lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: FWSGJSPLQMXYQA-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.33, ALogP 4.78, HBA 4, HBD 3, PSA 98.18, QED 0.38
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1
InChIKey: IUVSEUFHPNITEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 405.47, ALogP 3.98, HBA 5, HBD 0, PSA 37.83, QED 0.66
Compound (SMILES): Fc1ccc(-c2cncc(CNC[C@H]3CCc4ccccc4O3)c2)cc1
InChIKey: HKFMQJUJWSFOLY-OAQYLSRUSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopaminergic D4 receptor
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 348.42, ALogP 4.37, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)c2o1
InChIKey: CYGODHVAJQTCBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor at high affinity state expressed in HEK293 cells
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 385.47, ALogP 4.11, HBA 4, HBD 1, PSA 52.48, QED 0.57
Compound (SMILES): O=C(O)C[C@H]1CCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(F)cc21
InChIKey: XSQAICBCYIFUQS-GFCCVEGCSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity to human IP receptor expressed in HEK293 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.71, ALogP 5.75, HBA 2, HBD 1, PSA 42.23, QED 0.57
Compound (SMILES): CC(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: YYAWOSLKARYYMV-CQSZACIVSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity to human IP receptor expressed in HEK293 cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.85, ALogP 5.19, HBA 3, HBD 1, PSA 59.3, QED 0.6
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: NXFFJDQHYLNEJK-CYBMUJFWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.9, ALogP 4.39, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CCCC2C[C@@H](C(N)=O)C3)CC1COc1ccc(C#N)cn1
InChIKey: FPMIUFVSNVJQNM-ZIOKKRPGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 410.52, ALogP 2.5, HBA 5, HBD 1, PSA 109.31, QED 0.8
Compound (SMILES): N#Cc1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1
InChIKey: FFTNCZSASXDDKK-FPOVZHCZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 376.5, ALogP 4.07, HBA 3, HBD 3, PSA 76.95, QED 0.64
Compound (SMILES): O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O
InChIKey: OUQVKRKGTAUJQA-UHFFFAOYSA-N
Target: Prolyl 4-hydroxylase (SINGLE PROTEIN), Paramecium bursaria Chlorella virus 1
UniProt: Q84406
Assay: Inhibition of N-terminal His6-tagged recombinant Paramecium bursaria chlorella virus 1 CPH expressed in Escherichia coli Rosetta 2 (DE3) cells pre-incubated for 5 mins before 2OG as substrate and Fe2 as co-factor addition in presence of L-ascorbate and measured after 5 mins MALDI TOF MS analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 280.67, ALogP 1.41, HBA 4, HBD 3, PSA 99.52, QED 0.74
Compound (SMILES): Cc1ccc(OCc2c(Cl)cccc2Cl)c(/C=C/Cc2ccccc2/C=C/C(=O)O)c1
InChIKey: LBTRYVIKJMHFJT-HCDPAPFBSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 453.37, ALogP 7.23, HBA 2, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1
InChIKey: VDVWBLTUVKUGOI-NBVRZTHBSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 642.57, ALogP 7.3, HBA 5, HBD 1, PSA 81.7, QED 0.16
Compound (SMILES): O=C(/C=C/c1ccccc1Cc1ccc2ccccc2c1)NS(=O)(=O)c1cccs1
InChIKey: MOOPBYUCHZCDPA-BUHFOSPRSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 433.55, ALogP 5.01, HBA 4, HBD 1, PSA 63.24, QED 0.43
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: ODTKFNUPVBULRJ-NTCAYCPXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 536.45, ALogP 5.72, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1
InChIKey: PVEDRJQMQCUOOM-FYWRMAATSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 394.47, ALogP 6.11, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): COc1cc(/C=C\c2ccc(OC)cc2OC)cc(OC)c1
InChIKey: JDBCWSHYEQUBLW-WAYWQWQTSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): CN1CCC[C@H]1[C@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-NKWVEPMBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(/C=C/Cc2ccccc2/C=C/C(=O)O)c1
InChIKey: PYQSTIYOJQKQEZ-YUFDWGCQSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 384.48, ALogP 5.93, HBA 2, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(C/C=C/c2ccccc2/C=C/C(=O)O)c1
InChIKey: LREWFVYIDKQTCI-FLPZBXERSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 384.48, ALogP 5.93, HBA 2, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: YJSFAHMGDRBZGH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 453.59, ALogP 5.84, HBA 6, HBD 1, PSA 63.17, QED 0.38
Compound (SMILES): CC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cc3c(cc1O)OC(C)(C)C=C3)O2
InChIKey: XPMCEWWRVJLSLM-NRFANRHFSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2 expressed in Hi5 cells
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 422.48, ALogP 5.2, HBA 6, HBD 3, PSA 96.22, QED 0.59
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/JAK2/TYK2 in human PBMC expressing CD14 assessed as inhibition of IL-6-stimulated STAT3 phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1
InChIKey: PKGPGSWPKRHPKB-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor VIIa
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 533.55, ALogP 4.92, HBA 5, HBD 1, PSA 84.46, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CSC(=O)[C@]1([C@@H](O)C(C)C)NC(=O)[C@H](C)[C@@H]1O)C(=O)O
InChIKey: DAQAKHDKYAWHCG-RWTHQLGUSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 20S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 376.43, ALogP -1.28, HBA 7, HBD 5, PSA 153.03, QED 0.37
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChIKey: UREZNYTWGJKWBI-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIKey: VMEJANRODATDOF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.35, ALogP 3.63, HBA 7, HBD 1, PSA 83.45, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RITKWYDZSSQNJI-INXYWQKQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Displacement of radioligand from rat KISS1R transfected in CHO cells
Measurement: Ki = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 1302.46
Compound (SMILES): COC(=O)N(NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: JLSTVOPSMZBZSR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 427.46, ALogP 4.83, HBA 5, HBD 1, PSA 80.76, QED 0.47
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: IRSFLDGTOHBADP-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 294.39, ALogP 4.31, HBA 4, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): O=c1[nH]cc(F)c(=O)[nH]1
InChIKey: GHASVSINZRGABV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 130.08, ALogP -0.8, HBA 2, HBD 2, PSA 65.72, QED 0.48
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: HMNYAPVDRLKBJH-STQMWFEESA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of Glyoxalase-1 (unknown origin) using GSH and MGO as substrates preincubated with substrates for 6 mins followed by enzyme addition by spectrophotometric method
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 476.35, ALogP 0.56, HBA 6, HBD 5, PSA 158.82, QED 0.29
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: CKZHFOKQZRZCPF-ROUUACIJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 413.47, ALogP 2.04, HBA 5, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
InChIKey: HHKGVQGXRGQBBA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 598.61, ALogP 5.57, HBA 9, HBD 2, PSA 108.4, QED 0.21
Compound (SMILES): CN(C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
InChIKey: GMVQPWCWWLPOQT-FQEVSTJZSA-N
Target: Tyrosine-protein kinase Fes/Fps (SINGLE PROTEIN), Homo sapiens
UniProt: P07332
Assay: Inhibition of Fes
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 526.54, ALogP 4.4, HBA 6, HBD 2, PSA 87.38, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: ILUPZUOBHCUBKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist potency at mouse PPARgamma
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.49, ALogP 5.31, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4C(F)(F)F)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: UHIJFHPHVXEEAI-GDLZYMKVSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged mouse wild type MCL1 expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 770.9, ALogP 6.58, HBA 10, HBD 2, PSA 128.13, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: HPLNQCPCUACXLM-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of wild type mBimBH3 from human Bcl-2 by solution competition assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: KBZOIRJILGZLEJ-LGYYRGKSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human vasopressin V1a receptor expressed in COS7 cells by fluorescent binding assay using 96-well plate membranes
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 1084.25
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: NFLWUMRGJYTJIN-PNIOQBSNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1069.24
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: FWSGJSPLQMXYQA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: Ki = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 456.33, ALogP 4.78, HBA 4, HBD 3, PSA 98.18, QED 0.38
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1
InChIKey: IUVSEUFHPNITEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 405.47, ALogP 3.98, HBA 5, HBD 0, PSA 37.83, QED 0.66
Compound (SMILES): Fc1ccc(-c2cncc(CNC[C@H]3CCc4ccccc4O3)c2)cc1
InChIKey: HKFMQJUJWSFOLY-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 348.42, ALogP 4.37, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)c2o1
InChIKey: CYGODHVAJQTCBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]nemonapride from dopamine D2L receptor (unknown origin) expressed in African green monkey COS7 cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 385.47, ALogP 4.11, HBA 4, HBD 1, PSA 52.48, QED 0.57
Compound (SMILES): O=C(O)C[C@H]1CCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(F)cc21
InChIKey: XSQAICBCYIFUQS-GFCCVEGCSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Activity at human DP receptor in washed platelets assessed as inhibition of PGD2-induced cAMP accumulation
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 436.71, ALogP 5.75, HBA 2, HBD 1, PSA 42.23, QED 0.57
Compound (SMILES): CC(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: YYAWOSLKARYYMV-CQSZACIVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Activity at human DP receptor in washed platelets assessed as inhibition of PGD2-induced cAMP accumulation
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 399.85, ALogP 5.19, HBA 3, HBD 1, PSA 59.3, QED 0.6
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: NXFFJDQHYLNEJK-CYBMUJFWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.9, ALogP 4.39, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CCCC2C[C@@H](C(N)=O)C3)CC1COc1ccc(C#N)cn1
InChIKey: FPMIUFVSNVJQNM-ZIOKKRPGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 410.52, ALogP 2.5, HBA 5, HBD 1, PSA 109.31, QED 0.8
Compound (SMILES): N#Cc1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1
InChIKey: FFTNCZSASXDDKK-FPOVZHCZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 376.5, ALogP 4.07, HBA 3, HBD 3, PSA 76.95, QED 0.64
Compound (SMILES): O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O
InChIKey: OUQVKRKGTAUJQA-UHFFFAOYSA-N
Target: Prolyl 4-hydroxylase (SINGLE PROTEIN), Paramecium bursaria Chlorella virus 1
UniProt: Q84406
Assay: Inhibition of N-terminal His6-tagged recombinant Paramecium bursaria chlorella virus 1 CPH expressed in Escherichia coli Rosetta 2 (DE3) cells pre-incubated for 5 mins before 2OG as substrate and Fe2 as co-factor addition in presence of L-ascorbate and measured after 5 mins MALDI TOF MS analysis
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 280.67, ALogP 1.41, HBA 4, HBD 3, PSA 99.52, QED 0.74
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1
InChIKey: VDVWBLTUVKUGOI-NBVRZTHBSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor in presence of HSA
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 642.57, ALogP 7.3, HBA 5, HBD 1, PSA 81.7, QED 0.16
Compound (SMILES): O=C(/C=C/c1ccccc1Cc1ccc2ccccc2c1)NS(=O)(=O)c1cccs1
InChIKey: MOOPBYUCHZCDPA-BUHFOSPRSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding affinity to FP receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 433.55, ALogP 5.01, HBA 4, HBD 1, PSA 63.24, QED 0.43
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: ODTKFNUPVBULRJ-NTCAYCPXSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding affinity to FP receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 536.45, ALogP 5.72, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1
InChIKey: PVEDRJQMQCUOOM-FYWRMAATSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor in presence of HSA
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 394.47, ALogP 6.11, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): COc1cc(/C=C\c2ccc(OC)cc2OC)cc(OC)c1
InChIKey: JDBCWSHYEQUBLW-WAYWQWQTSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: YJSFAHMGDRBZGH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 453.59, ALogP 5.84, HBA 6, HBD 1, PSA 63.17, QED 0.38
Compound (SMILES): CC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cc3c(cc1O)OC(C)(C)C=C3)O2
InChIKey: XPMCEWWRVJLSLM-NRFANRHFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Inhibition at monoamine oxidase in mouse brain
Measurement: IC50 = 89700 nM (pChEMBL 4.050000190734863)
Descriptors: MW 422.48, ALogP 5.2, HBA 6, HBD 3, PSA 96.22, QED 0.59
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/JAK2/TYK2 in human PBMC expressing CD3 assessed as inhibition of IL-6-stimulated STAT3 phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1
InChIKey: PKGPGSWPKRHPKB-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to human plasmin
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 533.55, ALogP 4.92, HBA 5, HBD 1, PSA 84.46, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CSC(=O)[C@]1([C@@H](O)C(C)C)NC(=O)[C@H](C)[C@@H]1O)C(=O)O
InChIKey: DAQAKHDKYAWHCG-RWTHQLGUSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Boc-LRR-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 376.43, ALogP -1.28, HBA 7, HBD 5, PSA 153.03, QED 0.37
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChIKey: UREZNYTWGJKWBI-UHFFFAOYSA-M
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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIKey: VMEJANRODATDOF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.35, ALogP 3.63, HBA 7, HBD 1, PSA 83.45, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RITKWYDZSSQNJI-INXYWQKQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R expressed in CHO cells assessed as increase in calcium mobilization measured at 2 secs interval for 2 mins by fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 1302.46
Compound (SMILES): COC(=O)N(NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: JLSTVOPSMZBZSR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP 4.83, HBA 5, HBD 1, PSA 80.76, QED 0.47
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: IRSFLDGTOHBADP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.39, ALogP 4.31, HBA 4, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): O=c1[nH]cc(F)c(=O)[nH]1
InChIKey: GHASVSINZRGABV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 130.08, ALogP -0.8, HBA 2, HBD 2, PSA 65.72, QED 0.48
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: HMNYAPVDRLKBJH-STQMWFEESA-N
Target: Glyoxalase I (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P50107
Assay: Inhibition of yeast glyoxalase 1
Measurement: Ki = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 476.35, ALogP 0.56, HBA 6, HBD 5, PSA 158.82, QED 0.29
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: CKZHFOKQZRZCPF-ROUUACIJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 413.47, ALogP 2.04, HBA 5, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
InChIKey: HHKGVQGXRGQBBA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: inhibition of Src
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 598.61, ALogP 5.57, HBA 9, HBD 2, PSA 108.4, QED 0.21
Compound (SMILES): CN(C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
InChIKey: GMVQPWCWWLPOQT-FQEVSTJZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of Jak1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 526.54, ALogP 4.4, HBA 6, HBD 2, PSA 87.38, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: ILUPZUOBHCUBKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.49, ALogP 5.31, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4C(F)(F)F)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: UHIJFHPHVXEEAI-GDLZYMKVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 L130G mutant expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 770.9, ALogP 6.58, HBA 10, HBD 2, PSA 128.13, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: HPLNQCPCUACXLM-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of biotinylated Bim-BH3 from GST-tagged Bcl-Xl by AlphaScreen competitive assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: KBZOIRJILGZLEJ-LGYYRGKSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human vasopressin V1a receptor expressed in COS7 cells by fluorescent binding assay using 96-well plate cells
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 1084.25
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: NFLWUMRGJYTJIN-PNIOQBSNSA-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 1069.24
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1
InChIKey: IUVSEUFHPNITEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B receptor expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 405.47, ALogP 3.98, HBA 5, HBD 0, PSA 37.83, QED 0.66
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)c2o1
InChIKey: CYGODHVAJQTCBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 385.47, ALogP 4.11, HBA 4, HBD 1, PSA 52.48, QED 0.57
Compound (SMILES): O=C(O)C[C@H]1CCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(F)cc21
InChIKey: XSQAICBCYIFUQS-GFCCVEGCSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Activity at human DP receptor in platelet rich plasma assessed as inhibition of PGD2-induced cAMP accumulation
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 436.71, ALogP 5.75, HBA 2, HBD 1, PSA 42.23, QED 0.57
Compound (SMILES): CC(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: YYAWOSLKARYYMV-CQSZACIVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Activity at human DP receptor in platelet rich plasma assessed as inhibition of PGD2-induced cAMP accumulation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 399.85, ALogP 5.19, HBA 3, HBD 1, PSA 59.3, QED 0.6
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: NXFFJDQHYLNEJK-CYBMUJFWSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.9, ALogP 4.39, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CCCC2C[C@@H](C(N)=O)C3)CC1COc1ccc(C#N)cn1
InChIKey: FPMIUFVSNVJQNM-ZIOKKRPGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.52, ALogP 2.5, HBA 5, HBD 1, PSA 109.31, QED 0.8
Compound (SMILES): O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O
InChIKey: OUQVKRKGTAUJQA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 280.67, ALogP 1.41, HBA 4, HBD 3, PSA 99.52, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccccc1Cc1ccc2ccccc2c1)NS(=O)(=O)c1cccs1
InChIKey: MOOPBYUCHZCDPA-BUHFOSPRSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 433.55, ALogP 5.01, HBA 4, HBD 1, PSA 63.24, QED 0.43
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: ODTKFNUPVBULRJ-NTCAYCPXSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 536.45, ALogP 5.72, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): COc1cc(/C=C\c2ccc(OC)cc2OC)cc(OC)c1
InChIKey: JDBCWSHYEQUBLW-WAYWQWQTSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: YJSFAHMGDRBZGH-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 453.59, ALogP 5.84, HBA 6, HBD 1, PSA 63.17, QED 0.38
Compound (SMILES): CC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cc3c(cc1O)OC(C)(C)C=C3)O2
InChIKey: XPMCEWWRVJLSLM-NRFANRHFSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase pre-incubated for 15 mins before p-nitrophenylbutyrate substrate addition by microplate reader based method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 422.48, ALogP 5.2, HBA 6, HBD 3, PSA 96.22, QED 0.59
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of IFN-gamma-stimulated STAT1 phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1
InChIKey: PKGPGSWPKRHPKB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 533.55, ALogP 4.92, HBA 5, HBD 1, PSA 84.46, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CSC(=O)[C@]1([C@@H](O)C(C)C)NC(=O)[C@H](C)[C@@H]1O)C(=O)O
InChIKey: DAQAKHDKYAWHCG-RWTHQLGUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 376.43, ALogP -1.28, HBA 7, HBD 5, PSA 153.03, QED 0.37
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChIKey: UREZNYTWGJKWBI-UHFFFAOYSA-M
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIKey: VMEJANRODATDOF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.35, ALogP 3.63, HBA 7, HBD 1, PSA 83.45, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RITKWYDZSSQNJI-INXYWQKQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1302.46
Compound (SMILES): COC(=O)N(NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: JLSTVOPSMZBZSR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP 4.83, HBA 5, HBD 1, PSA 80.76, QED 0.47
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: IRSFLDGTOHBADP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.39, ALogP 4.31, HBA 4, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): O=c1[nH]cc(F)c(=O)[nH]1
InChIKey: GHASVSINZRGABV-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 130.08, ALogP -0.8, HBA 2, HBD 2, PSA 65.72, QED 0.48
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: CKZHFOKQZRZCPF-ROUUACIJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 413.47, ALogP 2.04, HBA 5, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
InChIKey: HHKGVQGXRGQBBA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 598.61, ALogP 5.57, HBA 9, HBD 2, PSA 108.4, QED 0.21
Compound (SMILES): CN(C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
InChIKey: GMVQPWCWWLPOQT-FQEVSTJZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 526.54, ALogP 4.4, HBA 6, HBD 2, PSA 87.38, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: ILUPZUOBHCUBKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta assessed as receptor activation by cell based assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 478.49, ALogP 5.31, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: HPLNQCPCUACXLM-PGUFJCEWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Binding affinity for GST-tagged mouse MCL1 expressed in Escherichia coli BL21 cells
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: KBZOIRJILGZLEJ-LGYYRGKSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human vasopressin V1a receptor expressed in COS7 cells by fluorescent binding assay using 384-well plate membranes
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1084.25
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: NFLWUMRGJYTJIN-PNIOQBSNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1069.24
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1
InChIKey: IUVSEUFHPNITEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 405.47, ALogP 3.98, HBA 5, HBD 0, PSA 37.83, QED 0.66
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)c2o1
InChIKey: CYGODHVAJQTCBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 385.47, ALogP 4.11, HBA 4, HBD 1, PSA 52.48, QED 0.57
Compound (SMILES): O=C(O)C[C@H]1CCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(F)cc21
InChIKey: XSQAICBCYIFUQS-GFCCVEGCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at human TP receptor in platelet rich plasma assessed as inhibition U44619-induced platelet aggregation
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 436.71, ALogP 5.75, HBA 2, HBD 1, PSA 42.23, QED 0.57
Compound (SMILES): CC(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: YYAWOSLKARYYMV-CQSZACIVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at human TP receptor in platelet rich plasma assessed as inhibition U44619-induced platelet aggregation
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 399.85, ALogP 5.19, HBA 3, HBD 1, PSA 59.3, QED 0.6
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: NXFFJDQHYLNEJK-CYBMUJFWSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards human NTSR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.9, ALogP 4.39, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O
InChIKey: OUQVKRKGTAUJQA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 280.67, ALogP 1.41, HBA 4, HBD 3, PSA 99.52, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccccc1Cc1ccc2ccccc2c1)NS(=O)(=O)c1cccs1
InChIKey: MOOPBYUCHZCDPA-BUHFOSPRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor in presence of HSA
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 433.55, ALogP 5.01, HBA 4, HBD 1, PSA 63.24, QED 0.43
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: ODTKFNUPVBULRJ-NTCAYCPXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor in presence of HSA
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 536.45, ALogP 5.72, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): COc1cc(/C=C\c2ccc(OC)cc2OC)cc(OC)c1
InChIKey: JDBCWSHYEQUBLW-WAYWQWQTSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: YJSFAHMGDRBZGH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 453.59, ALogP 5.84, HBA 6, HBD 1, PSA 63.17, QED 0.38
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human PBMC expressing CD14 assessed as inhibition of GM-CSF-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1
InChIKey: PKGPGSWPKRHPKB-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity to human tPA
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 533.55, ALogP 4.92, HBA 5, HBD 1, PSA 84.46, QED 0.38