lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4cc5ccccc5s4)C[C@@H]3C)cccc2[nH]1
InChIKey: BSIJLYWTRJTLSW-TYPHKJRUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at 5-HT reuptake site labeled with [3H]paroxetine
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 434.61, ALogP 5.7, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@H]12
InChIKey: ZVLOPMNVFLSSAA-XEPQRQSNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.3, ALogP 1.25, HBA 4, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCc1cccnc1
InChIKey: QWXZXAJVNZLOLY-KRWDZBQOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 374.48, ALogP 2.94, HBA 5, HBD 0, PSA 76.57, QED 0.4
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc(F)cc2F)C[C@@H]1C(=O)O
InChIKey: YXCFBMNNFYPYHM-SCKNRWAGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of inositol phosphate production induced by Cholecystokinin type B receptor (0.5 nM)
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 622.67, ALogP 4.78, HBA 6, HBD 3, PSA 124.2, QED 0.33
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc(Cl)cc2Cl)C[C@@H]1C(=O)O
InChIKey: WYDBLLMRZLYJNI-SCKNRWAGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of inositol phosphate production induced by Cholecystokinin type B receptor (0.5 nM)
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 655.58, ALogP 5.81, HBA 6, HBD 3, PSA 124.2, QED 0.28
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc([N+](=O)[O-])cc2)C[C@@H]1C(=O)O
InChIKey: YLMFCHMPSNYJTO-KYAQRFMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of inositol phosphate production induced by Cholecystokinin type B receptor (0.5 nM)
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 631.69, ALogP 4.41, HBA 8, HBD 3, PSA 167.34, QED 0.23
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc(I)cc2)C[C@@H]1C(=O)O
InChIKey: IAHIMKPCHPPHAL-KYAQRFMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of inositol phosphate production induced by Cholecystokinin type B receptor (0.5 nM)
Measurement: IC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 712.59, ALogP 5.11, HBA 6, HBD 3, PSA 124.2, QED 0.28
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)O
InChIKey: NMXCOXVKKQQXAZ-KYAQRFMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of inositol phosphate production induced by Cholecystokinin type B receptor (0.5 nM)
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 604.68, ALogP 4.65, HBA 6, HBD 3, PSA 124.2, QED 0.34
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: HEAUFJZALFKPBA-JPQUDPSNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Competitive inhibition of [125I]NKA binding to hamster urinary bladder Tachykinin receptor 2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1133.34
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)cc1
InChIKey: ZNEAEMOGRAJFJZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase growth in mouse fibroblasts (NIH 3T3)
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 271.32, ALogP 4.29, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): c1ccc(Cn2cc(-c3ccnc4ccccc34)c(-c3ccccn3)n2)cc1
InChIKey: OUGRNXPVTYJQNC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase growth in mouse fibroblasts (NIH 3T3)
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 362.44, ALogP 5.21, HBA 4, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): O=C1CC2CCC1C(N1CCCC1)C2c1c[nH]c2ccccc12
InChIKey: MNUMPEVJOGZKBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Inhibitory activity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in mouse hippocampus
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 308.43, ALogP 3.71, HBA 2, HBD 1, PSA 36.1, QED 0.92
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1CC(c2ccc(Cl)cc2)C[C@@H]1C(=O)O
InChIKey: PEQILDCMULERGE-GONNHNTPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of inositol phosphate production induced by Cholecystokinin type B receptor (0.5 nM)
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 604.15, ALogP 6.14, HBA 4, HBD 3, PSA 111.73, QED 0.3
Compound (SMILES): COc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)[C@@H](C)C3)cc12
InChIKey: MBTNZOCGXGVNLT-ZCNNSNEGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at 5-HT reuptake site labeled with [3H]paroxetine
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 464.63, ALogP 5.71, HBA 5, HBD 2, PSA 57.72, QED 0.37
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
InChIKey: HNHFGJRWYYEILT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP 1B
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 434.4, ALogP 3.38, HBA 6, HBD 2, PSA 127.2, QED 0.37
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2cc(COc3ccc(C(=O)C(=O)O)cc3)cc(COc3ccc(C(=O)C(=O)O)cc3)c2)cc1
InChIKey: UCLLOWUBRGAMCO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Concentration required for 50% Inhibition of activity against Protein-tyrosine phosphatase Lar
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 612.54, ALogP 4.23, HBA 9, HBD 3, PSA 190.8, QED 0.13
Compound (SMILES): Cc1cc2c(C(=O)O)c(O)c(O)c(C(C)C)c2cc1C
InChIKey: MRQUPZXQXMODNB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH5 in presence of NADH
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.32, ALogP 3.69, HBA 3, HBD 3, PSA 77.76, QED 0.73
Compound (SMILES): CCCc1c(O)c(O)c(C(=O)O)c2ccc(C)cc12
InChIKey: HJMYCPSZGDHIRL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH5 in presence of NADH
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 260.29, ALogP 3.21, HBA 3, HBD 3, PSA 77.76, QED 0.74
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)N2CCNCC2)cc1
InChIKey: ABHGGPDVTGXLFS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency was measured using GTP gamma-[35S] binding assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 381.52, ALogP 3.17, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc3c2OC(C)(C)C3)N2CCNCC2)cc1
InChIKey: JADQIZMTGFFEHQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency was measured using GTP gamma-[35S] binding assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 421.59, ALogP 3.88, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc3cccnc23)N2CCNCC2)cc1
InChIKey: XLADLHOGPMXYHT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency was measured using GTP gamma-[35S] binding assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 402.54, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCCNCC2)cc1
InChIKey: LRPPPKQPCRCVLI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency was measured using GTP gamma-[35S] binding assay
Measurement: EC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.52, ALogP 3.55, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): Cc1ncccc1OC[C@@H]1CCCN1
InChIKey: YRVIKLBSVVNSHF-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 192.26, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): CC(=O)/C=C1/C(=O)Nc2ccccc21
InChIKey: AQPYUQKKKCLZAT-RMKNXTFCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 187.2, ALogP 1.61, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(C/C=C/I)c1ccccc1
InChIKey: MMUQVFDMUDOFSH-UCPUOCAQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 using [3H]QNB as radioligand from rat heart tissue
Measurement: Kd = 0.383 nM (pChEMBL 9.420000076293945)
Descriptors: MW 427.28, ALogP 2.85, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): CCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIKey: NMPOSNRHZIWLLL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 317.38, ALogP 2.26, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): O=C(CCCN1C2CCC1CC(c1ccccc1)C2)c1ccc(F)cc1
InChIKey: LECUUDCCVOYUHG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in rat striatal membrane.
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 351.47, ALogP 5.2, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C(=O)O)c2cc1Cc1ccccc1
InChIKey: JZNBODXUPHFMIR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: inhibitory activity against Plasmodium falciparum LDH (pLDH)
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 350.41, ALogP 4.97, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: UDJDZBKDACDLLY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 = 2493 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433.92, ALogP 2.87, HBA 4, HBD 3, PSA 122.12, QED 0.57
Compound (SMILES): CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIKey: GFBKORZTTCHDGY-UWVJOHFNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 443.64, ALogP 3.47, HBA 5, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(Br)cc3)cc21
InChIKey: QHYRELLXJDJBHO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.18, ALogP 4.12, HBA 3, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc3ccccc23)N2CCNCC2)cc1
InChIKey: GDQOGZJEMVCJCK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency was measured using GTP gamma-[35S] binding assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 401.55, ALogP 4.32, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc3ccccc3c2)N2CCNCC2)cc1
InChIKey: MWVMUDNSSJWKEV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency was measured using GTP gamma-[35S] binding assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.55, ALogP 4.32, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CN(C)CCCn1c2c(c3ccccc31)CCCCCC2
InChIKey: PLIGPBGDXASWPX-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 284.45, ALogP 4.25, HBA 2, HBD 0, PSA 8.17, QED 0.81
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(F)c2)N2CCNCC2)cc1
InChIKey: XKUBARQOTAUWNS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency was measured using GTP gamma-[35S] binding assay
Measurement: EC50 = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 369.48, ALogP 3.3, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): NCCc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIKey: VNWSJGQXBGKBED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 300.38, ALogP 2.38, HBA 4, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): C=CCN1CCC(=C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: FLCINJYFGQFRNS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding assay.
Measurement: EC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 388.56, ALogP 5.25, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCN)NC(=O)[C@H]2CCC=NN2C1=O
InChIKey: JDOMSHIFFAUNHK-FZTIRJJLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from pregnant rats
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 742.92, ALogP 1.52, HBA 8, HBD 4, PSA 186.61, QED 0.3
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc3cnccc23)N2CCNCC2)cc1
InChIKey: WAXHVFCFNPHKLK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency was measured using GTP gamma-[35S] binding assay
Measurement: EC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 402.54, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)Oc2ccccc2)N3C)cc1
InChIKey: HIQHQNWJRSNELD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake by rat striatal dopamine transporter
Measurement: Ki = 9.13 nM (pChEMBL 8.039999961853027)
Descriptors: MW 335.45, ALogP 4.17, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CCCCOC(=O)c1ccc(N)cc1
InChIKey: IUWVALYLNVXWKX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 193.25, ALogP 2.23, HBA 3, HBD 1, PSA 52.32, QED 0.45
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12
InChIKey: FQCPPVRJPILDIK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cdk1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 277.28, ALogP 4.42, HBA 3, HBD 3, PSA 81.24, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc3cccnc3c2)N2CCNCC2)cc1
InChIKey: BAFDHSPBWFCCGG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency was measured using GTP gamma-[35S] binding assay
Measurement: EC50 = 6.86 nM (pChEMBL 8.15999984741211)
Descriptors: MW 402.54, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CCCc1c(O)c(O)c(C(=O)O)c2cc(Cc3ccccc3)c(C)cc12
InChIKey: LVPYVYFMCKYFCZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A using pyruvate as substrate and NADH as cofactor at 125 uM after 5 mins by calorimetric assay relative to control
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.41, ALogP 4.8, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): CN(C)CCc1cn(C(=O)c2ccccc2)c2ccc(O)cc12
InChIKey: UJELDYRUBKQNKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 308.38, ALogP 3.14, HBA 4, HBD 1, PSA 45.47, QED 0.81
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc(C)cc2)N2CCNCC2)cc1
InChIKey: DZRRVROYJXYKPV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency was measured using GTP gamma-[35S] binding assay
Measurement: EC50 = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 365.52, ALogP 3.47, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc(Cl)cc2)N2CCNCC2)cc1
InChIKey: WGQLQLVNMRNWRA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency was measured using GTP gamma-[35S] binding assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 385.94, ALogP 3.82, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCNCC1
InChIKey: ZMISODWVFHHWNR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in L929 cells by whole cell patch-clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.37, ALogP 2.92, HBA 2, HBD 2, PSA 32.26, QED 0.9
Compound (SMILES): CN(C)CCc1cccc2c1cc(C(=O)c1ccccc1)n2S(=O)(=O)c1ccccc1
InChIKey: PBBGIYKMAVNTAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 432.55, ALogP 4.21, HBA 5, HBD 0, PSA 59.38, QED 0.41
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc(OC)cc2)N2CCNCC2)cc1
InChIKey: BKLZDRDOQQEQOQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency was measured using GTP gamma-[35S] binding assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 381.52, ALogP 3.17, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc3c4c(cccc42)[C@H](O)[C@@H](N(C)C)C3)cc1
InChIKey: OVDROBGSEQOKQB-ICSRJNTNSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 370.47, ALogP 2.71, HBA 5, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccccc1O
InChIKey: FGPJTMCJNPRZGF-JXMROGBWSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase pre-incubated for 30 mins followed by xanthine addition and measured every 30 secs for 5 mins by spectrophotometry
Measurement: IC50 = 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1
InChIKey: UPERCWWUZZKHCL-LREOWRDNSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated for 60 mins by OPA-p colorimetric assay
Measurement: IC50 = 354000 nM (pChEMBL 3.450000047683716)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: BCAYSECFKPQNNX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 = 1645 nM (pChEMBL 5.78000020980835)
Descriptors: MW 419.89, ALogP 2.49, HBA 4, HBD 3, PSA 122.12, QED 0.59
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccc(F)cc2)cc1
InChIKey: GIGNIFGLIYEKNN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding assay.
Measurement: EC50 = 98.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 366.48, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCCC2
InChIKey: CDYVTVLXEWMCHU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 225.31, ALogP 2.39, HBA 4, HBD 1, PSA 52.32, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O
InChIKey: YQHMWTPYORBCMF-ZZXKWVIFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1O
InChIKey: PSYVAIWGYVDYHN-FNORWQNLSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): CCCCN1CCC(=C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: IBGYSLZJAPQZEL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding assay.
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 404.6, ALogP 5.87, HBA 2, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): O[C@H]1CCN(Cc2cccc(I)c2)C[C@@H]1N1C2CCC1CC(c1ccccc1)C2
InChIKey: RZXQAOZBWNZIHX-WEWMHOHRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in rat cortical membrane.
Measurement: Ki = 4434 nM (pChEMBL 5.349999904632568)
Descriptors: MW 502.44, ALogP 4.64, HBA 3, HBD 1, PSA 26.71, QED 0.62
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccc(OC)cc2)cc1
InChIKey: LOXZGCRYBAKNDQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding assay.
Measurement: EC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 378.52, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(F)c2)cc1
InChIKey: LPYYOHCTDGHYSI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding assay.
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 366.48, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-FPOVZHCZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory activity against recombinant human Beta-secretase 1
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(CC3CC3)CC2)c2ccccc2)cc1
InChIKey: BCMNXLOQQXTJGI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding assay.
Measurement: EC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 402.58, ALogP 5.48, HBA 2, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): O[C@H]1CCN(Cc2ccc(F)cc2)C[C@@H]1N1C2CCC1CC(c1ccccc1)C2
InChIKey: NFSPGABTRZUJES-WEWMHOHRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in rat cortical membrane.
Measurement: Ki = 9201 nM (pChEMBL 5.039999961853027)
Descriptors: MW 394.53, ALogP 4.17, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccc(SC)cc2)cc1
InChIKey: IJHGFEFPIKWXTF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding assay.
Measurement: EC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 394.58, ALogP 5.08, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccs2)cc1
InChIKey: RVBUOUGRRSNQSV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding assay.
Measurement: EC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 354.52, ALogP 4.42, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC=NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: IFHSSGUGRIXWQU-NSTWBPGMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding affinity towards rat liver V1a receptor was determined using [3H]arginine vasopressin as radioligand
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 738.89, ALogP 2.27, HBA 8, HBD 2, PSA 164.16, QED 0.46
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2
InChIKey: XMOCLSLCDHWDHP-SWLSCSKDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 306.27, ALogP 1.25, HBA 7, HBD 6, PSA 130.61, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1O
InChIKey: AYMYWHCQALZEGT-ORCRQEGFSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric acid by spectroscopic analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): O[C@H]1Cc2ccccc2C[C@@H]1N1C2CCC1CC(c1ccccc1)C2
InChIKey: ZLZAFQPDXYRKBT-WBLOSPSNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in rat cortical membrane
Measurement: Ki = 1679 nM (pChEMBL 5.78000020980835)
Descriptors: MW 333.48, ALogP 3.93, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(N)c2)cc1
InChIKey: VYRFCOXDNIUBNQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding assay.
Measurement: EC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 363.51, ALogP 3.94, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccc2F)cc1
InChIKey: YILCDOBCWWTHSF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding assay.
Measurement: EC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 366.48, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(O)COc1cccc(-c2ocnc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: DSRSEEYZGWTODH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.44, ALogP 5.79, HBA 6, HBD 1, PSA 98.59, QED 0.34
Compound (SMILES): OC(Cc1ccc(Br)cc1)CN1C2CCC1CC(c1ccccc1)C2
InChIKey: IYFITMLPVWGURC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in rat cortical membrane
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 400.36, ALogP 4.76, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O
InChIKey: DXDRHHKMWQZJHT-FPYGCLRLSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: MIAHOWFGIYZPJD-JNXKOWIVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of [3H]- oxytocin binding to rat uterine Oxytocin receptor
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 740.95, ALogP 3.08, HBA 6, HBD 2, PSA 139.44, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: ZUYCOHOWONUYTD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding assay.
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 393.49, ALogP 4.26, HBA 4, HBD 1, PSA 75.48, QED 0.59
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChIKey: PFTAWBLQPZVEMU-ZFWWWQNUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of cyclooxygenase activity of COX1 in sheep seminal vesicle in presence of 1 mM phenol by cyclooxygenase assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(C(C)=O)c2)cc1
InChIKey: ZBAGZGHBYQNLID-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding assay.
Measurement: EC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 390.53, ALogP 4.56, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(OC)c2)cc1
InChIKey: UWERJSHTOGBZDV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding assay.
Measurement: EC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 378.52, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(CC=C(C)C)CC2)c2ccccc2)cc1
InChIKey: OKBFNGNTOSTHRK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding assay.
Measurement: EC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.61, ALogP 6.03, HBA 2, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: GLUXRABXTHAEQS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding assay.
Measurement: EC50 = 8.96 nM (pChEMBL 8.050000190734863)
Descriptors: MW 417.38, ALogP 5.66, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-CTNGQTDRSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of human alpha-synuclein filament formation expressed in Escherichia coli BL21(DE3) cells incubated for 72 hrs by thioflavin S based fluorescence assay
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): O[C@H]1CCCC[C@@H]1N1C2CCC1CC(c1ccccc1)C2
InChIKey: LITALOXXZWFTOC-QKBRSHRXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in rat cortical membrane
Measurement: Ki = 3422 nM (pChEMBL 5.46999979019165)
Descriptors: MW 285.43, ALogP 3.7, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: HPZHSYBCGLDRCT-DHIUTWEWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 368.5, ALogP 3.64, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(C(F)(F)F)c2)cc1
InChIKey: PNKQYVNKYVDKMJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding assay.
Measurement: EC50 = 3.18 nM (pChEMBL 8.5)
Descriptors: MW 416.49, ALogP 5.37, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc3ccccc23)cc1
InChIKey: CPHAHFDIIAGWSH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding assay.
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 398.55, ALogP 5.51, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccc(Cl)cc2)cc1
InChIKey: HTVVGBNPROJDLV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding assay.
Measurement: EC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 382.94, ALogP 5.01, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: HHKVOYUYPYZFHJ-SOFGYWHQSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric acid by spectroscopic analysis
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(F)cc2)CC1
InChIKey: ZIAICQQANCNQNU-JLHYYAGUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 411.52, ALogP 3.57, HBA 4, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3oc2=O)CC1
InChIKey: UCVFOYIRJYVIDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 435.52, ALogP 3.13, HBA 6, HBD 1, PSA 75.02, QED 0.43
Compound (SMILES): O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-RXVVDRJESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human Beta-secretase 1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: XTKDAFGWCDAMPY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.4, ALogP 3.01, HBA 4, HBD 0, PSA 36.44, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CNCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: XPKURONBKQLLCO-NNEDNOOKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from pregnant rats
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 780.97, ALogP 1.98, HBA 7, HBD 4, PSA 167.26, QED 0.3
Compound (SMILES): O[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: WNZBBTJFOIOEMP-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum by scintillation counting method
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 377.89, ALogP 4.28, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): O[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: WNZBBTJFOIOEMP-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor guinea pig brain membranes incubated for 150 mins by scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 377.89, ALogP 4.28, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: QHUWIYRYNYUDLJ-CDTCBKJLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 2221.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(SC#N)cc2-c2ccc(F)cc2)cc1
InChIKey: YSDXJYVHLQVWIJ-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibitory activity rat polymorphonuclear leukocyte phospholipase-A2 (PMN-PLA2)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 372.45, ALogP 4.46, HBA 4, HBD 1, PSA 73.72, QED 0.54
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccc2)cc1
InChIKey: SMUGAZNLKPFBSB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding assay.
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 348.49, ALogP 4.35, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(-c3ccncc3)ccc2c1=O
InChIKey: CLRFYTGANQZOBS-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against cathepsin L
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 391.81, ALogP 3.51, HBA 5, HBD 2, PSA 98.21, QED 0.56
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(C)CC2)c2ccccc2)cc1
InChIKey: ZREUYGHIRGMBCR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding assay.
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 362.52, ALogP 4.7, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: HJDHJXKDDONHRM-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of [3H]2,3-bis[(2,4-dichlorobenzyl)oxy]benzoic acid from aFABP
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 447.49, ALogP 6.81, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): O[C@H](CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: ZXUYYZPJUGQHLQ-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.4, ALogP 2.39, HBA 5, HBD 1, PSA 52.49, QED 0.87
Compound (SMILES): CCCCCSc1nsnc1OC1CN2CCC1CC2
InChIKey: SNXKDZFMTKWNNU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 313.49, ALogP 3.29, HBA 6, HBD 0, PSA 38.25, QED 0.57
Compound (SMILES): Cc1cc(O)ccc1-n1cc(C(N)=O)c(=O)c2ccc(-c3ccncc3)cc21
InChIKey: XOVPCPRZRHQFBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.4, ALogP 3.17, HBA 5, HBD 2, PSA 98.21, QED 0.58
Compound (SMILES): CCCSc1nsnc1OC1CN2CCC1C2
InChIKey: LEVQETFXKSZNCR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 271.41, ALogP 2.12, HBA 6, HBD 0, PSA 38.25, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC3(C=Cc4ccccc43)CC2)cc1
InChIKey: VRVIZJNFYYAUKC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]vasopressin from vasopressin V1a receptor in rat liver tissue
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 339.46, ALogP 3.74, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCC(O)c1ccc(F)cc1)CC2
InChIKey: ARHHDTLXUBIQJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 352.45, ALogP 4.19, HBA 3, HBD 1, PSA 28.4, QED 0.75
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
InChIKey: MJZJYWCQPMNPRM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against Plasmodium falciparum dihydrofolate reductase
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 394.69, ALogP 3.03, HBA 7, HBD 2, PSA 98.46, QED 0.57
Compound (SMILES): Cn1c2c(c3ccccc31)CN(C/C=C/CCc1ccccc1)CC2
InChIKey: TZMGYAZWNMOAIK-YCRREMRBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 330.48, ALogP 4.73, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCCCc1ccccc1)CC2
InChIKey: OUNLJCRDYBYRJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 332.49, ALogP 4.95, HBA 2, HBD 0, PSA 8.17, QED 0.58
Compound (SMILES): C=CC[C@@H]1C(=O)O[C@H]2CCN(C(=O)OCc3ccccc3)C21
InChIKey: AIOPERPCMDNFTR-ZYOSVBKOSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: The compound was tested for inhibition of Chymotrypsinogen with a pre-incubation time of 15 min
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 301.34, ALogP 2.52, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): C=CC[C@H]1C(=O)O[C@H]2CCN(C(=O)OCc3ccccc3)C21
InChIKey: AIOPERPCMDNFTR-GNXJLENFSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: The compound was tested for inhibition of Chymotrypsinogen with a pre-incubation time of 15 min
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.34, ALogP 2.52, HBA 4, HBD 0, PSA 55.84, QED 0.63