lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(/C=C/[C@H]1CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HOAYGRVRYIUNNV-HOMFKRFTSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR alpha
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 366.55, ALogP 6.51, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc4ccccc4c3)CC2)cc1
InChIKey: GNNAXEPAOIUDTH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 454.55, ALogP 3.16, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: NPFGSGCFKYSLPI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.38, ALogP 3.32, HBA 6, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O
InChIKey: YVUUZAPYLPWFHE-HXFGRODQSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43895
Assay: Inhibition against membrane bound monkey aminopeptidase P
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 459.55, ALogP -1.11, HBA 6, HBD 4, PSA 159.06, QED 0.39
Compound (SMILES): C=C1C[C@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)[C@@H](/C=C/C(C)=C/C(=O)O)C1
InChIKey: QBAULHNXDNFOSH-UATHDLFFSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR alpha
Measurement: EC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 378.56, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): Fc1ccccc1C1=Cc2ccccc2C2=NCCN12
InChIKey: CRASKXTVWBAFRS-UHFFFAOYSA-N
Target: DDB1- and CUL4-associated factor 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q66K64
Assay: Binding affinity to Avi-tagged DCAF1 (1073 to 1399 residues) (unknown origin) expressed in baculovirus infected in Sf9 insect cells by SPR analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 264.3, ALogP 3.4, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIKey: YMQWZRPLMNNHEU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 483.38, ALogP 2.77, HBA 6, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1[C@@H]2CC[C@H]1C[C@H](c1cc3ccccc3s1)C2
InChIKey: QCXQLGPXPZCQFK-BURNTYAHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT induced [35S]GTP-gamma-S, binding at human cloned 5-HT 1A receptors.
Measurement: Ki = 70.08 nM (pChEMBL 7.150000095367432)
Descriptors: MW 432.59, ALogP 5.53, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): C[C@H]1C[C@H](c2cc3ccc(Cl)cc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: KXKBDSUJUPNHRP-HQRMLTQVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT induced [35S]GTP-gamma-S, binding at human cloned 5-HT 1A receptors.
Measurement: Ki = 11.66 nM (pChEMBL 7.929999828338623)
Descriptors: MW 455.02, ALogP 6.04, HBA 4, HBD 2, PSA 48.49, QED 0.37
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2)c1Br
InChIKey: WAIXPTZIWAKDPT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.16, ALogP 2.55, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(Br)cc3)n2)cc1)C(=O)O
InChIKey: MIXWSSHLXAJWQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity against human PPAR delta receptor in CV-1 cell was determined
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.31, ALogP 4.5, HBA 6, HBD 1, PSA 94.68, QED 0.5
Compound (SMILES): CC(C)OC(Cc1ccc(OCCc2noc(-c3cccc(F)c3)n2)cc1)C(=O)O
InChIKey: CCIAKLNNTHBVOZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity against human PPAR delta receptor in CV-1 cell was determined
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.43, ALogP 3.92, HBA 6, HBD 1, PSA 94.68, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CC[C@H](C(=O)NO)N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)cc2)CC1
InChIKey: XHLWYEWXYHRDQW-JOCHJYFZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 606.65, ALogP 1.57, HBA 10, HBD 2, PSA 164.25, QED 0.28
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccccc2)c1Br
InChIKey: JNBSJLZGQLLABB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 393.26, ALogP 4.21, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): CCCc1nc(C)n2[nH]c(=O)nc2c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: OLJAPHMBAMBVKL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to angiotensin AT1 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 426.48, ALogP 3.12, HBA 7, HBD 2, PSA 117.51, QED 0.43
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: SRPXVKQVZQEPFT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 446.57, ALogP 3.18, HBA 6, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C)CC2)cc1
InChIKey: RBRSAOMOZVVQSQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 328.39, ALogP 0.44, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): Cc1cc(O)ccc1C[C@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: KEUIDCYDWUYLMB-TWVZQSRDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its ability to displace [3H]- CTOP (opioid receptor mu selective ligand)
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 659.83, ALogP 1.42, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: AKCYTLWYBYXPDN-ZYUZMQFOSA-N
Target: Trehalase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70282
Assay: Inhibition of Glycosidases (trehalase)in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.45
Compound (SMILES): CN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: YWBPEHFIHKFMMC-DBRKOABJSA-N
Target: Lactase/phlorizin hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02401
Assay: Inhibition of Glycosidases (lactase)in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 177.2, ALogP -2.62, HBA 5, HBD 4, PSA 84.16, QED 0.37
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1
InChIKey: VFFZWMWTUSXDCB-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against DPP-II [Quiescent cell proline dipeptidase] or DPP-VII
Measurement: IC50 = 26520 nM (pChEMBL 4.579999923706055)
Descriptors: MW 298.35, ALogP 0.47, HBA 6, HBD 2, PSA 104.84, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCNc1ccc([N+](=O)[O-])cn1
InChIKey: VEHQFHWMDLMEIN-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Bos taurus
UniProt: P81425
Assay: In vitro inhibitory activity against Dipeptidylpeptidase II (DPP-II) extracted from bovine kidney homogenate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 318.34, ALogP 0.51, HBA 7, HBD 2, PSA 124.19, QED 0.43
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2c(F)c(F)cc(F)c2F)s1
InChIKey: PKIBTPDYAFKEOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 392.34, ALogP 0.54, HBA 7, HBD 2, PSA 132.11, QED 0.58
Compound (SMILES): CCCCc1c(-c2ccc(OC)cc2)[nH]c2nccnc12
InChIKey: WVMANZPBOBRWCB-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human recombinant PYK2 by ESI-MS analysis
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 281.36, ALogP 3.98, HBA 3, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccccc1
InChIKey: GJQFJYAVSJYAOW-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 219.28, ALogP 3.11, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: LUUWMSVHLRNASS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 412.39, ALogP 1.41, HBA 4, HBD 2, PSA 106.33, QED 0.55
Compound (SMILES): Cc1cccc(Cl)c1Nc1ccccc1CC(=O)O
InChIKey: PQOGEFXKUUCLAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 for 20 mins pre-incubated before addition of [1-14C]arachidonic acid
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 275.74, ALogP 4.02, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=C(N[C@@H]1CS(=O)(=O)CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XBPFVZLERGRBPY-XMSQKQJNSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibitory concentration against recombinant human Protein kinase C gamma isozyme
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 599.57, ALogP 1.97, HBA 11, HBD 6, PSA 224.83, QED 0.17
Compound (SMILES): CC(C)CC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: XUEIZFLCTVGAEF-PAJIOFOTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 357.54, ALogP 4.52, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
InChIKey: KPHWPUGNDIVLNH-UHFFFAOYSA-M
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)cc(F)c3F)cc2)cc1
InChIKey: KSLIFUYWHHVFOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 503.46, ALogP 2.94, HBA 5, HBD 3, PSA 135.43, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccs1
InChIKey: WQKHTLYMGJLKGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.16, ALogP 4.09, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C1N2C
InChIKey: PIJVFDBKTWXHHD-AWKYBWMHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: WNZBBTJFOIOEMP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 377.89, ALogP 4.28, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): C#CCOc1ccc2ccc(=O)oc2c1
InChIKey: IEHFVZKMAOKFTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain by Stopped-Flow CO2 Hydrase assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 200.19, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.55
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(CCN3C(=O)CNC3=O)cc2c1CCN(C)C
InChIKey: VUTJSJLMAPBIJY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity pKi for Dopamine receptor D1 was measured in rat cortex homogenates.
Measurement: Ki = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 386.45, ALogP 1.54, HBA 5, HBD 2, PSA 94.74, QED 0.53
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccc2ccccc2c1
InChIKey: ZYHUWMGJJOBBCF-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D379
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 269.34, ALogP 4.26, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): N=C(N)NCC1COc2ccccc2O1
InChIKey: HIUVKVDQFXDZHU-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 207.23, ALogP 0.31, HBA 3, HBD 3, PSA 80.36, QED 0.48
Compound (SMILES): COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1
InChIKey: NQVIIUBWMBHLOZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of his-tagged recombinant human PDE4D catalytic domain (T86 to S413 residues) expressed in Escherichia coli BL21(DE3) using [3H]-cAMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 400.48, ALogP 1.82, HBA 9, HBD 3, PSA 108.56, QED 0.47
Compound (SMILES): C[C@H](N)CN1CCc2ccc(Cl)cc21
InChIKey: XEAADXLKWPGODO-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for human 5-hydroxytryptamine 2A receptor expressed in mammalian cell line
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 210.71, ALogP 2.05, HBA 2, HBD 1, PSA 29.26, QED 0.81
Compound (SMILES): CSc1ccc2c(c1)N(C[C@H](C)N)CC2
InChIKey: MBDXWHFBIOEOHU-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for human 5-hydroxytryptamine 2A receptor expressed in mammalian cell line
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 222.36, ALogP 2.12, HBA 3, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PLSQJQBMTUJOLL-CYBMUJFWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.88, ALogP 3.99, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): C[C@H](N)CN1CCc2cc(F)c(Cl)cc21
InChIKey: OKTLNQVSINRJKA-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for human 5-hydroxytryptamine 2A receptor expressed in mammalian cell line
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 228.7, ALogP 2.19, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: NZUFHNXGURICPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human recombinant carbonic anhydrase IX
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 462.58, ALogP 0.06, HBA 9, HBD 3, PSA 164.45, QED 0.45
Compound (SMILES): CCSc1ccc2c(c1)N(C[C@H](C)N)CC2
InChIKey: ZATISPXVUJXJRK-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for human 5-hydroxytryptamine 2A receptor expressed in mammalian cell line
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 236.38, ALogP 2.51, HBA 3, HBD 1, PSA 29.26, QED 0.81
Compound (SMILES): C[C@H](N)CN1CCc2ccc(Br)cc21
InChIKey: QGRQJMXAQYGAKK-QMMMGPOBSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.16, ALogP 2.16, HBA 2, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): CSc1cc2c(cc1F)CCN2C[C@H](C)N
InChIKey: IGAAICGMRRWZJW-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for human 5-hydroxytryptamine 2A receptor expressed in mammalian cell line
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 240.35, ALogP 2.26, HBA 3, HBD 1, PSA 29.26, QED 0.82
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1
InChIKey: VHXNKPBCCMUMSW-FQEVSTJZSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 60500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 393.36, ALogP 1.99, HBA 8, HBD 1, PSA 124.56, QED 0.31
Compound (SMILES): C[C@H](N)CN1CCc2cc(F)c(I)cc21
InChIKey: KZFPTLZBQZDFHT-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for human 5-hydroxytryptamine 2A receptor expressed in mammalian cell line
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 320.15, ALogP 2.14, HBA 2, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(CC=C(C)C)C(=O)NO)cc1
InChIKey: COEXRWHXVMMHEF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 327.4, ALogP 2.09, HBA 5, HBD 2, PSA 92.7, QED 0.47
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: KKQMABIOYQQXFZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 345.21, ALogP 4.49, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CC1(C)CC(=O)Nc2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: FRCJKSNXURVRRW-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 319.36, ALogP 3.4, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CC1(C)CCNc2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: SIQAHEVWLUDACF-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for Retinoic acid receptor gamma
Measurement: Kd = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 305.38, ALogP 3.88, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): Clc1ccc(-c2cc(C3CCNCC3)[nH]n2)cc1
InChIKey: GELALLNTKKLQLM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 261.76, ALogP 3.2, HBA 2, HBD 2, PSA 40.71, QED 0.87
Compound (SMILES): CC(C)OC(Cc1ccc(OCCc2noc(-c3ccccc3C(F)(F)F)n2)cc1)C(=O)O
InChIKey: OYIYBLOVOOUFIW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV1 cells co-transfected with Gal4 assessed as reporter activity by transient transactivation assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 464.44, ALogP 4.8, HBA 6, HBD 1, PSA 94.68, QED 0.46
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O
InChIKey: POVZJFCCQNWRJN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha receptor in CV-1 cell was determined
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 518.41, ALogP 5.77, HBA 6, HBD 1, PSA 94.68, QED 0.36
Compound (SMILES): C=C(CO[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)C(=O)OC
InChIKey: ZLKXBHFJETUNMU-WXIYZNRCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: In vitro binding affinity against Opioid receptor mu 1 from bovine caudate nucleus determined in presence of [3H]DAGO (1 nM)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 441.52, ALogP 2.07, HBA 7, HBD 2, PSA 88.46, QED 0.52
Compound (SMILES): CCCCCCCN1CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: OGWVDDMVJFIRKE-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 403.57, ALogP 6.24, HBA 2, HBD 1, PSA 40.54, QED 0.44
Compound (SMILES): COC(=O)c1cccc(C(=O)NO)c1N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: WUQMFARMJJXJMN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 471.49, ALogP 2.39, HBA 8, HBD 2, PSA 135.13, QED 0.29
Compound (SMILES): CC(C)N1CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: OCMSZODRCJAGHL-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 347.46, ALogP 4.68, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: NZSGHPOSLLMCJS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.49, ALogP 2.01, HBA 6, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12
InChIKey: JDVVGAQPNNXQDW-TVNFTVLESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 189.21, ALogP -2.48, HBA 5, HBD 4, PSA 84.16, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1COCc1ccccc1
InChIKey: ZTQQXSLWESVZAR-IGKIAQTJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency using GTP-gamma [35S]- binding assay for delta-opioid receptor
Measurement: EC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 444.58, ALogP 4.05, HBA 4, HBD 2, PSA 75.79, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)NO)cc1
InChIKey: XGMBTNMILCXDFB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 381.49, ALogP 3.43, HBA 5, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): c1ccc(-n2cnc3ccccc32)cc1
InChIKey: XNCMQRWVMWLODV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 194.24, ALogP 3.03, HBA 2, HBD 0, PSA 17.82, QED 0.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C/N=C(/S)NC(C)(C)C
InChIKey: ILZHUXOVLLTBFC-REWPJTCUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency using GTP-gamma [35S]- binding assay for delta-opioid receptor
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 468.67, ALogP 3.51, HBA 4, HBD 4, PSA 90.95, QED 0.31
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N(CCO)CCCO)nc21
InChIKey: OLWFUHBJTDCSBE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 404.9, ALogP 2.99, HBA 8, HBD 3, PSA 99.33, QED 0.5
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIKey: VIAKLERFFQGEMB-MYWADEGNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1012.19
Compound (SMILES): NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N1
InChIKey: XZDZYGSNLJCRQP-YZNZALTISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 998.16, ALogP -3.98, HBA 14, HBD 12, PSA 394.82, QED 0.03
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIKey: CYOLRNSRVHAZDY-XYFYQEOVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1054.27
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C/N=C(/S)Nc1ccccc1
InChIKey: DDDVGFDKIJEQJS-OZXSUGGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency using GTP-gamma [35S]- binding assay for delta-opioid receptor
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 488.66, ALogP 4.23, HBA 4, HBD 4, PSA 90.95, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C)cccc2C(=O)NO)cc1
InChIKey: DLFIQQOMKGGVGI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 426.49, ALogP 3.52, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CC(C)n1cnc2/c(=N/c3cccc(Cl)c3)nc(NCCO)[nH]c21
InChIKey: XZEFMZCNXDQXOZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P00546
Assay: Inhibition of yeast W303 cdc28 phosphorylation assessed as [32P] incorporation in histone H1 from [gamma32P]ATP by scintillation counting
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 346.82, ALogP 2.63, HBA 6, HBD 3, PSA 91.12, QED 0.66
Compound (SMILES): CC1(C)CCNc2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIKey: YGNKRZFJEMNOCO-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for Retinoic acid receptor alpha
Measurement: Kd = 5202 nM (pChEMBL 5.28000020980835)
Descriptors: MW 305.38, ALogP 3.88, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)C(Cc2ccc3ccccc3c2)C(=O)NO)cc1
InChIKey: JRBJMWFZOMECPK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme at 10 uM
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 385.44, ALogP 2.74, HBA 5, HBD 2, PSA 92.7, QED 0.5
Compound (SMILES): CC(C)N1C(=O)CC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: ITBZJOLQGJHZTG-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 361.44, ALogP 4.21, HBA 2, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: FYXKKUVBYAGWKK-VIJVRHQBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist potency using GTP-gamma [35S]- binding assay for opioid receptor kappa 1
Measurement: EC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 530.71, ALogP 4.1, HBA 4, HBD 4, PSA 107.69, QED 0.45
Compound (SMILES): CCCN1CCc2nn3ccccc3c2C1
InChIKey: URWBDIMBZFWGSF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity of compound measured using [3H]spiperone for the cloned human Dopamine receptor D3 (high/low affinity is given as 16/16000)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 215.3, ALogP 2.1, HBA 3, HBD 0, PSA 20.54, QED 0.76
Compound (SMILES): CC(C)N1CCC(C)(C)c2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIKey: PELTVBAJLHDYJZ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for Retinoic acid receptor alpha
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 347.46, ALogP 4.68, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(OCC(=O)NO)cccc2C(=O)NO)cc1
InChIKey: CBMKHOZXSARYNG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 501.52, ALogP 2.09, HBA 8, HBD 4, PSA 154.5, QED 0.24
Compound (SMILES): CCCN(CCC)[C@H]1CCc2nn3ccccc3c2C1
InChIKey: PWWITWFCENNJEP-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity of compound measured using [3H]spiperone for the cloned human Dopamine receptor D3 (high/low affinity is given as 0.54/59)
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 271.41, ALogP 3.31, HBA 3, HBD 0, PSA 20.54, QED 0.83
Compound (SMILES): Oc1cccc2c1ncn2-c1ccccc1
InChIKey: BUROQXWUPWBHDF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 210.24, ALogP 2.73, HBA 3, HBD 1, PSA 38.05, QED 0.67
Compound (SMILES): CC(C)N1C(=O)CC(C)(C)c2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIKey: VGLHTUDDTCWTJC-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 361.44, ALogP 4.21, HBA 2, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)NC(C)(C)C
InChIKey: KXRXWFZAMRSNDK-REWPJTCUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency using GTP-gamma [35S]- binding assay for delta-opioid receptor
Measurement: EC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 452.6, ALogP 2.93, HBA 4, HBD 4, PSA 107.69, QED 0.56
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
InChIKey: HQWSXGRKYMNJKY-OZXSUGGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency using GTP-gamma [35S]- binding assay for delta-opioid receptor
Measurement: EC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 472.59, ALogP 3.65, HBA 4, HBD 4, PSA 107.69, QED 0.44
Compound (SMILES): O=C(CO)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)NCc1ccccc1
InChIKey: ICULFJDHZQTNRB-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.43, ALogP 0.91, HBA 4, HBD 2, PSA 89.95, QED 0.82
Compound (SMILES): Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: IZUPBVBPLAPZRR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.34, ALogP 4.66, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O
InChIKey: XJQPQKLURWNAAH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 307.43, ALogP 4.01, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN=[N+]=[N-]
InChIKey: OYKHLILMMFSQQP-PXNSSMCTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency using GTP-gamma [35S]- binding assay for delta-opioid receptor
Measurement: EC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 379.46, ALogP 3.14, HBA 4, HBD 2, PSA 115.32, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(O)cc1)[C@@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: ABAHQIMHTWGRPU-OUZCYRFOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the binding affinity in comparison with [3H][p-Cl-Phe4]-DPDPE (delta opioid receptor selective ligand)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): Fc1ccc(C(OCCC2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: QWAAKIRPIKMRGP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards dopamine transporter (DAT) by using [125I]RTI-55 radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 449.59, ALogP 6.81, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): C[C@H](c1ccc(O)cc1)[C@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: ABAHQIMHTWGRPU-IPEGHREBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the binding affinity in comparison with [3H][p-Cl-Phe4]-DPDPE (delta opioid receptor selective ligand)
Measurement: IC50 = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C[C@H](c1ccc(O)cc1)[C@@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: ABAHQIMHTWGRPU-ODJGSJHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the binding affinity in comparison with [3H][p-Cl-Phe4]-DPDPE (delta opioid receptor selective ligand)
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C[C@@H](c1ccc(O)cc1)[C@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: ABAHQIMHTWGRPU-FNKBIRPFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the binding affinity in comparison with [3H][p-Cl-Phe4]-DPDPE (delta opioid receptor selective ligand)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): COc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(CSc3nncn3CC(=O)O)CO[C@@H]21
InChIKey: PDFLMEOJDBZIJL-PXJZQJOASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was evaluated for the inhibitory activity against thrombin
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 623.64, ALogP 1.74, HBA 12, HBD 2, PSA 171.41, QED 0.13
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1
InChIKey: MIMMUUIYLKITIG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 357.43, ALogP 1.69, HBA 6, HBD 2, PSA 101.93, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC=C(C)C)(Cc2cccnc2)C(=O)NO)cc1
InChIKey: QDJTVBZWIYKRMZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 404.49, ALogP 2.71, HBA 6, HBD 2, PSA 105.59, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(-c4ccccc4)cc3)CC2)cc1
InChIKey: UTDYWIPXAVCYCE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 480.59, ALogP 3.68, HBA 6, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(OCCN4CCCCC4)cc3)CC2)cc1
InChIKey: PRBMKJZQAUSBQV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 531.68, ALogP 2.87, HBA 8, HBD 2, PSA 108.41, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(C)cc3)CC2)cc1
InChIKey: CWVWYGJTCDBSIW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 418.52, ALogP 2.32, HBA 6, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3cccc(OC)c3)CC2)cc1
InChIKey: LCQNQVIUMDNDJS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 434.51, ALogP 2.02, HBA 7, HBD 2, PSA 105.17, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(CC2CCCCC2)C(=O)NO)cc1
InChIKey: VEUYFZWVWBJLBT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 355.46, ALogP 2.7, HBA 5, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): C=C1C[C@@H](/C=C/C(C)=C/C(=O)O)[C@@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)C1
InChIKey: QBAULHNXDNFOSH-ZUAYEZCDSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to retinoic acid receptor RAR alpha
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.56, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: BGZKIXYCRZWYDF-MRXNPFEDSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 402.93, ALogP 4.62, HBA 7, HBD 3, PSA 87.89, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: QXZGBUJJYSLZLT-FDISYFBBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Ability to bind to human cloned B2 receptor in competition binding experiments with [3H]- bradykinin
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1060.23
Compound (SMILES): CC(/C=C/[C@@]1(C)CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: FJIBZFRLRGXSSC-HOBAOKGYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR beta
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 380.57, ALogP 6.9, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@]1(C)CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: FJIBZFRLRGXSSC-HYMPPABESA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to retinoic acid receptor RAR alpha
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.57, ALogP 6.9, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@]12CCC[C@@]1(c1ccc3c(c1)C(C)(C)CCC3(C)C)C2)=C\C(=O)O
InChIKey: WYLRCUSVWGFVQB-FCYKCFNLSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR gamma
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.56, ALogP 6.43, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(-n3cnc4cc(C#N)ccc43)cc12
InChIKey: KVKYGVOAHGNAKZ-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60484
Assay: Compound was tested for the inhibition of forskolin-stimulated adenylate cyclase at 5-hydroxytryptamine 1D receptor in guinea pig substantia nigra
Measurement: EC50 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 355.45, ALogP 4.02, HBA 4, HBD 1, PSA 60.64, QED 0.6
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: MTWKPLOOPDPZCJ-SFHVURJKSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: Inhibitory activity against rat heart mitochondrial carnitine palmitoyltransferase 1b using [14C]palmitoyl-CoA as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.61, ALogP 2.04, HBA 4, HBD 1, PSA 86.3, QED 0.3
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12
InChIKey: JWUBBDSIWDLEOM-DTOXIADCSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expression after 48 hrs by q-PCR analysis
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 400.65, ALogP 6.73, HBA 2, HBD 2, PSA 40.46, QED 0.52