
Compound (SMILES): Fc1ccc(C(OCCN2CC3CCC(C2)N3C/C=C/c2ccco2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: ZKNMMRNUKRDXJG-KSMVGCCESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake in whole rat brain (minus cerebellum) homogenate.
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 464.56, ALogP 5.53, HBA 4, HBD 0, PSA 28.85, QED 0.42
Compound (SMILES): Fc1ccc(C(OCCN2CC3CCC(C2)N3C/C=C/c2cccnc2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: FRHKTHQUBSBQOL-VEELZWTKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake in whole rat brain (minus cerebellum) homogenate.
Measurement: IC50 = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 475.58, ALogP 5.33, HBA 4, HBD 0, PSA 28.6, QED 0.42
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CCCN2CC3CC2CN3CCOC(c2ccccc2)c2ccccc2)cc1
InChIKey: ZCXRWGUZVGTKQD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake in whole rat brain (minus cerebellum) homogenate.
Measurement: IC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 426.6, ALogP 5.18, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): CN1CC2CC1CN2CCOC(c1ccc(F)cc1)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: XMJWJWGBUPVNJL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake in whole rat brain (minus cerebellum) homogenate.
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 358.43, ALogP 3.46, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): Fc1ccc(C(OCCN2CC3CC2CN3CCCc2ccccc2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: FBKYHGQTRSBVRA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake in whole rat brain (minus cerebellum) homogenate.
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 462.58, ALogP 5.46, HBA 3, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): CN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(I)cc21.O=C(O)C(=O)O
InChIKey: AVZJOJWZRMWFIR-OZIFAFRSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 432.13, ALogP 5.74, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): CC1CN(C(=O)OCCC(C)N(C)C)C1.O=C(O)C(=O)O
InChIKey: NXVLXTFDBDRYLD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 214.31, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(CCNCC(=O)N3CCC[C@@H]3C#N)C2=O)cc1OC.O=C(O)C(=O)O
InChIKey: ADQQDYXCCLZLFW-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.47, ALogP 1.05, HBA 6, HBD 1, PSA 98.14, QED 0.65
Compound (SMILES): NCCC[C@H](NC(=O)[C@@H](N)CCC/N=C(/N)N[N+](=O)[O-])C(N)=O.O=C(O)C(F)(F)F
InChIKey: PBIHHFZRICJQBU-WSZWBAFRSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against recombinant rat nNOS.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 332.37, ALogP -3.1, HBA 7, HBD 6, PSA 217.78, QED 0.07
Compound (SMILES): Br.Cc1ccc(N2CCN(C[C@@H]3C[C@H]3c3ccccc3)CC2)c(C)c1
InChIKey: LIGKFDFMSKBNRX-GUTACTQSSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonism of dopamine-stimulated [35S]GTP-gamma-S binding against human Dopamine receptor D4 in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 320.48, ALogP 4.23, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Br.CN1C2CCC1CN(CCOC(c1ccccc1)c1ccccc1)C2
InChIKey: MHZVACMRVXGITD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake in whole rat brain (minus cerebellum) homogenate.
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 336.48, ALogP 3.57, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): Br.CN1CCc2ccccc2Cc2cc(O)c(O)cc2CC1
InChIKey: HOFHGEGAPFFFFE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by radioligand binding assay
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 283.37, ALogP 2.72, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[Br-].[Br-]
InChIKey: XWGBVWQVAZNSJR-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 156.31 nM (pChEMBL 6.809999942779541)
Descriptors: MW 572.79, ALogP 6.83, HBA 2, HBD 0, PSA 18.46, QED 0.19
Compound (SMILES): COc1cc2c(Nc3cc(O)c(C)cc3F)ncnc2cc1OCC1CCN(C)CC1.Cl
InChIKey: RHULUTUVLVQPPY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.49, ALogP 4.26, HBA 7, HBD 2, PSA 79.74, QED 0.61
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCN1CCN(C)CC1.Cl
InChIKey: HQYHYQPZRRQLGY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 504.4, ALogP 4.3, HBA 7, HBD 1, PSA 62.75, QED 0.46
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC/C=C/CN1CCCC1.Cl
InChIKey: DBEAKLVXASGQPF-FXRZFVDSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 487.37, ALogP 5.31, HBA 6, HBD 1, PSA 59.51, QED 0.43
Compound (SMILES): C1=C(CN2CCOCC2)COc2c1cccc2OC[C@@H]1CNCCO1.Cl
InChIKey: YJXRBQIKJUJCPY-LMOVPXPDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor from rat cortex using [3H]mesulergine as the radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 1.16, HBA 6, HBD 1, PSA 52.19, QED 0.86
Compound (SMILES): COc1ccc(C2SCC(=O)N2CCCN(C)C)cc1.Cl
InChIKey: DVSVOPOYSZEXNR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 294.42, ALogP 2.22, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1cccc(F)c1.Cl
InChIKey: PBTFITSGSNXSRL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AchE using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 282.38, ALogP 2.35, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccccc1.Cl
InChIKey: GXQFIEXOTQMHET-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 264.39, ALogP 2.21, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccc(F)cc1.Cl
InChIKey: BMMXKEZIZIATHR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 282.38, ALogP 2.35, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2.Cl.Cl
InChIKey: KJGXSMZHYBXPIS-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 30131.3 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): Cl.c1ccc(C(OCCN2CCC3CCC(C2)N3)c2ccccc2)cc1
InChIKey: FUVLLNBBAOQOIU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake in whole rat brain (minus cerebellum) homogenate.
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.48, ALogP 3.62, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): Cl.Fc1ccc(C(OCCN2CCC3CCC(C2)N3CCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: BDTAKUVKDFYPOS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake in whole rat brain (minus cerebellum) homogenate.
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 490.64, ALogP 6.24, HBA 3, HBD 0, PSA 15.71, QED 0.33
Compound (SMILES): CN1C2CCC1CN(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.Cl
InChIKey: RCTFZAMYKGBOOU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake in whole rat brain (minus cerebellum) homogenate.
Measurement: IC50 = 1667 nM (pChEMBL 5.78000020980835)
Descriptors: MW 386.49, ALogP 4.24, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): Cl.c1ccc(CCCN2C3CCC2CN(CCOC(c2ccccc2)c2ccccc2)CC3)cc1
InChIKey: QDRRSXILZLLSMK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake in whole rat brain (minus cerebellum) homogenate.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 454.66, ALogP 5.96, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): CN1C2CCC1CN(CCOC(c1ccccc1)c1ccccc1)CC2.Cl
InChIKey: OZQBZVPJNWRAPH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake in whole rat brain (minus cerebellum) homogenate.
Measurement: IC50 = 6154 nM (pChEMBL 5.210000038146973)
Descriptors: MW 350.51, ALogP 3.96, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): COc1cccc2nc3c(C(=O)NCCN(C)C)cccc3cc12.Cl
InChIKey: BSZAYAHSZXNOJI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: PubChem BioAssay. Counterscreen for inhibitors of 5-meCpG-binding domain protein 2 (MBD2): TRFRET-based biochemical high throughput dose response assay to identify inhibitors of binding of ubiquitin-like with PHD and ring finger domains 1 (UHRF1) to methylated oligonucleotide.   (Class of assay: confirmatory) 
Measurement: IC50 > 43806 nM (pChEMBL 4.357999801635742)
Descriptors: MW 323.4, ALogP 2.69, HBA 4, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): CNNC.Cl.Cl
InChIKey: WLDRFJDGKMTPPV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 60.1, ALogP -0.66, HBA 2, HBD 2, PSA 24.06, QED 0.39
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1
InChIKey: NWIUTZDMDHAVTP-KRWDZBQOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.43, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIKey: VDHAWDNDOKGFTD-MRXNPFEDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.42, ALogP 6.14, HBA 1, HBD 1, PSA 12.03, QED 0.52
Compound (SMILES): CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: GFRUPHOKLBPHTQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.51, ALogP 3.48, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-HNNXBMFYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1
InChIKey: OZOMQRBLCMDCEG-VIZOYTHASA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 48330 nM (pChEMBL 4.320000171661377)
Descriptors: MW 314.26, ALogP 1.74, HBA 6, HBD 1, PSA 118.05, QED 0.4
Compound (SMILES): CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I
InChIKey: TYYBFXNZMFNZJT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1268.88
Compound (SMILES): CC(=O)NCCCS(=O)(=O)O
InChIKey: AFCGFAGUEYAMAO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 181.21, ALogP -0.6, HBA 3, HBD 2, PSA 83.47, QED 0.45
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O
InChIKey: VQODGRNSFPNSQE-CXSFZGCWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.45, ALogP 2.01, HBA 6, HBD 4, PSA 141.36, QED 0.46
Compound (SMILES): Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1
InChIKey: QMHSXPLYMTVAMK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.53, ALogP 5.31, HBA 2, HBD 0, PSA 12.05, QED 0.44
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21
InChIKey: BDBMLMBYCXNVMC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 753, ALogP 8.71, HBA 6, HBD 1, PSA 117.82, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: PPXLVGBVOZLEIW-ITQXDASVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 25999.8 nM (pChEMBL 4.579999923706055)
Descriptors: MW 1322.5
Compound (SMILES): CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl
InChIKey: WRCHFMBCVFFYEQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.81, ALogP 3.53, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21
InChIKey: WPVFJKSGQUFQAP-GKAPJAKFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.37, ALogP -1.44, HBA 10, HBD 4, PSA 171.37, QED 0.41
Compound (SMILES): C[C@H](N)[C@H](O)c1cccc(O)c1
InChIKey: WXFIGDLSSYIKKV-RCOVLWMOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 167.21, ALogP 0.77, HBA 3, HBD 3, PSA 66.48, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1
InChIKey: IOYZYMQFUSNATM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 511.82, ALogP 8.05, HBA 4, HBD 0, PSA 38.25, QED 0.12
Compound (SMILES): NCCc1cc[nH]n1
InChIKey: JXDFEQONERDKSS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 111.15, ALogP -0.09, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1
InChIKey: ZRYHPQCHHOKSMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.5, ALogP 2.85, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: VXKHXGOKWPXYNA-PGBVPBMZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1311.47
Compound (SMILES): CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1
InChIKey: SKYSRIRYMSLOIN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.39, ALogP 2.18, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: LCTZPQRFOZKZNK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.42, ALogP 4.36, HBA 0, HBD 0, PSA 0, QED 0.72
Compound (SMILES): CCOP(=O)(OCC)SCC[N+](C)(C)C
InChIKey: BJOLKYGKSZKIGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.33, ALogP 2.61, HBA 4, HBD 0, PSA 35.53, QED 0.49
Compound (SMILES): CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1
InChIKey: MJFJKKXQDNNUJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.48, ALogP 5.02, HBA 2, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: IPOKCKJONYRRHP-FMQUCBEESA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.32, ALogP 2.71, HBA 6, HBD 4, PSA 148.65, QED 0.56
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21
InChIKey: HDZAQYPYABGTCL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 502.75, ALogP 8.24, HBA 0, HBD 0, PSA 0, QED 0.16
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-HNNXBMFYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1
InChIKey: NPRHVSBSZMAEIN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 318.53, ALogP 4.72, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: UNBRKDKAWYKMIV-QWQRMKEZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.44, ALogP 1.92, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: AAXVEMMRQDVLJB-BULBTXNYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.46, ALogP 1.87, HBA 5, HBD 3, PSA 94.83, QED 0.68
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: WXURHACBFYSXBI-GQKYHHCASA-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 410.46, ALogP 1.84, HBA 5, HBD 3, PSA 94.83, QED 0.65
Compound (SMILES): Nc1nc(=O)c2ncn([C@H]3C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3)c2[nH]1
InChIKey: CQCAEOCIDCCJDQ-RQJHMYQMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 pNL4-3 reverse transcriptase wild type pNL4-3 by heteropolymeric DNA polymerase assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 487.2, ALogP 0.16, HBA 11, HBD 6, PSA 249.41, QED 0.21
Compound (SMILES): CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: TVHAZVBUYQMHBC-SNHXEXRGSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.54, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.29
Compound (SMILES): C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: OGSBUKJUDHAQEA-WMCAAGNKSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs in presence of folic acid by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 477.48, ALogP 0.98, HBA 9, HBD 5, PSA 207.3, QED 0.26
Compound (SMILES): CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: WYQPLTPSGFELIB-JTQPXKBDSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 508.56, ALogP 3.52, HBA 7, HBD 1, PSA 106.97, QED 0.55
Compound (SMILES): O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIKey: VGYFMXBACGZSIL-MCBHFWOFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.47, ALogP 4.52, HBA 4, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): NC(=O)c1cn(Cc2c(F)cccc2F)nn1
InChIKey: POGQSBRIGCQNEG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 238.2, ALogP 0.7, HBA 4, HBD 1, PSA 73.8, QED 0.85
Compound (SMILES): O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1
InChIKey: YWGDOWXRIALTES-NRFANRHFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.9, ALogP 4.17, HBA 4, HBD 1, PSA 62.66, QED 0.73
Compound (SMILES): CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1
InChIKey: DCCSDBARQIPTGU-HSZRJFAPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.59, ALogP 5.38, HBA 4, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[Br-]
InChIKey: IFGIYSGOEZJNBE-KNLJMPJLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DPN from recombinant human mu opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 356.44, ALogP 1.67, HBA 4, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2
InChIKey: DTGLZDAWLRGWQN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.45, ALogP 3.89, HBA 5, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: LCQLHJZYVOQKHU-VKHMYHEASA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.16, ALogP -1.03, HBA 3, HBD 4, PSA 129.72, QED 0.44
Compound (SMILES): CCCCCCOC(=O)CCC(=O)CN
InChIKey: RYQOILLJDKPETL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.29, ALogP 1.42, HBA 4, HBD 1, PSA 69.39, QED 0.47
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
InChIKey: FVTCRASFADXXNN-SCRDCRAPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 456.35, ALogP -1.61, HBA 10, HBD 6, PSA 208.09, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2C3=C(CC[C@]12C)N1CCC(=O)C=C1CC3.CC(C)(C)NC(=O)[C@H]1CC[C@H]2C3CCC4=CC(=O)CCN4C3=CC[C@]12C
InChIKey: WKDPWJCYKLSYEJ-KAKSCKKLSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Tested against 5 alpha R-2 on human prostate homogenate from surgically derived benign hyperplastic tissue in experiment 3
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 713.02
Compound (SMILES): CC[C@H](C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-AWEZNQCLSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CS(=O)(=O)O.N=C(N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1
InChIKey: NAMGRNXMZHEICS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 373.42, ALogP 2.71, HBA 6, HBD 4, PSA 112.59, QED 0.24
Compound (SMILES): CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIKey: FBHSPRKOSMHSIF-GRMWVWQJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.52, ALogP 2.56, HBA 7, HBD 1, PSA 102.26, QED 0.68
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2c[nH]c(C3Cc4c([nH]c5ccccc45)C(C4CCCCC4)N3)n2)cc1
InChIKey: CXRYIOWSYCMRBZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-5) subtype
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.54, ALogP 6.07, HBA 2, HBD 3, PSA 56.5, QED 0.39
Compound (SMILES): COc1ccccc1CN(CCCCCCN(C)CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)Cc1ccccc1OC)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: GOHNNHJUJHBHKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Tested for affinity constant against M3 muscarinic receptor in rat submaxillary gland using [3H]NMS
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1113.46
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: LFCMSUAVRUAWBB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Tested for affinity constant against M3 muscarinic receptor in rat submaxillary gland using [3H]NMS
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 873.16, ALogP 8.22, HBA 10, HBD 3, PSA 160.34, QED 0.05
Compound (SMILES): COc1ccccc1CNCCCCCCN(C)CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: RIQDBOXTROXGSW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Tested for affinity constant against M3 muscarinic receptor in rat submaxillary gland using [3H]NMS
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 993.31, ALogP 10.06, HBA 11, HBD 3, PSA 155.58, QED 0.04
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: IQQJSUNYAIVYLG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Tested for affinity constant against M3 muscarinic receptor in rat submaxillary gland using [3H]NMS
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1375.65