lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(Cl)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: ODCHEZKQADNMGG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 469.42, ALogP 6.35, HBA 6, HBD 1, PSA 72.31, QED 0.41
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(c5ccccc5)CC4)cc3)cc21
InChIKey: PGXQZXDDBGEOCI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 500.6, ALogP 3.89, HBA 6, HBD 1, PSA 89.33, QED 0.42
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(C(F)(F)F)c(F)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: WFAIISYMDNEHFI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 486.51, ALogP 6.21, HBA 6, HBD 1, PSA 72.31, QED 0.32
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(OC(F)(F)F)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: VNWJWKPLAODHNH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 518.97, ALogP 6.6, HBA 7, HBD 1, PSA 81.54, QED 0.34
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccc(F)cc5)CC4)cc3)cc21
InChIKey: SLHFRTFEGMLRBP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in Sprague-Dawley rat aorta smooth muscle
Measurement: Kd = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 519.58, ALogP 2.97, HBA 7, HBD 1, PSA 92.57, QED 0.41
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](O[C@@H]2C(OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: NDALWPGSYWZHIV-JDNXBAEKSA-F
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human platelet heparanase by uncompetitive binding assay
Measurement: Ki = 68300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 982.81, ALogP -6.78, HBA 27, HBD 8, PSA 536.49, QED 0.05
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: LFSSHPZPGDYFIC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 564.09, ALogP 4.36, HBA 7, HBD 1, PSA 92.57, QED 0.33
Compound (SMILES): Nc1ncc([N+](=O)[O-])s1
InChIKey: MIHADVKEHAFNPG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 145.14, ALogP 0.63, HBA 5, HBD 1, PSA 82.05, QED 0.46
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(Cl)c(Cl)c3)ns2)ccc1OC1(C(=O)O)CCCC1
InChIKey: WPEUTERXVLVBJD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 495.45, ALogP 6.89, HBA 6, HBD 1, PSA 72.31, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIKey: ZVTDLPBHTSMEJZ-JSZLBQEHSA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Binding affinity to Hepatitis C virus genotype 1a NS4B assessed as inhibition constant
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 731.84, ALogP 3.14, HBA 9, HBD 3, PSA 180.52, QED 0.38
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)cc21
InChIKey: PJWUUDRQACIYIH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 569.58, ALogP 3.85, HBA 7, HBD 1, PSA 92.57, QED 0.37
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChIKey: LMEKQMALGUDUQG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.27, ALogP 1.15, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): CC(Oc1ccc(SCc2nc(-c3ccc(C(F)(F)F)cc3)ns2)cc1)C(=O)O
InChIKey: BVPASOJHNPNCCC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 440.47, ALogP 5.37, HBA 6, HBD 1, PSA 72.31, QED 0.5
Compound (SMILES): N=C(NO)NCCC[C@H](N)C(=O)O
InChIKey: FQWRAVYMZULPNK-BYPYZUCNSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 190.2, ALogP -1.32, HBA 4, HBD 6, PSA 131.46, QED 0.14
Compound (SMILES): Cc1ccc(-c2nsc(COc3ccc(OC(C)(C)C(=O)O)c(C)c3)n2)cc1C
InChIKey: WBEUFVNHMSNWDT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 412.51, ALogP 4.95, HBA 6, HBD 1, PSA 81.54, QED 0.59
Compound (SMILES): Cc1ccc(-c2nsc(COc3ccc(OC(C)(C)C(=O)O)c(C)c3)n2)cc1Cl
InChIKey: UXEPVZPDCHIGDL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 432.93, ALogP 5.3, HBA 6, HBD 1, PSA 81.54, QED 0.55
Compound (SMILES): CCCN1CCC[C@@H]2Cc3c(ccc(O)c3O)C[C@H]21
InChIKey: HZPDHOOVQQYBJP-TZMCWYRMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Dopamine D1 Receptor Agonism: Dopamine D1 receptor agonism was measured using a HTRF cAMP from CisBio using the protocol developed by HD Biosciences (China). Briefly, the assay is a homogeneous time resolved-fluorescence resonance energy transfer (HTRF) assay that measures production of cAMP by cells in a competitive immunoassay between native cAMP produced by cells and cAMP-labeled with XL-665. A cryptate-labeled anti-cAMP antibody visualizes the tracer. The assay was performed in accordance with instructions from manufacturer.Test compounds were added to wells of microplates (384 format). HEK-293 cells expressing the human D1 receptor were plated at 1000 cells/well and incubated 30 min at room temperature. cAMP-d2 tracer was added to wells and followed by addition of Anti-cAMP antibody-cryptate preparation and incubated for 1 h at room temperature in dark. HTRF cAMP was measured by excitation of the donor with 337 nm laser (the TRF light unit) and subsequent (delay time 100 microseconds) measurement of cryptate and d2 emission at 615 nm and 665 nm over a time window of 200 microseconds with a 2000 microseconds time window between repeats/100 flashes). HRTF measurements were performed on an Envision microplate reader (PerkinElmer). The HTRF signal was calculated as the emission-ratio at 665 nm over 615 nm. The HTRF ratio readout for test compounds was normalized to 0% and 100% stimulation using control wells with DMSO-solvent or 30 uM dopamine. Test compound potency (EC50) was estimated by nonlinear regression using the sigmoidal dose-response (variable slope) using Xlfit 4 (IDBS, Guildford, Surrey, UK, model 205).y=(A+((B−A)/(1+((C/x){circumflex over ( )}D))))where y is the normalized HTRF ratio measurement for a given concentration of test compound, x is the concentration of test compound, A is the estimated efficacy at infinite compound dilution, and B is the maximal efficacy. C is the EC50 value and D is the Hill slope coefficient. EC50 estimates were obtained from an independent experiment and the logarithmic average was calculated.
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 261.36, ALogP 2.69, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC(C)(C)C(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: RCNXLDXCCDAYCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in Sprague-Dawley rat aorta smooth muscle
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 557.7, ALogP 4.48, HBA 7, HBD 1, PSA 92.57, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CAGLGYNQQSIUGX-SDBHATRESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity determined by displacement of specific binding of [125I]N-(4-amino-3-iodophenethyl)-adenosine in membranes of CHO cells stably transfected with the rat adenosine A3 receptor
Measurement: Ki = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 347.33, ALogP -0.36, HBA 10, HBD 4, PSA 138.69, QED 0.49
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(F)(F)F)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: MJILFCJFAXMPDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 502.9, ALogP 5.89, HBA 7, HBD 1, PSA 90.77, QED 0.41
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(Cl)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: MXHMPCCXYYUBRL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 453.35, ALogP 5.64, HBA 6, HBD 1, PSA 81.54, QED 0.5
Compound (SMILES): C[C@H](NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: UMGQVUWXNOJOSJ-DGGAMASNSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.34, ALogP 2.88, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): COc1cc(OCC(=O)N2CCc3ccccc3C2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIKey: JQQMPNPMWAEDPY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 474.52, ALogP 2.2, HBA 7, HBD 1, PSA 98.56, QED 0.48
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc5c(c4)OCO5)nn3C)nc2n(CCC)c1=O
InChIKey: DBWQRFKXNBVPGA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 509.52, ALogP 1.85, HBA 11, HBD 2, PSA 147.29, QED 0.35
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OC(C)(C)C(=O)N4CCN(c5nc6cc(Cl)ccc6s5)CC4)cc3)cc2n(C)c1=O
InChIKey: HDLYYESDVJLDCB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 593.11, ALogP 4, HBA 9, HBD 1, PSA 105.46, QED 0.33
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cc(Cl)cc(Cl)c4)CC3)nc21
InChIKey: MJPZHDIECTWQAK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Noncompetitive inhibition of autotaxin-mediated pNP-TMP hydrolysis by Michaelis-Menten analysis for enzyme-substrate complex
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 507.4, ALogP 3.34, HBA 7, HBD 2, PSA 103.59, QED 0.51
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Cc4ccc(OC)c(OC)c4)nn3C)nc2n(CCC)c1=O
InChIKey: CHXXPRACCKMCBL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 509.57, ALogP 2.31, HBA 10, HBD 2, PSA 138.06, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)NC(=O)C2CCCC2)cc1
InChIKey: QVBUVVUISQWGIL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.41, ALogP 2.87, HBA 4, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): CCOc1ccc(NC(=S)NC(=O)C2CCCC2)cc1
InChIKey: RZSLYEWQZZBSOE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 292.4, ALogP 3.09, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCC1CCCc3c(OC)cccc31)CC2
InChIKey: HHPVCRYYLOFYGE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by scintillation counting analysis
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.54, ALogP 4.97, HBA 4, HBD 0, PSA 30.93, QED 0.66
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: FUGZYLOFWXVFQU-OKDJAKQTSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant full length IGF1R
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 460.59, ALogP 5.39, HBA 6, HBD 1, PSA 72.34, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)C(c3ccc4c(c3)OCO4)C2)cc1
InChIKey: OSMAHQXNBUFMMA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.5, ALogP 1.9, HBA 7, HBD 1, PSA 114.37, QED 0.76
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(C)c1=O
InChIKey: YFOHBZPJQXLDMO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 473.53, ALogP 1.96, HBA 7, HBD 1, PSA 92.57, QED 0.48
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1cccc(Cl)c1
InChIKey: UDEPBQKCNHEJQR-ZROIWOOFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 catalytic domain (unknown origin) assessed as reduction in hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured for 3 mins after substrate addition by fluorescence assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 371.87, ALogP 4.84, HBA 5, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccc(Cl)cc1
InChIKey: PUFLXTPEEIWEIM-ZROIWOOFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 catalytic domain (unknown origin) assessed as reduction in hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured for 3 mins after substrate addition by fluorescence assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 371.87, ALogP 4.84, HBA 5, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccc([N+](=O)[O-])cc1
InChIKey: PLFJMTKUJWPCGG-ZROIWOOFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 catalytic domain (unknown origin) assessed as reduction in hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured for 3 mins after substrate addition by fluorescence assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 382.43, ALogP 4.1, HBA 7, HBD 1, PSA 97.49, QED 0.42
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccccc1Cl
InChIKey: WFCYAEPJWPWCIM-ZROIWOOFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 catalytic domain (unknown origin) assessed as reduction in hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured for 3 mins after substrate addition by fluorescence assay
Measurement: IC50 = 89430 nM (pChEMBL 4.050000190734863)
Descriptors: MW 371.87, ALogP 4.84, HBA 5, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: OOLLAFOLCSJHRE-ZHAKMVSLSA-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 = 9290.1 nM (pChEMBL 5.03000020980835)
Descriptors: MW 475.63, ALogP 5.54, HBA 5, HBD 0, PSA 63.68, QED 0.53
Compound (SMILES): CCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: WRMHTOUCTOHPIY-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 303.23, ALogP 1.23, HBA 3, HBD 5, PSA 127.09, QED 0.3
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1cccc([N+](=O)[O-])c1
InChIKey: JWLRMBKRMUREIB-ZROIWOOFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 catalytic domain (unknown origin) assessed as reduction in hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured for 3 mins after substrate addition by fluorescence assay
Measurement: IC50 = 55880 nM (pChEMBL 4.25)
Descriptors: MW 382.43, ALogP 4.1, HBA 7, HBD 1, PSA 97.49, QED 0.42
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccccc1[N+](=O)[O-]
InChIKey: JYMZMJPXMAFCPA-ZROIWOOFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 catalytic domain (unknown origin) assessed as reduction in hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured for 3 mins after substrate addition by fluorescence assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 382.43, ALogP 4.1, HBA 7, HBD 1, PSA 97.49, QED 0.42
Compound (SMILES): Cc1ccc(Nc2c(C)cccc2Cl)c(CC(=O)O)c1
InChIKey: WSKJPVJRMSBMPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 for 20 mins pre-incubated before addition of [1-14C]arachidonic acid
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 289.76, ALogP 4.33, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): O=P(O)(O)C(CNN1CCCCC1)P(=O)(O)O
InChIKey: SXFOXGBHYDVQGY-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 288.18, ALogP -0.34, HBA 4, HBD 5, PSA 130.33, QED 0.43
Compound (SMILES): Cc1ccc(Nc2c(Cl)cc(Cl)cc2Cl)c(CC(=O)O)c1
InChIKey: UZKUKYXDPJBSFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 for 17 mins pre-incubated before addition of [1-14C]arachidonic acid
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 344.62, ALogP 5.33, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): CC(C)CNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: DBYTXQQWCVBPQR-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 261.15, ALogP -0.09, HBA 3, HBD 5, PSA 127.09, QED 0.42
Compound (SMILES): O=P(O)(O)C(CNN1CCCC1)P(=O)(O)O
InChIKey: JVRKRFPWDJALRO-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 274.15, ALogP -0.73, HBA 4, HBD 5, PSA 130.33, QED 0.41
Compound (SMILES): Cc1ccc(N2CCN(C(=O)C(C)Oc3ccc(-c4cc5c([nH]4)c(=O)n(C)c(=O)n5C)cc3)CC2)cc1
InChIKey: IUMNNJUDXBYJQN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.59, ALogP 2.66, HBA 7, HBD 1, PSA 92.57, QED 0.45
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)cc2n(C)c1=O
InChIKey: KYHLKVDUCVJGPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 507.98, ALogP 2.61, HBA 7, HBD 1, PSA 92.57, QED 0.45
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3nsc4ccccc34)NC2=O)ccc1O
InChIKey: MVMPYCDFQNONAY-DHDCSXOGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 catalytic domain (unknown origin) assessed as reduction in hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured for 3 mins after substrate addition by fluorescence assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 383.45, ALogP 3.9, HBA 7, HBD 2, PSA 83.81, QED 0.67
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c12
InChIKey: LFQVOSHWRZTZHW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF-1 receptor in presence of ATP by ELISA analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 391.48, ALogP 5.46, HBA 5, HBD 1, PSA 69.1, QED 0.44
Compound (SMILES): CC(C)NCC(P(=O)(O)O)P(=O)(O)O
InChIKey: XUKNZUJYUAFJQJ-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 247.12, ALogP -0.33, HBA 3, HBD 5, PSA 127.09, QED 0.42
Compound (SMILES): CCC(C)NCC(P(=O)(O)O)P(=O)(O)O
InChIKey: BDBDLQIJTHDVGZ-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 261.15, ALogP 0.06, HBA 3, HBD 5, PSA 127.09, QED 0.43
Compound (SMILES): COC[C@]1(OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/O)cc3)C[C@@]21C
InChIKey: GJMNAFGEUJBOCE-MEQIQULJSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human MR ligand binding domain expressed in african green monkey COS7 cells in presence of aldosterone by Gal4 hybrid assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.59, ALogP 5.43, HBA 5, HBD 1, PSA 68.12, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)N2CCCCCC2)cc1
InChIKey: HFOYLHJEUBNVOH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 318.49, ALogP 3.87, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CN(C)CCC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: LZXMNZWXKWSYMY-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 min interval for 1 hr by FRET analysis
Measurement: IC50 = 16910 nM (pChEMBL 4.769999980926514)
Descriptors: MW 246.14, ALogP 3.13, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(NC(CSSCC(NC(=O)c1ccccc1)C(=O)O)C(=O)O)c1ccccc1
InChIKey: GUTXMPQWQSOAIY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human recombinant TDP2 using alpha32P-cordycepin-3'-labeled TY19 as substrate after 15 mins by PAGE method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 448.52, ALogP 2.13, HBA 6, HBD 4, PSA 132.8, QED 0.3
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccc(O)cc1
InChIKey: DHOGINMHWHECDJ-ZROIWOOFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 catalytic domain (unknown origin) assessed as reduction in hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured for 3 mins after substrate addition by fluorescence assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.43, ALogP 3.89, HBA 6, HBD 2, PSA 74.58, QED 0.69
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccccc1
InChIKey: SFZMBRAWNOHSKH-UVTDQMKNSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 catalytic domain (unknown origin) assessed as reduction in hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured for 3 mins after substrate addition by fluorescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 337.43, ALogP 4.19, HBA 5, HBD 1, PSA 54.35, QED 0.71
Compound (SMILES): CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O
InChIKey: VEZXFTKZUMARDU-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 396.44, ALogP 4.79, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): O=P(O)(O)C(CNC1CCCCC1)P(=O)(O)O
InChIKey: OAHUDYBQKIUBMC-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 287.19, ALogP 0.59, HBA 3, HBD 5, PSA 127.09, QED 0.47
Compound (SMILES): Cc1ccc(C)n1Cc1ccc(C(=O)O)cc1
InChIKey: DKSYSLOSBLCHEL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 229.28, ALogP 2.85, HBA 2, HBD 1, PSA 42.23, QED 0.88
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3nn(CC(=O)Nc4ccc(Cl)cc4)c(C)c3I)nc2n(CCC)c1=O
InChIKey: BIQFKOQGLKBOLL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 609.86, ALogP 3.77, HBA 8, HBD 2, PSA 119.6, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3nn(CC(=O)Nc4ccc(Cl)cc4)c(C)c3Br)nc2n(CCC)c1=O
InChIKey: OZJBIQHAUZPGLC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 562.86, ALogP 3.93, HBA 8, HBD 2, PSA 119.6, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)CN(CC/C=C1\CCCc3c(OC)cccc31)CC2
InChIKey: QBMVDXXIQASRIE-QGMBQPNBSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activity at BCRP (unknown origin) expressed in MDCK cells using rhodamine 123 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 393.53, ALogP 4.88, HBA 4, HBD 0, PSA 30.93, QED 0.7
Compound (SMILES): c1cc2c3c(ccc2o1)CCNCC3
InChIKey: BGHAWUGGSCZWBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B receptor expressed in HEK293-EBNA cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 187.24, ALogP 2.12, HBA 2, HBD 1, PSA 25.17, QED 0.68
Compound (SMILES): c1cc2ccc3c(c2o1)CCNCC3
InChIKey: QDAAIWYKQLAISZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B receptor expressed in HEK293-EBNA cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 187.24, ALogP 2.12, HBA 2, HBD 1, PSA 25.17, QED 0.68
Compound (SMILES): COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
InChIKey: YRKKJHJIWCRNCW-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of nuclear factor NF-kappa-B p65 subunit after 1 hr by ELISA
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 424.49, ALogP 5.39, HBA 6, HBD 2, PSA 89.13, QED 0.41
Compound (SMILES): CC(C)(C)NCC(P(=O)(O)O)P(=O)(O)O
InChIKey: XGRIOZQTBVXIFW-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 261.15, ALogP 0.06, HBA 3, HBD 5, PSA 127.09, QED 0.45
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3nn(CC(=O)Nc4ccc(Cl)cc4)c(C)c3Cl)nc2n(CCC)c1=O
InChIKey: DRXFCXKFCJEPGW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 518.41, ALogP 3.82, HBA 8, HBD 2, PSA 119.6, QED 0.37
Compound (SMILES): O=C(O)Cc1ccc(-n2cccc2)cc1
InChIKey: KCZGWRZYJZGMQW-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Powder Set1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 3206 nM (pChEMBL 5.489999771118164)
Descriptors: MW 201.22, ALogP 2.1, HBA 2, HBD 1, PSA 42.23, QED 0.83
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccn(CC(=O)Nc4ccc(Cl)cc4)n3)nc2n(CCC)c1=O
InChIKey: WZMQQVLYFLAEQW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 469.93, ALogP 2.86, HBA 8, HBD 2, PSA 119.6, QED 0.41
Compound (SMILES): O=C(O)CC(NC(=S)NCc1ccccc1)C(=O)O
InChIKey: XCKYOHLCMKRVFU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.32, ALogP 0.58, HBA 3, HBD 4, PSA 98.66, QED 0.57
Compound (SMILES): CNc1ccc2c(c1Cl)CCNCC2
InChIKey: PNTVUHSRYAJNND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B receptor expressed in HEK293-EBNA cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 210.71, ALogP 2.07, HBA 2, HBD 2, PSA 24.06, QED 0.74
Compound (SMILES): Cc1ccc(Nc2c(Cl)cccc2Cl)c(CC(=O)O)c1
InChIKey: ZDDWMWKQAQNCBL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 for 20 mins pre-incubated before addition of [1-14C]arachidonic acid
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 310.18, ALogP 4.67, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): COc1ccc2c(c1Cl)CCNCC2
InChIKey: MTMWXZLPOFILDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B receptor expressed in HEK293-EBNA cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 211.69, ALogP 2.04, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): O=C(O)c1ccc(-n2cccc2)cc1O
InChIKey: QRYBHHIRDQQZFK-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 203.2, ALogP 1.88, HBA 3, HBD 2, PSA 62.46, QED 0.78
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(CC)n(CC(=O)Nc4ccc(Cl)cc4)n3)nc2n(CCC)c1=O
InChIKey: XXXANYFKSJKWQV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 497.99, ALogP 3.42, HBA 8, HBD 2, PSA 119.6, QED 0.37
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4cccc5ccccc45)n3)nc2n(CCC)c1=O
InChIKey: FGNXIPSEQZXSOB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 499.58, ALogP 3.67, HBA 8, HBD 2, PSA 119.6, QED 0.34
Compound (SMILES): CCOC(=O)N(Cc1ccccc1)C(C(=O)O)C(C(=O)O)N(Cc1ccccc1)C(=O)OCC
InChIKey: OXSPCEBYBRVEKY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.49, ALogP 3.21, HBA 6, HBD 2, PSA 133.68, QED 0.51
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)C2CCCC2)cc1C
InChIKey: IHTRDBGVCSXOFT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.41, ALogP 3.31, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): Clc1ccc2c(c1Cl)CCNCC2
InChIKey: WMCWIMZEYWNBOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B receptor expressed in HEK293-EBNA cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 216.11, ALogP 2.68, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): Clc1c(Br)ccc2c1CCNCC2
InChIKey: UZBAJGXCQRSLND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B receptor expressed in HEK293-EBNA cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 260.56, ALogP 2.79, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3cccc5ccccc35)C4=O)cc2)cc1
InChIKey: VHEXJIHEHHNFGH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotaxin-mediated FS3 hydrolysis in human MDA-MB-435 cells by amplex red protocol
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 513.51, ALogP 6.36, HBA 5, HBD 1, PSA 100.98, QED 0.21
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(C)c(C)c4)n3)nc2n(CCC)c1=O
InChIKey: RDNMTICICNRNCM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 477.57, ALogP 3.13, HBA 8, HBD 2, PSA 119.6, QED 0.4
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(OC)c(OC)c4)n3)nc2n(CCC)c1=O
InChIKey: OHISSJXAHGLZQC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 509.57, ALogP 2.53, HBA 10, HBD 2, PSA 138.06, QED 0.33
Compound (SMILES): O=C(NC(=S)Nc1ccc(F)cc1)C1CCCCC1
InChIKey: WUBOHJJGVDNDMA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.37, ALogP 3.22, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1cccc(NC(=O)c2ccccc2)c1
InChIKey: OASSLTKLNUAPCY-KTKRTIGZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.31, ALogP 2.52, HBA 3, HBD 3, PSA 95.5, QED 0.74
Compound (SMILES): CCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: NTUHKTMOLKDMDP-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 317.26, ALogP 1.62, HBA 3, HBD 5, PSA 127.09, QED 0.29
Compound (SMILES): N#Cc1ccc2c(c1Cl)CCNCC2
InChIKey: NTEHDSZFCGIGOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B receptor expressed in HEK293-EBNA cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 206.68, ALogP 1.9, HBA 2, HBD 1, PSA 35.82, QED 0.7
Compound (SMILES): Fc1ccc2c(c1Cl)CCNCC2
InChIKey: IURJRYKQHTZROT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B receptor expressed in HEK293-EBNA cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 199.66, ALogP 2.17, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): C=C1C[C@H](C[C@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C(=C)[C@H](O)C4)CCC[C@]23C)OC1=O
InChIKey: NFEAURPDDCSCJD-XIWIJHBMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at human VDR in COS7 cells assessed as induction of transcriptional transactivation after 24 hrs by mouse osteopontin luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.6, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(Cl)c(Cl)c4)n3)nc2n(CCC)c1=O
InChIKey: NZJXENSTQVTKFD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 518.41, ALogP 3.82, HBA 8, HBD 2, PSA 119.6, QED 0.37
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4cccc(Cl)c4)n3)nc2n(CCC)c1=O
InChIKey: JFADLCAUAYZHSS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 483.96, ALogP 3.17, HBA 8, HBD 2, PSA 119.6, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1Cl)CCNCC2
InChIKey: NDFYZOYUHRVRJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B receptor expressed in HEK293-EBNA cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 226.66, ALogP 1.94, HBA 3, HBD 1, PSA 55.17, QED 0.59
Compound (SMILES): CCc1cc2c(ccc3cnn(C[C@H](C)N)c32)o1
InChIKey: QLOOWOVVZLBYHU-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human cloned 5HT2C receptor expressed in CHO cells assessed as myo-[3H]inositol hydrolysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 243.31, ALogP 2.69, HBA 4, HBD 1, PSA 56.98, QED 0.77
Compound (SMILES): CN1CCc2ccc([N+](=O)[O-])c(Cl)c2CC1
InChIKey: ROKNURNBPSXKMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 240.69, ALogP 2.28, HBA 3, HBD 0, PSA 46.38, QED 0.56
Compound (SMILES): CCCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: QDLXIUDMSHZYCG-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 289.21, ALogP 0.84, HBA 3, HBD 5, PSA 127.09, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2ccc(F)cc2)cc1
InChIKey: PERMQNUWKOEGBE-XNTDXEJSSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.34, ALogP 2.85, HBA 3, HBD 1, PSA 71.44, QED 0.69
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(CC(C)C)cc4)n3)nc2n(CCC)c1=O
InChIKey: QNRJWRGZUOPNFH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 505.62, ALogP 3.72, HBA 8, HBD 2, PSA 119.6, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4cccc(OC)c4)n3)nc2n(CCC)c1=O
InChIKey: CDLKMMYSYFAWGP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 479.54, ALogP 2.53, HBA 9, HBD 2, PSA 128.83, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2c[nH]c3ccccc23)cc1
InChIKey: WKTKZNZWBRSPNY-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: In Vitro Kinase Assay: PDK-1 kinase activity This in vitro assay was performed using a PDK-1 kinase assay kit (Upstate, Lake Placid, N.Y.) according to the vendor's instructions. This cell-free assay is based on the ability of recombinant PDK-1, in the presence of DMSO vehicle or the test agent, to activate its downstream kinase serum- and glucocorticoid-regulated kinase (SGK.) which, in turn, phosphorylates the Akt/SGK-specific peptide substrate RPRAATF with [γ-32]-ATP. The [32P]-phosphorylated peptide substrate was then separated from the residual [γ-32P]-ATP using PS1 phosphocellulose paper and quantitated by a scintillation counter after three washes with 0.75% phosphoric acid.
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 406.39, ALogP 3.69, HBA 4, HBD 2, PSA 93.77, QED 0.54
Compound (SMILES): CCc1cccc(C)c1Nc1ccccc1CC(=O)O
InChIKey: HRUUWDCTZIYNKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 for 17 mins pre-incubated before addition of [1-14C]arachidonic acid
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 269.34, ALogP 3.93, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): C=C1C[C@@H](C[C@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C(=C)[C@H](O)C4)CCC[C@]23C)OC1=O
InChIKey: NFEAURPDDCSCJD-IBPQAKBISA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at human VDR in COS7 cells assessed as induction of transcriptional transactivation after 24 hrs by mouse osteopontin luciferase reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.6, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): CCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: YDYMUJPNPOBLGS-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 275.18, ALogP 0.45, HBA 3, HBD 5, PSA 127.09, QED 0.32
Compound (SMILES): C=C1C[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C(=C)[C@H](O)C4)CCC[C@]23C)OC1=O
InChIKey: NFEAURPDDCSCJD-GHLZQXTLSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human VDR in COS7 cells assessed as induction of transcriptional transactivation after 24 hrs by mouse osteopontin luciferase reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.6, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2ccccc2)cc1
InChIKey: SGXOPFUROYPPEL-RVDMUPIBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 302.35, ALogP 2.72, HBA 3, HBD 1, PSA 71.44, QED 0.7