lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Agonist activity against recombinant prostanoid EP4 receptor stably transfected in CHO cells
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
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: Agonist activity at human EP4 receptor expressed in HEK293T/17 cells assessed as increase in intracellular cAMP level incubated for 30 mins by ELISA
Measurement: EC50 = 1.765 nM (pChEMBL 8.75)
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: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1509 (Primary screen.), 1523 (Confirmation screen in triplicates.)]
Measurement: EC50 > 5530 nM (pChEMBL 5.256999969482422)
Descriptors: MW 339.35, ALogP 2.44, HBA 5, HBD 0, PSA 83.76, QED 0.49
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: Effective concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
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: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.41, ALogP 2.08, HBA 6, HBD 3, PSA 100.59, QED 0.69
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2F)cc1)C(=O)O
InChIKey: UWHPJOBPMXNVII-INIZCTEOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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: 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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 376.89, ALogP 2.28, HBA 4, HBD 0, PSA 47.1, QED 0.74
Compound (SMILES): O=C(NCCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O)OCc1ccccc1
InChIKey: UAFDRTNAZWZUDR-DEOSSOPVSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 100000 nM (pChEMBL 4)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 14.79 nM (pChEMBL 7.829999923706055)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki = 90.6 nM (pChEMBL 7.039999961853027)
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: 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 = 28183.8 nM (pChEMBL 4.550000190734863)
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: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 24799.3 nM (pChEMBL 4.610000133514404)
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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.91, ALogP 4.48, HBA 1, HBD 0, PSA 12.53, QED 0.34
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-2 strain (ROD)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against tissue plasminogen activator
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor by radioligand displacement assay
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 381.45, ALogP 3.77, HBA 4, HBD 1, PSA 58.1, QED 0.66
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)NO
InChIKey: VHCRBJFCQRNNFG-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 = 1 nM (pChEMBL 9)
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
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: 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 = 100 nM (pChEMBL 7)
Descriptors: MW 211.22, ALogP -0.5, HBA 6, HBD 2, PSA 90.37, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Br)sc2-c2ccc(F)cc2)cc1
InChIKey: AJFTZWGGHJXZOB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  2815 nM (pChEMBL 5.551000118255615)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against tissue plasminogen activator
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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10 nM (pChEMBL 8)
Descriptors: MW 220.34, ALogP 3.21, HBA 3, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C(=N)N(C)C)n1
InChIKey: HESYTYCEOYCFRH-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against tissue plasminogen activator
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against tissue plasminogen activator
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 (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 = 1.5 nM (pChEMBL 8.819999694824219)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.52, ALogP 4.49, HBA 3, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIKey: GXDALQBWZGODGZ-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against tissue plasminogen activator
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against tissue plasminogen activator
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: Inhibition of binding to recombinant human ERalpha by scintillation proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 470.61, ALogP 6.33, HBA 5, HBD 2, PSA 57.86, QED 0.33
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1
InChIKey: YDSDEBIZUNNPOB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membranes
Measurement: Ki = 43 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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against tissue plasminogen activator
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: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was evaluated for the binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against tissue plasminogen activator
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): Cc1cccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: RSABMOYFBOLDLO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against tissue plasminogen activator
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): O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.32, ALogP 0.8, HBA 3, HBD 3, PSA 78.43, QED 0.49
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of opioid receptor mu in guinea pig ileum (GPI)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of opioid receptor mu in guinea pig ileum (GPI)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro opioid receptor delta mediated mouse vas deferens (MVD) assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against tissue plasminogen activator
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: Protein phosphatase EYA2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00167
Assay: Inhibition of GST-fused human Eya2 ED (253 to 538 residues) expressed in Escherichia coli pre-incubated for 10 mins followed by OMFP substrate addition and further incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 292.24, ALogP -2.07, HBA 6, HBD 4, PSA 155.68, QED 0.33
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of opioid receptor mu in guinea pig ileum (GPI)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 412.31, ALogP 3.5, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-GZTJUZNOSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity 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: 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 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: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of GABA uptake at murine GAT-2 expressed in HEK293 cells
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
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: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
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: 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 = 15811.4 nM (pChEMBL 4.800000190734863)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against tissue plasminogen activator
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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
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: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against tissue plasminogen activator
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: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki = 615 nM (pChEMBL 6.210000038146973)
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 351.4, ALogP 2.88, HBA 3, HBD 2, PSA 83.47, QED 0.84
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)C(=O)O
InChIKey: INVXSBCIDABVMG-INIZCTEOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 351.4, ALogP 2.88, HBA 3, HBD 2, PSA 83.47, QED 0.84
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: MZIZOOUSSMSGAV-KRWDZBQOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.44, ALogP 3.05, HBA 3, HBD 2, PSA 83.47, QED 0.84
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: VOKYQDLXICROPY-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 424.47, ALogP 3.03, HBA 4, HBD 0, PSA 47.1, QED 0.52
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2)CCCC1
InChIKey: PKKNCEXEVUFFFI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human SOAT1 expressed in mouse AC29 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 421.63, ALogP 6.63, HBA 2, HBD 2, PSA 44.37, QED 0.53
Compound (SMILES): Cc1cc(O)ccc1-c1cccc(C(O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: PCQGOQYGBFLPRJ-QVYCWGGISA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 451.56, ALogP 4.98, HBA 4, HBD 3, PSA 98.07, QED 0.33
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc(C(O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: LMJHPADNCZPRCN-KSPGTVSPSA-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 470.01, ALogP 5.93, HBA 3, HBD 2, PSA 77.84, QED 0.32
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C=O)cc2)cc1)C(=O)O
InChIKey: ZGWIOFHKEXLJPC-KRWDZBQOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 361.42, ALogP 2.55, HBA 4, HBD 2, PSA 100.54, QED 0.74
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O
InChIKey: AGRDSOUIPBKOKQ-KRWDZBQOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 358.42, ALogP 2.61, HBA 4, HBD 2, PSA 107.26, QED 0.83
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C#N)n1
InChIKey: QNHKZDQLUUKJBH-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against tissue plasminogen activator
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 507.58, ALogP 4.77, HBA 6, HBD 2, PSA 130.87, QED 0.35
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(-c2ccc(Cl)cc2)c1
InChIKey: HMLXINXDKPDSCN-QQGWBRQSSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.98, ALogP 5.62, HBA 3, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIKey: BODQJJXRLLGDOE-AYLUNBTKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity was determined against prostanoid EP4 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 427.46, ALogP 4.19, HBA 3, HBD 2, PSA 77.84, QED 0.41
Compound (SMILES): Cc1cc(O)ccc1-c1cccc([C@H](O)CC[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: DAVBJPPTCGZHGQ-WIOPSUGQSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.58, ALogP 5.21, HBA 4, HBD 3, PSA 98.07, QED 0.38
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)N1C/C=C/CCCC(=O)O
InChIKey: YVTIVJFGJQZENO-UXDBMQRGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity was determined against prostanoid EP4 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 353.46, ALogP 2.26, HBA 4, HBD 3, PSA 98.07, QED 0.37
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)CC1CCC1
InChIKey: JLCNNKGBPPDMJV-DMFQBTPQSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.46, ALogP 3.12, HBA 3, HBD 2, PSA 77.84, QED 0.45
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: QVNUOLHHXUUNEH-KRWDZBQOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 426.33, ALogP 3.89, HBA 3, HBD 2, PSA 83.47, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2Br)n1
InChIKey: SGOAGEQZKZTRSW-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against tissue plasminogen activator
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)CNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: YWAPUIQWVUXRRW-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 370.22, ALogP 2.48, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(-c2cccc(Cl)c2)c1
InChIKey: HWJIRHWLJWIICT-JUBFZCQHSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 455.98, ALogP 5.62, HBA 3, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(-c2ccccc2Cl)c1
InChIKey: OEHMXTMWNITFGU-JGFNQCIISA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 455.98, ALogP 5.62, HBA 3, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: MDWFJTBWOFNAQX-KRWDZBQOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 363.44, ALogP 2.75, HBA 4, HBD 2, PSA 92.7, QED 0.79
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: NQPIHEUUYRAYII-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 364.42, ALogP 2.29, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: UJVIDDIDLMDARE-JTQLQIEISA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 384.25, ALogP 2.87, HBA 3, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
InChIKey: PLCPLXITTDSMSK-INIZCTEOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 378.41, ALogP 2.65, HBA 5, HBD 2, PSA 126.61, QED 0.56
Compound (SMILES): N[C@@H](CS)C(=O)O
InChIKey: XUJNEKJLAYXESH-REOHCLBHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 121.16, ALogP -0.67, HBA 3, HBD 3, PSA 63.32, QED 0.42
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NO
InChIKey: UKLIIGXGTPSYBF-KRWDZBQOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
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(Br)cc2)cc1)C(=O)NO
InChIKey: VHCRBJFCQRNNFG-INIZCTEOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 427.32, ALogP 2.92, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)O
InChIKey: QIQXTHQIDYTFRH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured at 1 min intervals for 30 mins by Ellman's method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 284.48, ALogP 6.33, HBA 1, HBD 1, PSA 37.3, QED 0.34
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: RGWARUXYVDMFDB-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against tissue plasminogen activator
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 560.66, ALogP 4.3, HBA 7, HBD 2, PSA 141.22, QED 0.32
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C(N)=O)n1
InChIKey: ZTVQIQDECDMCAI-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against tissue plasminogen activator
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 525.59, ALogP 4, HBA 6, HBD 3, PSA 150.17, QED 0.31
Compound (SMILES): COC(=O)c1cc2ccccc2cc1-n1nc(C)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: COBIVKOGOVIEAB-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against tissue plasminogen activator
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 540.6, ALogP 4.69, HBA 7, HBD 2, PSA 133.38, QED 0.3
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIKey: QOYHHIBFXOOADH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 475.58, ALogP 5.31, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): CNCCC(Oc1ccccc1OC)c1ccccc1
InChIKey: ITJNARMNRKSWTA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 271.36, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: OJFSXZCBGQGRNV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.79, ALogP 3.4, HBA 3, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccncc2)n1
InChIKey: VXESXFNPRURVHH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 201.23, ALogP 1.58, HBA 4, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIKey: HXNNABWLGZRTMD-INIZCTEOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.41, ALogP 3.76, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): O=C(CCc1ccccc1)NCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: GZQRNXJPJXICJZ-DEOSSOPVSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 559.48, ALogP 4.38, HBA 4, HBD 3, PSA 112.57, QED 0.29
Compound (SMILES): O=C(CCc1ccccc1)NCCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: NZVNFHULUBKMQI-VWLOTQADSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 573.51, ALogP 4.77, HBA 4, HBD 3, PSA 112.57, QED 0.26
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DERZBLKQOCDDDZ-JLHYYAGUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.52, ALogP 5.11, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(-c2ccccc2)c1
InChIKey: PEKKXPQQEMTGJG-GNYUZVITSA-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 421.54, ALogP 4.97, HBA 3, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1ccc(C(F)(F)F)o1
InChIKey: OPSCHTQVFRPQFQ-PYYZMMIDSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.4, ALogP 3.91, HBA 4, HBD 2, PSA 90.98, QED 0.46
Compound (SMILES): O=C(O)C(CCS(=O)(=O)Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: WLJUNQUGIMIQDZ-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 552.47, ALogP 3.85, HBA 5, HBD 2, PSA 117.61, QED 0.39
Compound (SMILES): O=C(O)C(CCSCc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: JUPHQCOZPHPYPF-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 520.47, ALogP 5.17, HBA 4, HBD 2, PSA 83.47, QED 0.36