lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H](C(=O)NC1CN(C(=O)[C@H](CC(C)C)N(C)C(=O)OCc2ccccc2)CC1=O)N(C)C(=O)OCc1ccccc1
InChIKey: JSXZJHBCLGHLND-KEKPXRHTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 622.76, ALogP 4.25, HBA 7, HBD 1, PSA 125.56, QED 0.35
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5
InChIKey: GNJCUHZOSOYIEC-GAROZEBRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-2 receptor binding affinity in rat brain by 3H [d-Ala2, (N-Me)Phe4, Gly5-ol] enkephalin displacement.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 461.47, ALogP -0.89, HBA 9, HBD 5, PSA 149.15, QED 0.36
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Sc3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)cc1
InChIKey: OLUSLTRDXUCJBO-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonistic activity against RAR alpha in transcriptional activation assay with 32 nM TTNPB
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 436.58, ALogP 7.83, HBA 2, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)cc1
InChIKey: UXOKQJFJAHWGFK-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonistic activity against RAR alpha in transcriptional activation assay with 32 nM TTNPB
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 420.51, ALogP 7.12, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1nc(O)c2c(Sc3ccncc3)cccc2n1
InChIKey: JFKBXPBXBYWOBQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 269.33, ALogP 3.19, HBA 5, HBD 1, PSA 58.9, QED 0.77
Compound (SMILES): C[C@@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: UDMCMALCRGIISA-ZCFIWIBFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against hPR in co-transfected CV-1 cell
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 268.24, ALogP 3.32, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): COc1ccc2nc(C)nc(O)c2c1Sc1ccncc1
InChIKey: IDCGBCGEKKOBFY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 299.36, ALogP 3.2, HBA 6, HBD 1, PSA 68.13, QED 0.8
Compound (SMILES): Cc1nc(O)c2c(Sc3ccncc3)c(C)ccc2n1
InChIKey: BBSFBEFZYNIEPZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 283.36, ALogP 3.5, HBA 5, HBD 1, PSA 58.9, QED 0.78
Compound (SMILES): Cc1cc2c(cc1/C(=N/O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: ZDSBRLPUWAHPHO-HIXSDJFHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 365.47, ALogP 5.27, HBA 3, HBD 2, PSA 69.89, QED 0.44
Compound (SMILES): CO/N=C(/c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: MZHLINRYBSMUHH-GFMRDNFCSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-alpha
Measurement: EC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.47, ALogP 5.13, HBA 3, HBD 1, PSA 58.89, QED 0.6
Compound (SMILES): CCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: OJDSOSFISMWFJO-XTCLZLMSSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-alpha
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 393.53, ALogP 5.83, HBA 3, HBD 1, PSA 58.89, QED 0.51
Compound (SMILES): CSc1ccc(Cc2ccccc2/C=C/C(=O)O)cc1
InChIKey: GTCWHZLORAMXKL-DHZHZOJOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonistic activity at Prostanoid EP4 receptor in human was determined
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.38, ALogP 4.1, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CN1c2cc3c(cc2[C@H]2CCCC[C@H]21)c(C(F)(F)F)cc(=O)n3C
InChIKey: MCZDFWOPLACFDA-QMTHXVAHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity against Glucocorticoid receptor in co-transfected CV-1 cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.36, ALogP 4.03, HBA 3, HBD 0, PSA 25.24, QED 0.73
Compound (SMILES): CO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: NAQPJCDULHJGLW-NJNXFGOHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 379.5, ALogP 5.44, HBA 3, HBD 1, PSA 58.89, QED 0.57
Compound (SMILES): CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)cc(Cl)nc21
InChIKey: KPVDIIPFHYNTLD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 2C19
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 439.97, ALogP 5.47, HBA 6, HBD 1, PSA 71.01, QED 0.43
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)N[C@@H]1CCCC[C@H]31
InChIKey: AECUUHUGTSTYSJ-PRHODGIISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity against Glucocorticoid receptor in co-transfected CV-1 cell
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 308.3, ALogP 4.41, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)N[C@@H]1CCCC[C@H]31
InChIKey: YXFRGFFRCABTFT-NOZJJQNGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity against Glucocorticoid receptor in co-transfected CV-1 cell
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 322.33, ALogP 4.01, HBA 3, HBD 1, PSA 34.03, QED 0.8
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: WEPBGSIAWZTEJR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): C(=NC1CCCCC1)=NC1CCCCC1
InChIKey: QOSSAOTZNIDXMA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 206.33, ALogP 3.83, HBA 2, HBD 0, PSA 24.72, QED 0.61
Compound (SMILES): C[C@H]1CC[C@H]2Nc3cc4c(cc3[C@H]2C1)c(C(F)(F)F)cc(=O)n4C
InChIKey: APDOEOQZQMSOFL-IMSIIYSGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity against Glucocorticoid receptor in co-transfected CV-1 cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.36, ALogP 4.26, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): Brc1cccc(Nc2ncnc3cnc(NCCN4CCOCC4)cc23)c1
InChIKey: BGPOQKXCTILWFE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine/glutamic acid copolymer phosphorylation by epidermal growth factor receptor prepared of human A431
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 429.32, ALogP 3.28, HBA 7, HBD 2, PSA 75.2, QED 0.62
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: BNECOBGISSOLPT-VXKWHMMOSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 405.52, ALogP 4.01, HBA 3, HBD 3, PSA 66.4, QED 0.5
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C(=N/O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: VCOHBTMCODPNLQ-FCDQGJHFSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-alpha
Measurement: EC50 = 2955 nM (pChEMBL 5.53000020980835)
Descriptors: MW 351.45, ALogP 4.96, HBA 3, HBD 2, PSA 69.89, QED 0.47
Compound (SMILES): O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)[C@H](S)Cc1ccccc1
InChIKey: BNECOBGISSOLPT-FCHUYYIVSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 405.52, ALogP 4.01, HBA 3, HBD 3, PSA 66.4, QED 0.5
Compound (SMILES): CCOC(=O)C(=O)Nc1ccccc1C#N
InChIKey: LYNISAGITOKJKO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 218.21, ALogP 1.06, HBA 4, HBD 1, PSA 79.19, QED 0.59
Compound (SMILES): Cc1cc2c(cc1/C(=N/OCC(=O)O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: UYDVNKJJPDMLSG-XTCLZLMSSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-alpha
Measurement: EC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 423.51, ALogP 4.9, HBA 4, HBD 2, PSA 96.19, QED 0.51
Compound (SMILES): CCCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: GLIFUSMUFJYVMG-ZZIIXHQDSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-alpha
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 421.58, ALogP 6.61, HBA 3, HBD 1, PSA 58.89, QED 0.31
Compound (SMILES): CCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: FCWJGEDDKBUMAI-SLEBQGDGSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-alpha
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 407.55, ALogP 6.22, HBA 3, HBD 1, PSA 58.89, QED 0.35
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C(=N/O)c3ccc(C(=O)O)cc3)c(Br)cc21
InChIKey: FBJUMKRFTWRRAE-LYBHJNIJSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-alpha
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 430.34, ALogP 5.72, HBA 3, HBD 2, PSA 69.89, QED 0.37
Compound (SMILES): Cc1cc2c(cc1/C(=N/OC(C)(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: IRYDQALSBKMVMT-WEMUOSSPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-alpha
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.58, ALogP 6.61, HBA 3, HBD 1, PSA 58.89, QED 0.45
Compound (SMILES): c1ccc2c(c1)CN1CCCC1=N2
InChIKey: WUFQLZTXIWKION-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 172.23, ALogP 2.33, HBA 2, HBD 0, PSA 15.6, QED 0.59
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: SVSIHTUAQHQOLO-BFPCAKOSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]dynorphin A from Opioid receptor kappa 1 of rat brain membranes (DAMGO/DADLE quenching of mu/delta receptor binding)
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 624.74, ALogP 2.24, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: SVSIHTUAQHQOLO-KJSFHGEKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]dynorphin A from Opioid receptor kappa 1 of rat brain membranes (DAMGO/DADLE quenching of mu/delta receptor binding)
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 624.74, ALogP 2.24, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(Cc2ccc(N)c(I)c2)c1=O
InChIKey: DKJMGIXWGPEEFF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain membrane(KD)
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 575.36, ALogP 2.66, HBA 8, HBD 3, PSA 145.23, QED 0.22
Compound (SMILES): Nc1nc(N)c2c(/C=C/c3ccccc3)cccc2n1
InChIKey: YPIDSPOROIRHIL-MDZDMXLPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 262.32, ALogP 2.96, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): Cc1nc2ccc(Br)cn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: BRKWIMBSEICBCU-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human Alpha-2C adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 438.33, ALogP 4.11, HBA 5, HBD 0, PSA 50.75, QED 0.48
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCc2ccc(N)cc2)c1=O
InChIKey: VQDCOMSLMASLMJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor of rat brain membranes without NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 463.49, ALogP 2.25, HBA 8, HBD 3, PSA 145.23, QED 0.32
Compound (SMILES): c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: YPUGLZQRXQQCSX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 5.81 nM (pChEMBL 8.239999771118164)
Descriptors: MW 266.39, ALogP 3, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Cc1ccc2nc(-c3ccccn3)[nH]c2c1
InChIKey: HFYFOFMVURXVSD-UHFFFAOYSA-N
Target: Core-binding factor subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13951
Assay: FRET Assay: We have developed effective assays to monitor the inhibition of CBFβ-SMMHC binding to the Runt domain (as well as for CBFβ binding to the Runt domain). We fused the green fluorescent protein derivative Cerulean to the N-terminus of the Runt domain and the green fluorescent protein derivative Venus to the N-terminus of CBFβ-SMMHC (as well as to CBFβ (Gorczynski, Grembecka et al. 2007)). The ratio of the emission intensities at 525 nm and 474 nm, measured after excitation at 433 nm, was used as the readout in this assay. The dynamic range for the FRET assay was determined by adding a 30-fold excess of untagged CBFβ-SMMHC (or CBFβ in the case of CBFβ Runt domain binding) to the assay and the associated change in the FRET ratio was defined as 100% inhibition.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 209.25, ALogP 2.93, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Cc1ccc2nc(N)nc(O)c2c1Sc1ccnnc1
InChIKey: OJMGRQBFCCRQMF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 285.33, ALogP 2.17, HBA 7, HBD 2, PSA 97.81, QED 0.74
Compound (SMILES): C[C@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEDWKSFZTLIHLE-GYZIEVATSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin II from opioid receptor delta 1 of rat brain membranes
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEDWKSFZTLIHLE-VYTSZGCMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin II from opioid receptor delta 1 of rat brain membranes
Measurement: Ki = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GHCQVWCTWHWODK-YTFADBMMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]dynorphin A from Opioid receptor kappa 1 of rat brain membranes (DAMGO/DADLE quenching of mu/delta receptor binding)
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)s1
InChIKey: VGAAIQMKJKFJSO-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonistic activity against RAR alpha in transcriptional activation assay with 32 nM TTNPB
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.57, ALogP 7.69, HBA 2, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): C[C@@H]1c2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1C
InChIKey: JEKLOWJNFQMNLW-NKWVEPMBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity against Glucocorticoid receptor in co-transfected CV-1 cell
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.27, ALogP 3.88, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): C[C@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: SVSIHTUAQHQOLO-CSKDIXIBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]dynorphin A from Opioid receptor kappa 1 of rat brain membranes (DAMGO/DADLE quenching of mu/delta receptor binding)
Measurement: Ki = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 624.74, ALogP 2.24, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCC(=O)N3)CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: OFNHNCAUVYOTPM-IIIOAANCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 3561.17
Compound (SMILES): COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)=O
InChIKey: CVXJAPZTZWLRBP-NDEPHWFRSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Inhibition of neurokinin B induced contraction of rat portal vein (RPV) tissue expressing Tachykinin receptor 3
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 559.76, ALogP 4.2, HBA 5, HBD 2, PSA 80.91, QED 0.37
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)N[C@H](CC1CCN(C(=N)N)CC1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: WTNNFEXMMMOYND-QTINZFDFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 623.74, ALogP -1.83, HBA 9, HBD 8, PSA 257.12, QED 0.08
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)N[C@H](CC1CCCN(C(=N)N)C1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: OVXLWDHTTVCCHN-RDPXIVEASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 623.74, ALogP -1.83, HBA 9, HBD 8, PSA 257.12, QED 0.08
Compound (SMILES): Nc1nc(N)c2c(C#Cc3ccccc3)cccc2n1
InChIKey: JJIPCQLHXJBVJW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.3, ALogP 2.19, HBA 4, HBD 2, PSA 77.82, QED 0.61
Compound (SMILES): COC(=O)c1cccc(CS(=O)(=O)N[C@H](CC2CCN(C(=N)N)CC2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1.O=C(O)C(F)(F)F
InChIKey: GMNUCMZDXBOMPI-QTINZFDFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 623.74, ALogP -1.83, HBA 9, HBD 8, PSA 257.12, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: YBILVERDTDFGJX-VJFLRZMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 505.58, ALogP -1.55, HBA 7, HBD 9, PSA 231.77, QED 0.1
Compound (SMILES): N=C(N)N1CCC(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)CC1.O=C(O)C(F)(F)F
InChIKey: XIHAPGHWBYURAQ-BXIOBRHJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 565.7, ALogP -1.62, HBA 7, HBD 8, PSA 230.82, QED 0.12
Compound (SMILES): COC(=O)N[C@H](CC1CCN(C(=N)N)CC1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: HPOUHIMQJIXTSW-WXHDBQTKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 469.55, ALogP -2.38, HBA 7, HBD 8, PSA 222.98, QED 0.15
Compound (SMILES): N=C(N)N1CCC(C(NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)CC1.O=C(O)C(F)(F)F
InChIKey: DLDWKSOIUYSVQB-UUIJYGSHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 551.67, ALogP -2.01, HBA 7, HBD 8, PSA 230.82, QED 0.12
Compound (SMILES): CC(C)(C(=O)NCCN)c1cn2c(n1)C(Cc1c[nH]c3ccccc13)N=C(Cc1ccccc1)C2
InChIKey: ZDOSUXHHEKOIDO-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibitory constant on human Somatostatin receptor type 4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.61, ALogP 3.7, HBA 5, HBD 3, PSA 101.09, QED 0.37
Compound (SMILES): Cc1nc(O)c2c(Sc3ccnc(C(F)(F)F)c3)c(C)ccc2n1
InChIKey: SZWQFMKAPRFHLL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 351.35, ALogP 4.52, HBA 5, HBD 1, PSA 58.9, QED 0.74
Compound (SMILES): COc1cc(Sc2c(C)ccc3nc(C)nc(O)c23)ccn1
InChIKey: YMZRSTNMMRKKKX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 313.38, ALogP 3.51, HBA 6, HBD 1, PSA 68.13, QED 0.8
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: MOLQZQYMXCCLHS-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonistic activity at Prostanoid EP4 receptor in human was determined
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 288.35, ALogP 4.53, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: KEHBAKKHOWNPQM-SOFGYWHQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonistic activity at Prostanoid EP4 receptor in human was determined
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 307.18, ALogP 4.68, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: CFLNLQMTERLWTF-FTGZPIMJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]PL-17 binding to mu opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 1566.93
Compound (SMILES): CC1(C)CCC[C@]2(C)c3cc4c(C(F)(F)F)cc(O)nc4cc3N[C@H]12
InChIKey: CMHJMUZTXMDMKL-SJLPKXTDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity against Glucocorticoid receptor in co-transfected CV-1 cell
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 350.38, ALogP 5.22, HBA 3, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): NCCCc1nc(-c2ccccc2)cn2cc(-c3ccccc3)nc12
InChIKey: MJZDPUZYGWOGNM-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibitory constant on human somatostatin receptor 4
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 328.42, ALogP 3.95, HBA 4, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)cc1
InChIKey: IELZYFLWRMEIIC-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonistic activity against RAR alpha in transcriptional activation assay with 32 nM TTNPB
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.54, ALogP 7.63, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): C[C@]12CCCC[C@H]1Nc1cc3nc(O)cc(C(F)(F)F)c3cc12
InChIKey: XEJSGXDGPYBWNF-GDBMZVCRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity against Glucocorticoid receptor in co-transfected CV-1 cell
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 322.33, ALogP 4.59, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): Cc1nc(O)c2c(Sc3ccnnc3)c(C)ccc2n1
InChIKey: QAWFAVXHJJBIED-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 284.34, ALogP 2.89, HBA 6, HBD 1, PSA 71.79, QED 0.78
Compound (SMILES): Cc1nc(O)c2c(Sc3cccnc3)c(C)ccc2n1
InChIKey: RCAWALPJNVXMEF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 283.36, ALogP 3.5, HBA 5, HBD 1, PSA 58.9, QED 0.78
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)s1
InChIKey: HFYASNDAIXLFTJ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonistic activity against RAR alpha in transcriptional activation assay with 32 nM TTNPB
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 426.54, ALogP 7.18, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: JYEKWXODJFQZIP-HSIOXNDMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]PL-17 binding to mu opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 1313.62
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCCN)C(=O)O)NC1=O
InChIKey: MRWXDNZOCJXRHP-KCSCKQEISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]PL-17 binding to mu opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 5.81 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1356.65
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: PGQVEJGKTHLVBA-VJFLRZMESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 525.64, ALogP -2.35, HBA 7, HBD 9, PSA 239.61, QED 0.08
Compound (SMILES): Cc1cc2c(cc1/C(=N/OCCN)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: OTHOZFHNKHDIEE-HPNDGRJYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-alpha
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 408.54, ALogP 4.77, HBA 4, HBD 2, PSA 84.91, QED 0.41
Compound (SMILES): Cc1cc2c(cc1/C(=N/OCC#N)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: HGVSFMBUAPNIPY-HPNDGRJYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-alpha
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 404.51, ALogP 5.33, HBA 4, HBD 1, PSA 82.68, QED 0.41
Compound (SMILES): Cc1cc2c(cc1/C(=N/OCC(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: YTLIDOPETXYPLT-ZZIIXHQDSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-alpha
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 421.58, ALogP 6.47, HBA 3, HBD 1, PSA 58.89, QED 0.43
Compound (SMILES): C=CCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: JSTBHIXANIUGGJ-SLEBQGDGSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-alpha
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 405.54, ALogP 6, HBA 3, HBD 1, PSA 58.89, QED 0.28
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)C1CCCC1
InChIKey: BYRRVQLSJUPHPO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.36, ALogP 3.33, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): N=C(N)N1CCCC(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1.O=C(O)C(F)(F)F
InChIKey: DGZIDJCVNWZVTD-PGBRIJKQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 565.7, ALogP -1.62, HBA 7, HBD 8, PSA 230.82, QED 0.12
Compound (SMILES): O=C(O)c1cccn2c(=O)c3ccccc3nc12
InChIKey: ILCIRAGSNQDBPD-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.22, ALogP 1.55, HBA 4, HBD 1, PSA 71.67, QED 0.65
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccccc1
InChIKey: NNBHDRDMPNNEKO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 281.34, ALogP 3.46, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc(Cl)cc1Cl
InChIKey: OGGSEFOELZZPRD-SOFGYWHQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonistic activity at Prostanoid EP4 receptor in human was determined
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 307.18, ALogP 4.68, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1
InChIKey: DWZAJFZEYZIHPO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O
InChIKey: VJJZJBUCDWKPLC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 5405 nM (pChEMBL 5.269999980926514)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): COc1ccc(OC)c(C#Cc2cccc3nc(N)nc(N)c23)c1
InChIKey: ZWXNKEWDCSTSQI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 320.35, ALogP 2.21, HBA 6, HBD 2, PSA 96.28, QED 0.7
Compound (SMILES): COc1ccc(OC)c(NCc2cccc3nc(N)nc(N)c23)c1
InChIKey: PEPWPBUTUYSCAU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding Affinity was tested on the high affinity site of Dopamine receptor D4.4
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding Affinity was tested on the high affinity site of Dopamine receptor D4.4
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CCN(CC)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: ZVLYIDBICZMRIN-FIRIVFDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 588.2, ALogP 4.27, HBA 5, HBD 2, PSA 67.92, QED 0.37
Compound (SMILES): COc1ccc(OC)c(CCc2cccc3nc(N)nc(N)c23)c1
InChIKey: KGTZKZCCRKDHPU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 324.38, ALogP 2.6, HBA 6, HBD 2, PSA 96.28, QED 0.75
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2cccc3nc(N)nc(N)c23)c1
InChIKey: NVHYXHSWQXQWAQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 339.4, ALogP 2.45, HBA 7, HBD 2, PSA 99.52, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](CCCCN)C(=O)O)NC1=O
InChIKey: HVMQYPHUUJTRGD-NQPDJVKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]PL-17 binding to mu opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 6.43 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1297.58
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)CSSC[C@H](C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: ZWMYGHUEJUXZOJ-XGUZWJOLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]PL-17 binding to mu opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1309.59
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: PMJPFGGZUXOYBP-HNXFJGINSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]PL-17 binding to mu opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 9.69 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1339.62
Compound (SMILES): COc1cc(N(C)Cc2cccc3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: RJJKDQLFIKMANF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.43, ALogP 2.46, HBA 8, HBD 2, PSA 108.75, QED 0.68
Compound (SMILES): COc1cc(NCc2cccc3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: ZHZUQOGDOGCEEG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.4, ALogP 2.43, HBA 8, HBD 3, PSA 117.54, QED 0.62
Compound (SMILES): COc1cc(CCc2cccc3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: ICUYNYUOYHOQEB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.41, ALogP 2.61, HBA 7, HBD 2, PSA 105.51, QED 0.7
Compound (SMILES): CCOC(=O)c1ccc(CCOC(=O)N[C@H](CC2CCN(C(=N)N)CC2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)cc1.O=C(O)C(F)(F)F
InChIKey: VCRIAHWGOCIOIE-QRROATJWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 631.73, ALogP -0.6, HBA 9, HBD 8, PSA 249.28, QED 0.08
Compound (SMILES): N=C(N)N1CCC(C[C@@H](NS(=O)(=O)Cc2ccccc2-n2cnnn2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)CC1.O=C(O)C(F)(F)F
InChIKey: WCNGOGKCVHFHFY-UTUPBBINSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 633.74, ALogP -2.65, HBA 11, HBD 8, PSA 274.42, QED 0.09
Compound (SMILES): N=C(N)N1CCC(C[C@@H](NS(=O)(=O)Cc2cccc(C(=O)O)c2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)CC1.O=C(O)C(F)(F)F
InChIKey: XSEFEJVXAXWARJ-BXIOBRHJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 609.71, ALogP -1.92, HBA 8, HBD 9, PSA 268.12, QED 0.1
Compound (SMILES): N=C(N)N1CCC(C[C@@H](NS(=O)(=O)Cc2ccccc2C(=O)O)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)CC1.O=C(O)C(F)(F)F
InChIKey: PFHBVENWXJZLDP-BXIOBRHJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 609.71, ALogP -1.92, HBA 8, HBD 9, PSA 268.12, QED 0.1
Compound (SMILES): CC(C)(C(=O)NC1CCCCC1)c1cn2cc(-c3csc4ccccc34)nc(CCCN)c2n1
InChIKey: QSIQDAIODXAVEF-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibitory constant on human somatostatin receptor 4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 475.66, ALogP 5.23, HBA 6, HBD 2, PSA 85.31, QED 0.38
Compound (SMILES): NCCCc1nc(-c2csc3ccccc23)cn2cc(-c3ccccc3)nc12
InChIKey: OZXAASXARKXPPD-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibitory constant on human somatostatin receptor 4
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 384.51, ALogP 5.17, HBA 5, HBD 1, PSA 56.21, QED 0.45
Compound (SMILES): N=C(N)N1CCCC(C[C@@H](NS(=O)(=O)Cc2ccccc2C(=O)O)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1.O=C(O)C(F)(F)F
InChIKey: YKDYVYUTSTUJHL-KTPFQJOXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 609.71, ALogP -1.92, HBA 8, HBD 9, PSA 268.12, QED 0.1
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: HCAKSCQUNWRYRV-GCOXHJDASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]PL-17 binding to mu opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 4.26 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1356.65
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC[C@H](C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: HQFJNDAJGQZSOD-OPIHQTCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]PL-17 binding to mu opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 1353.65
Compound (SMILES): CC(C)(C(=O)NCCc1c[nH]c2ccccc12)c1cn2cc(-c3csc4ccccc34)nc(CCCN)c2n1
InChIKey: VHGLCYBZRVEKLC-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibitory constant on human somatostatin receptor 4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 536.71, ALogP 5.62, HBA 6, HBD 3, PSA 101.1, QED 0.22
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2ccccn2)cs1
InChIKey: SDGJJDKFCDDMKK-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 296.36, ALogP 3.85, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3c[nH]c4cccc2c34)cc1)c1ccccc1-c1ccccc1
InChIKey: OIOWQZHYLNNEAS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity towards V2 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.56, ALogP 6.68, HBA 2, HBD 2, PSA 65.2, QED 0.31
Compound (SMILES): CCCCNC(=O)C(C)(C)c1cn2cc(-c3csc4ccccc34)nc(CCCN)c2n1
InChIKey: OJXJSFDGWYHZTK-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibitory constant on human somatostatin receptor 4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 449.62, ALogP 4.7, HBA 6, HBD 2, PSA 85.31, QED 0.36
Compound (SMILES): Cc1nc(O)c2c(Sc3ccc(S(=O)(=O)c4ccccc4)cc3)c(C)ccc2n1
InChIKey: KYXGMQCZCITEBX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 422.53, ALogP 4.94, HBA 6, HBD 1, PSA 80.15, QED 0.5