lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H]2C[C@H]1[C@H]2C(=O)O
InChIKey: JCGJEPFYMOHIDP-RGDLXGNYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Compound was tested for the inhibition of metabotropic glutamate receptor 2 (mGluR2).
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 185.18, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12
InChIKey: XQVYIQZBDOGEHG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat adrenal 11-beta-hydroxylase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 256.26, ALogP 2.68, HBA 4, HBD 1, PSA 68.26, QED 0.78
Compound (SMILES): O=C(O)c1ccc2oc(Cn3ccnc3)c(Cl)c2c1
InChIKey: XNLCCCMIHMEYFJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat adrenal 11-beta-hydroxylase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.68, ALogP 3.03, HBA 4, HBD 1, PSA 68.26, QED 0.8
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIKey: BGIIQHLOAQSIFC-RBUKOAKNSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity was determined against prostanoid EP4 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 429.48, ALogP 4.42, HBA 3, HBD 2, PSA 77.84, QED 0.48
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1cccc(C(F)(F)F)c1
InChIKey: BODQJJXRLLGDOE-WZUSVKQHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity against recombinant prostanoid EP4 receptor stably transfected in CHO cells
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.46, ALogP 4.19, HBA 3, HBD 2, PSA 77.84, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccc3c(c2)OCO3)cc1
InChIKey: DLXQYZVXNWRFSG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 410.37, ALogP 3.69, HBA 6, HBD 0, PSA 70.42, QED 0.66
Compound (SMILES): N#Cc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: JHJVGMKZQAABON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]-eotaxin binding to serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 394.49, ALogP 4.16, HBA 3, HBD 2, PSA 68.16, QED 0.69
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: GPIAAPGFNDKAPX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.44, ALogP 1.53, HBA 6, HBD 0, PSA 90.24, QED 0.43
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCN1CCN(c2ccc(F)cc2)CC1
InChIKey: GYYGQJMROIRYRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested in vitro for binding affinity by measuring its ability to inhibit [3H]8-OH-DPAT binding at 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes.
Measurement: Ki = 19274 nM (pChEMBL 4.710000038146973)
Descriptors: MW 360.43, ALogP 1.76, HBA 4, HBD 0, PSA 47.1, QED 0.77
Compound (SMILES): CN(C)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
InChIKey: XXVLKDRPHSFIIB-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 313.31, ALogP 1.91, HBA 5, HBD 0, PSA 83.76, QED 0.49
Compound (SMILES): Fc1ccc(CN(C2=NCCN2)c2c(Cl)cccc2Cl)cc1
InChIKey: QONNLUMTBIZJFP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 338.21, ALogP 4.1, HBA 3, HBD 1, PSA 27.63, QED 0.91
Compound (SMILES): COc1ccc(CCN2C(=O)CSC2c2ccc(C)c(C)c2)cc1
InChIKey: MDECYZLQYSAOEI-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial cells
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 341.48, ALogP 4.13, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: VUAHLIXSRRYNJX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-3.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 3.68, HBA 6, HBD 2, PSA 101.93, QED 0.39
Compound (SMILES): CCCCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3CC[C@H]2O)cc1
InChIKey: MSRRYBQJYUJDTE-KAYWLYCHSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by patch-clamp electrophysiology method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 508.64, ALogP 4.62, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3C[C@H]2O)cc1
InChIKey: KCRNOVULDSNKBZ-DNQXCXABSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 channel mediated delayed rectifier potassium current by patch-clamp technique
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 466.56, ALogP 3.45, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C3c4ccccc4CCC3OC2=O)cc1
InChIKey: ZQCVEBOKAYTOSA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 340.4, ALogP 2.87, HBA 4, HBD 0, PSA 60.44, QED 0.79
Compound (SMILES): CN(C)CCCN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O
InChIKey: HXUICTWMWMKWSJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.34, ALogP 2.3, HBA 5, HBD 0, PSA 83.76, QED 0.48
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)CC1CCCCC1
InChIKey: WFLIJSWXMNICBT-VJKINUSGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity was determined against prostanoid EP4 receptor
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 365.51, ALogP 3.9, HBA 3, HBD 2, PSA 77.84, QED 0.43
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: XOPMUDZOEKPBQZ-NSNJOPQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human recombinant EP4 receptor expressed in HEK293 cell membranes after 120 mins by liquid scintillation counting method
Measurement: Ki = 1.606 nM (pChEMBL 8.789999961853027)
Descriptors: MW 339.48, ALogP 3.51, HBA 3, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCN1CCCC1
InChIKey: GBOQUHPYCRYKGV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.35, ALogP 2.44, HBA 5, HBD 0, PSA 83.76, QED 0.49
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1
InChIKey: PSTIGTLOMGJZKB-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 453.56, ALogP 4.7, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): Cn1nnnc1-c1cccc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: DQSLLQXQXYFIRA-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 451.55, ALogP 3.48, HBA 6, HBD 2, PSA 87.97, QED 0.51
Compound (SMILES): CC(C)=CCN1Cc2cccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: WTTIBCHOELPGFK-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 287.43, ALogP 3.87, HBA 3, HBD 1, PSA 23.96, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
InChIKey: DZZWHBIBMUVIIW-DTORHVGOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 392.41, ALogP 2.08, HBA 6, HBD 3, PSA 100.59, QED 0.69
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)c1cccc(C(F)(F)F)c1
InChIKey: BUAJWRNWBMLUCH-ZWKOTPCHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity against recombinant prostanoid EP4 receptor stably transfected in CHO cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 415.45, ALogP 4.55, HBA 3, HBD 2, PSA 77.84, QED 0.52
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1ccccc1
InChIKey: WVEYJUOMQWAHNN-GJOXONGWSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity against recombinant prostanoid EP4 receptor stably transfected in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 3.3, HBA 3, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2F)cc1)C(=O)O
InChIKey: UWHPJOBPMXNVII-INIZCTEOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.3, ALogP 3.64, HBA 3, HBD 2, PSA 83.47, QED 0.73
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: YJDGHWRHLXXFDP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 376.89, ALogP 2.28, HBA 4, HBD 0, PSA 47.1, QED 0.74
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(C(F)(F)F)c1
InChIKey: ALOFPCCPHHKNFS-UFNCHRQHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity against recombinant prostanoid EP4 receptor stably transfected in CHO cells
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.44, ALogP 4.32, HBA 3, HBD 2, PSA 77.84, QED 0.44
Compound (SMILES): O=C(NCCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O)OCc1ccccc1
InChIKey: UAFDRTNAZWZUDR-DEOSSOPVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 575.48, ALogP 4.94, HBA 5, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: GSCKLBZEPMMUCA-FQEVSTJZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.35, ALogP 4.09, HBA 3, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: NJMYODHXAKYRHW-BLLMUTORSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 434.53, ALogP 4.6, HBA 4, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3sccc32)CC1
InChIKey: FIADGNVRKBPQEU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 295.45, ALogP 4.37, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2F)n1
InChIKey: STHFXJMXOVWINY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 500.56, ALogP 5.04, HBA 5, HBD 2, PSA 107.08, QED 0.35
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: OEYDVYNTKKLWOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 438.49, ALogP 3.42, HBA 4, HBD 0, PSA 47.1, QED 0.5
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: HVAZFJRSXVFBPC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) using [3H]prazosin as radioligand in rat cerebral cortex membrane
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 404.94, ALogP 3.06, HBA 4, HBD 0, PSA 47.1, QED 0.54
Compound (SMILES): N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIKey: SGDBTWWWUNNDEQ-LBPRGKRZSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 305.21, ALogP 1.93, HBA 3, HBD 2, PSA 66.56, QED 0.72
Compound (SMILES): ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl
InChIKey: DFBKLUNHFCTMDC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.91, ALogP 4.48, HBA 1, HBD 0, PSA 12.53, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C3CCCN3C2=O)CC1
InChIKey: AAKOYVKAXOHXBZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) using [3H]prazosin as radioligand in rat cerebral cortex membrane
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 372.47, ALogP 1.63, HBA 5, HBD 0, PSA 56.33, QED 0.71
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1ccc(N)cc1
InChIKey: FBNSKSOTNMECSA-FLBADVGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of virion associated RT activity relative to untreated, infected control in MT2 cells infected with HIV-1 237288 strain
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 616.83, ALogP 3.49, HBA 7, HBD 4, PSA 151.06, QED 0.32
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2O)n1
InChIKey: FRKLXQVPIVHUTQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 498.56, ALogP 4.61, HBA 6, HBD 3, PSA 127.31, QED 0.33
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: GJOCABIDMCKCEG-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.31, ALogP 3.5, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
InChIKey: FEBOTPHFXYHVPL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.45, ALogP 3.77, HBA 4, HBD 1, PSA 58.1, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)C3CCCCN3C2=O)CC1
InChIKey: YIBAHIUJRKGNMN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 372.47, ALogP 1.63, HBA 5, HBD 0, PSA 56.33, QED 0.74
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)NO
InChIKey: VHCRBJFCQRNNFG-MRXNPFEDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.32, ALogP 2.92, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O
InChIKey: AGRDSOUIPBKOKQ-QGZVFWFLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 358.42, ALogP 2.61, HBA 4, HBD 2, PSA 107.26, QED 0.83
Compound (SMILES): Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
InChIKey: WREGKURFCTUGRC-POYBYMJQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory constant against HIV-1 reverse transcriptase
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 211.22, ALogP -0.5, HBA 6, HBD 2, PSA 90.37, QED 0.69
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1
InChIKey: OXATVBWBMADIMC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.44, ALogP 1.63, HBA 4, HBD 0, PSA 47.1, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Br)sc2-c2ccc(F)cc2)cc1
InChIKey: AJFTZWGGHJXZOB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Compound was evaluated for inhibitory activity against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 411.32, ALogP 5.39, HBA 3, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1
InChIKey: OMNWLCKJJCHDRR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) using [3H]prazosin as radioligand in rat cerebral cortex membrane
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 386.5, ALogP 2.02, HBA 5, HBD 0, PSA 56.33, QED 0.53
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: WWAPNQKWAZMCKH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92392 nM (pChEMBL 4.033999919891357)
Descriptors: MW 356.47, ALogP 2.02, HBA 4, HBD 0, PSA 47.1, QED 0.58
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2CN)n1
InChIKey: BPZCCWRPDHSWCL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 511.61, ALogP 4.36, HBA 6, HBD 3, PSA 133.1, QED 0.31
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: AXKPFOAXAHJUAG-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 = 2921.4 nM (pChEMBL 5.53000020980835)
Descriptors: MW 375.49, ALogP 2.59, HBA 4, HBD 1, PSA 66.64, QED 0.74
Compound (SMILES): Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1
InChIKey: CBEQULMOCCWAQT-WOJGMQOQSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from histamine H1 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 278.4, ALogP 3.92, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): Cc1cccc(C)c1NC1=NCCCS1
InChIKey: BPICBUSOMSTKRF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 220.34, ALogP 3.21, HBA 3, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CC
InChIKey: NQZTZGNLFLQHKG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 434.58, ALogP 5.81, HBA 4, HBD 2, PSA 68.18, QED 0.37
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(CCCCCCN2CCCC2)c2ccc(O)cc12
InChIKey: SACIXOLGIWUXTG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro antagonist effect on estrogen receptor alpha transcriptional activation in MCF-7 cells against 10 pM 17-beta-estradiol
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 392.54, ALogP 5.68, HBA 4, HBD 2, PSA 48.63, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C(=N)N(C)C)n1
InChIKey: HESYTYCEOYCFRH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 552.66, ALogP 4.79, HBA 6, HBD 3, PSA 134.17, QED 0.21
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C(=N)N)n1
InChIKey: GUWFAJQPFPUOJL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 524.61, ALogP 4.18, HBA 6, HBD 4, PSA 156.95, QED 0.19
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12
InChIKey: JICOGKJOQXTAIP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro inhibitory concentration against [3H]17-beta-estradiol binding to human estrogen receptor 2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 456.59, ALogP 5.94, HBA 5, HBD 2, PSA 57.86, QED 0.36
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: FDDSQKZQCHXOJV-FQEVSTJZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 411.52, ALogP 4.49, HBA 3, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1
InChIKey: ZQHYKVKNPWDQSL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ability to induce 50% of maximal effect in rabbit vas deferens expressing Opioid receptor kappa 1
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIKey: GXDALQBWZGODGZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 458.58, ALogP 5.35, HBA 5, HBD 1, PSA 42.32, QED 0.39
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: NCQGMLSCJCEBNE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.92, ALogP 2.67, HBA 4, HBD 0, PSA 47.1, QED 0.55
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccccc3c2)n1
InChIKey: AJXWWGYMFIDTSF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 482.57, ALogP 4.9, HBA 5, HBD 2, PSA 107.08, QED 0.37
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2CO)n1
InChIKey: PJTLROBYZIDHQF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 512.59, ALogP 4.39, HBA 6, HBD 3, PSA 127.31, QED 0.31
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12
InChIKey: UCJGJABZCDBEDK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro antagonist effect on estrogen receptor alpha transcriptional activation in MCF-7 cells against 10 pM 17-beta-estradiol
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 470.61, ALogP 6.33, HBA 5, HBD 2, PSA 57.86, QED 0.33
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: RBPMCJHRNUABHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor of rat cerebral cortex using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 373.41, ALogP 1.49, HBA 6, HBD 0, PSA 90.24, QED 0.45
Compound (SMILES): O=C(O)c1ccc2sc(Cn3ccnc3)cc2c1
InChIKey: ANJKECNGKIVNCX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat adrenal 11-beta-hydroxylase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.3, ALogP 2.84, HBA 4, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): CCCOc1ccccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIKey: PQTJTRTXCNZDFT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.29, ALogP 2.1, HBA 4, HBD 2, PSA 83.66, QED 0.76
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1
InChIKey: YDSDEBIZUNNPOB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against Opioid receptor kappa 1
Measurement: Ki = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 394.51, ALogP 3.68, HBA 4, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C(=O)O)n1
InChIKey: WQMSBANVKKNMEF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 526.57, ALogP 4.6, HBA 6, HBD 3, PSA 144.38, QED 0.29
Compound (SMILES): CCC1(c2ccccc2)C(=O)NCNC1=O
InChIKey: DQMZLTXERSFNPB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 218.26, ALogP 0.54, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CN2C(=O)C3CCCCN3C2=O)CC1
InChIKey: CXDGDHUEVUEJGM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.44, ALogP 1.59, HBA 5, HBD 0, PSA 56.33, QED 0.77
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2S(N)(=O)=O)n1
InChIKey: RCRCFZOECZGUFG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 561.65, ALogP 3.55, HBA 7, HBD 3, PSA 167.24, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)C3CCCN3C2=O)CC1
InChIKey: UEVUOKDPCMGICT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 358.44, ALogP 1.24, HBA 5, HBD 0, PSA 56.33, QED 0.74
Compound (SMILES): O=C1C2CCCN2C(=O)N1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: WWVXUNLGZHSZDX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 1.1, HBA 6, HBD 0, PSA 90.24, QED 0.45
Compound (SMILES): Cc1cccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: RSABMOYFBOLDLO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 380.39, ALogP 4.27, HBA 4, HBD 0, PSA 51.96, QED 0.68
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C2=NCCN2)n1
InChIKey: XBHPJHHKIRTIQX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 550.64, ALogP 4.25, HBA 7, HBD 3, PSA 131.47, QED 0.29
Compound (SMILES): Cc1cc(C)n(CC(=O)n2nc(C)cc2C)n1
InChIKey: WGMHYIBILLAZIT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 232.29, ALogP 1.65, HBA 5, HBD 0, PSA 52.71, QED 0.79
Compound (SMILES): CNc1cccc(CNCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: NDYWHACDLHAKHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 425.34, ALogP 4.16, HBA 4, HBD 2, PSA 57.26, QED 0.73
Compound (SMILES): O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 = 2373 nM (pChEMBL 5.619999885559082)
Descriptors: MW 244.32, ALogP 0.8, HBA 3, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(CO)CC1O
InChIKey: OFEZSBMBBKLLBJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.25, ALogP -0.95, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): CNc1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: SFBSYUXHSUTLDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 407.35, ALogP 4.07, HBA 4, HBD 2, PSA 57.26, QED 0.76
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: JQANFDBJZOIYMB-QJCLFNHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]- DPDPE from delta opioid receptor in rat brain membrane
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: NOWZWSKKEBODGT-PEAOEFARSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]- DPDPE from delta opioid receptor in rat brain membrane
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 925.19, ALogP 0.83, HBA 12, HBD 10, PSA 292.62, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(N)=O
InChIKey: PMUXTGHSDSKBOU-XVDCOPAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of opioid receptor mu in guinea pig ileum (GPI)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 711.82, ALogP -0.78, HBA 9, HBD 9, PSA 272.14, QED 0.09
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3cc(Br)ccc3c2)n1
InChIKey: SMUYVXWNQRKMLM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 561.46, ALogP 5.66, HBA 5, HBD 2, PSA 107.08, QED 0.29
Compound (SMILES): O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: KCXVZYZYPLLWCC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavin S assay in presence of Zn2+
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 292.24, ALogP -2.07, HBA 6, HBD 4, PSA 155.68, QED 0.33
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1
InChIKey: NXSUCTUNEDZLOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested in vitro for binding affinity by measuring its ability to inhibit [3H]8-OH-DPAT binding at 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes.
Measurement: Ki = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 328.42, ALogP 1.24, HBA 4, HBD 0, PSA 47.1, QED 0.78
Compound (SMILES): Oc1nc(O)c2cn[nH]c2n1
InChIKey: HXNFUBHNUDHIGC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of human xanthine oxidase
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 152.11, ALogP -0.24, HBA 5, HBD 3, PSA 94.92, QED 0.48
Compound (SMILES): CCN(c1nc(C)cc(N2CCOCC2)n1)c1ccc(C(C)C)cc1Br
InChIKey: DQSVEQFHEZHQRX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Compound was tested for the inhibition of binding of the radioligand, [125 I-Tyr0]-CRF to rat cerebral cortex membrane
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 419.37, ALogP 4.67, HBA 5, HBD 0, PSA 41.49, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: RLCXCXJUDBWKSH-ZTYVOHGWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]- DPDPE from delta opioid receptor in rat brain membrane
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 965.21, ALogP 1.17, HBA 12, HBD 10, PSA 301.24, QED 0.05
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: BGKNBDGHNBOSGD-INIZCTEOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 333.41, ALogP 2.74, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: GJOCABIDMCKCEG-INIZCTEOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 412.31, ALogP 3.5, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(Br)c2)cc1)C(=O)O
InChIKey: NEOOWKPSCAQYPI-INIZCTEOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 412.31, ALogP 3.5, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CN(C)c1cccc(CNCC2(F)CCN(C(=O)c3cccc(Cl)c3)CC2)n1
InChIKey: DQQNXTPQVLYYCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 404.92, ALogP 3.54, HBA 4, HBD 1, PSA 48.47, QED 0.8
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-GZTJUZNOSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCC1(c2ccccc2)NC(=O)N(C)C1=O
InChIKey: GMHKMTDVRCWUDX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG 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 218.26, ALogP 1.47, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CNC(=O)Oc1cccc2ccccc12
InChIKey: CVXBEEMKQHEXEN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 201.22, ALogP 2.56, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): N=C(N)NC(=O)Cc1c(Cl)cccc1Cl
InChIKey: INJOMKTZOLKMBF-UHFFFAOYSA-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 246.1, ALogP 1.55, HBA 2, HBD 3, PSA 78.97, QED 0.55
Compound (SMILES): NCCC(=O)O
InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of GABA uptake at murine GAT-3 expressed in HEK293 cells
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 89.09, ALogP -0.58, HBA 2, HBD 2, PSA 63.32, QED 0.48
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](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O
InChIKey: NHXYSAFTNPANFK-HDMCBQFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I][MePhe7]NKB from human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1210.45
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)Cc3cccs3)C2SC1.[Na+]
InChIKey: VUFGUVLLDPOSBC-UHFFFAOYSA-M
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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3cc(O)ccc3c2)n1
InChIKey: PRMJNNSKWYBDSB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 498.56, ALogP 4.61, HBA 6, HBD 3, PSA 127.31, QED 0.33
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: YLMKDSYMYDJBSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested in vitro for binding affinity by measuring its ability to inhibit [3H]8-OH-DPAT binding at 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes.
Measurement: Ki = 2582 nM (pChEMBL 5.590000152587891)
Descriptors: MW 415.49, ALogP 2.31, HBA 6, HBD 0, PSA 90.24, QED 0.29
Compound (SMILES): CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIKey: CBPJQFCAFFNICX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.42, ALogP 4.02, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): COc1ccc2cc(-n3nc(C)cc3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)ccc2c1
InChIKey: JUAPVVCKDMHXRU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 512.59, ALogP 4.91, HBA 6, HBD 2, PSA 116.31, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C3CCCCN3C2=O)CC1
InChIKey: NMXMKHRTIDKBIR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) using [3H]prazosin as radioligand in rat cerebral cortex membrane
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 400.52, ALogP 2.41, HBA 5, HBD 0, PSA 56.33, QED 0.52
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: OSRQWBNXNBEOSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 388.49, ALogP 2.54, HBA 4, HBD 0, PSA 47.1, QED 0.56
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: PTONAIKVYGVBIS-INIZCTEOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 367.85, ALogP 3.39, HBA 3, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NO
InChIKey: UKLIIGXGTPSYBF-QGZVFWFLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 373.43, ALogP 2.03, HBA 5, HBD 3, PSA 119.29, QED 0.53
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(N)cc2)cc1)C(=O)O
InChIKey: LKVAANCBUJLQIE-INIZCTEOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 348.42, ALogP 2.32, HBA 4, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: XUIIKFGFIJCVMT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 776.87, ALogP 4.56, HBA 4, HBD 3, PSA 92.78, QED 0.39
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(F)c2)cc1)C(=O)O
InChIKey: WJFKRCVNGHZYFA-INIZCTEOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 351.4, ALogP 2.88, HBA 3, HBD 2, PSA 83.47, QED 0.84