lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2ncn(CC(F)(F)F)n2)CC1
InChIKey: XHKFAGUYZWCZRZ-BFLUCZKCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Activity at human beta2 adrenergic receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 542.61, ALogP 3.2, HBA 7, HBD 2, PSA 86.52, QED 0.45
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(Br)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: XXAVMCPRJUMLMZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 457.33, ALogP 2.71, HBA 6, HBD 1, PSA 96.83, QED 0.64
Compound (SMILES): Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc21
InChIKey: LBTRYOOWSNZONU-YAIPVLFQSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Reversible inhibition of CYP2C8 in human liver microsomes after 5 mins by LC-MS/MS analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 829.7, ALogP 4.2, HBA 13, HBD 5, PSA 211.15, QED 0.1
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(O)cc1C#N
InChIKey: QUCZEJFPUIVCKW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Androgenic activity at human androgen receptor expressed in African green monkey CV-1 cells assessed as increase in interaction between VP16-fused AR-NTD and GAL4-fused AR-LBD after 17 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 223.24, ALogP 2.14, HBA 4, HBD 1, PSA 72.74, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1
InChIKey: IMPXBWVTYSVBEU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity to FXR ligand binding domain (unknown origin) isothermal titration calorimetry assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 394.92, ALogP 3.94, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): O=C(O)C[C@@H]1COC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)C1
InChIKey: GXUZUPUMLJASRP-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 460.46, ALogP 4.49, HBA 5, HBD 2, PSA 91.34, QED 0.6
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)NC(=[Se])Nc1ccc(S(N)(=O)=O)cc1
InChIKey: BGJZPUFLWVDVLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase-7 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 440.34
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(N=[N+]=[N-])cc3)n2)c1
InChIKey: IMXDQRSAJHCBIT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 1 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 1615 nM (pChEMBL 5.789999961853027)
Descriptors: MW 412.41, ALogP 4.53, HBA 7, HBD 1, PSA 130.69, QED 0.28
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCN1CCc2ccccc2C1
InChIKey: IPVNWUJUODYTSJ-FYWRMAATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 524.71, ALogP 6.02, HBA 4, HBD 0, PSA 42.01, QED 0.24
Compound (SMILES): CCO[P@](=O)(SCC)c1ccccc1
InChIKey: WYIYLVMTBPAZLA-ZDUSSCGKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as equilibrium constant using acetylthiocholine as substrate after 30 mins
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 230.27, ALogP 3.29, HBA 3, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2F)cc1
InChIKey: ILLWLWJTNFHQRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 343.77, ALogP 2.77, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3ccc(C(=O)O)o3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: HKIVCPFWGABZSS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 609.51, ALogP 7.66, HBA 6, HBD 3, PSA 122.38, QED 0.15
Compound (SMILES): Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnc6ncccc65)cc4Cl)C3)ncc(Cl)c12
InChIKey: RPLIFPNYAMSMJY-GFCCVEGCSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory Activity Assay: Inhibitory activity against factor IXa was tested using the substrate SPECTROFLUOR FIXa (american diagnostica inc.; 500 West Avenue, Stamford, Conn. 06902 USA; Pr. No. 299F) and human factor IXa (american diagnostica inc.; Pr. No. 449b). Test substances were dissolved in buffer A (50 mM α,α,α-tris(hydroxymethyl) methylamine (Tris), 100 mM NaCl, 5 mM CaCl2, 15% (v/v) ethylene glycol, pH 8.0) were mixed with factor IXa (0.1 μg/ml final concentration). The enzyme reaction was started by addition of SPECTROFLUOR FIXa (100 μM final concentration). After incubation for 60 minutes at room temperature, the reaction was stopped by the addition of 20% (v/v) acetic acid solution, and then the fluorescence value was measured (Excitation Wavelength: 355 nm, Emission Wavelength; 460 nm) in a microtiter plate reader (ARVO 1420 Multilabel Counter; PerkinElmer).The IC50 was calculated from a dilution series of the test substance with the aid of the software, Symyx Assay Explorer (Symyx Technologies, Inc.).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 509.36, ALogP 3.85, HBA 9, HBD 2, PSA 127.99, QED 0.37
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCN[C@@H]2CCO)c2cc(-c3ccccc3)sc12
InChIKey: WDHIFVVCVCTFQQ-SJORKVTESA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 396.52, ALogP 2.98, HBA 6, HBD 4, PSA 100.27, QED 0.51
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](NCC(=O)O)CC1
InChIKey: UPOHPTDDNIQADZ-WGSAOQKQSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin)
Measurement: IC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 457.53, ALogP 4.63, HBA 7, HBD 3, PSA 115.29, QED 0.37
Compound (SMILES): Cc1ccc(F)c(-c2cc(Nc3ccnc4cnn(C[C@@H](C)O)c34)c(C)cn2)c1
InChIKey: LDZDGXRDBZXTCD-OAHLLOKOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Calu6 cells assessed as reduction in Smad2/3 phosphorylation
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.45, ALogP 4.37, HBA 6, HBD 2, PSA 75.86, QED 0.53
Compound (SMILES): CCCCN(C)S(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: WGAJDNFRQOWUQD-OKILXGFUSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFNalpha addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 365.5, ALogP 2.23, HBA 5, HBD 1, PSA 82.19, QED 0.78
Compound (SMILES): CCN(CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)CCOCCOCCNC(=O)c1cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N4)nn2)cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N4)nn2)c1
InChIKey: KXLRYMPSHOVNJE-CQQZRMNVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated vitronectin from recombinant human integrin alphaVbeta3 dark incubated for 3 hrs by solid-phase receptor binding assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1788.97
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cncc(C#N)c2)C3)ccc2c1COC2=O
InChIKey: OMUJSEKWXVIZOY-QHCPKHFHSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Thallium Flux Assay: Assay Protocol: The ROMK channel functional thallium flux assay was performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells were seeded in Poly-D-Lysine microplates and kept in a 37° C.-10% CO2 incubator overnight. On the day of the experiment, the growth media was replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25° C.) for 90 min. The loading buffer was replaced with assay buffer±test compound followed by 30 min incubation at ambient temperature, where the thallium/potassium stimulant was added to the microplate.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 432.52, ALogP 2.96, HBA 7, HBD 1, PSA 89.69, QED 0.74
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC(CCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: UUNZFDPGHIFDOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 533.53, ALogP 5.15, HBA 5, HBD 0, PSA 56.75, QED 0.44
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc([125I])cc2)CC2CC[C@H]1N2C
InChIKey: SIIICDNNMDMWCI-NKSKFNLDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]mazindol binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2-c2cccnc2)cc1
InChIKey: WNLCPKGSLCCXOI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human erythrocytes LDHB using sodium pyruvate as substrate after 5 mins in presence of NAPDH by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 517.59, ALogP 3.99, HBA 8, HBD 2, PSA 141.06, QED 0.33
Compound (SMILES): Cn1ccnc1-c1cc(-c2cccc3ccccc23)nn1C
InChIKey: XSRAXIUIAKZFGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.35, ALogP 3.64, HBA 4, HBD 0, PSA 35.64, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)COc3ccccc32)CC1
InChIKey: NYPHNXBBMJRKSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in F1pIn CHO cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 381.48, ALogP 2.63, HBA 5, HBD 0, PSA 45.25, QED 0.77
Compound (SMILES): O=C(NCC1NCCc2ccccc21)c1cccc(Cl)c1
InChIKey: NQTWLZVDCRVFCR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in HEK293 cells assessed as inhibition of forskolin-induced adenylyl cyclase-mediated cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 300.79, ALogP 2.96, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): O=c1ccc2ccc(OCCN3CCN(Cc4ccc(Br)cc4)CC3)cc2o1
InChIKey: ZZINRNYYMBDOTN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.34, ALogP 3.75, HBA 5, HBD 0, PSA 45.92, QED 0.54
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(CO)nccc12
InChIKey: OYJUPQUBVKLDQY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 228.25, ALogP 2.22, HBA 3, HBD 2, PSA 58.14, QED 0.71
Compound (SMILES): Clc1cccc2[nH]cc(Cc3c[nH]c4cccc(Cl)c34)c12
InChIKey: LJSVQGYTADUMSQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Positive allosteric modulation of recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as increase in [3H]PSB-1584 binding measured after 6 hrs by scintillation counting method
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 315.2, ALogP 5.55, HBA 0, HBD 2, PSA 31.58, QED 0.49
Compound (SMILES): C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)\CNCc1cccnc1
InChIKey: SKGLJORAKHJXMQ-FENCIZKFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 453.63, ALogP 4.22, HBA 5, HBD 2, PSA 53.08, QED 0.38
Compound (SMILES): c1ccc(CN(CCC2CC3OC(Cc4ccccc43)O2)Cc2ccccc2)cc1
InChIKey: MCTZVYOLHUTPMI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane incubated for 120 mins measured for 5 mins by scintillation counting method
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 399.53, ALogP 5.51, HBA 3, HBD 0, PSA 21.7, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: GTTVPRVXWNXVCF-SVALDQNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Agonist activity at GLP1R in rat INS-1 cells assessed as increase in glucose-stimulated insulin secretion after 1 hr by HTRF assay
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 3407.71
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccc(Oc4ccc(Br)cc4Cl)cc3)c2)cc1
InChIKey: FOVKVHAIGLVLBH-MBALSZOMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (unknown origin) using pNPP as substrate measured after 30 mins
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 883.24, ALogP 9.98, HBA 10, HBD 1, PSA 143.53, QED 0.08
Compound (SMILES): [3H]CC([3H])C(=O)NCCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1
InChIKey: SADFFAQSWHTWLL-RVQWGROCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Ratio of binding affinity to human muscarinic acetylcholine receptor M2 expressed in CHOK9 cells assessed as dissociation rate constant to binding affinity to human muscarinic acetylcholine receptor M2 expressed in CHOK9 cells assessed as association rate constant
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 627.79, ALogP 4.27, HBA 7, HBD 3, PSA 128.67, QED 0.23
Compound (SMILES): CCN(CC)Cc1ccc(/C=C/c2ccccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1
InChIKey: KFJNQHUVTVCSPY-VHEBQXMUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-Phe-Arg-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 483.61, ALogP 4.09, HBA 4, HBD 2, PSA 92.5, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LCTCEVLNIRAIKH-IOQDMCFNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 963.11, ALogP -1.61, HBA 10, HBD 10, PSA 320.21, QED 0.06
Compound (SMILES): CN(C)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1
InChIKey: KKMDVAKOVBBMGZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 523.27, ALogP 4.01, HBA 4, HBD 3, PSA 81.67, QED 0.26
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCSCC4)cc(C(F)(F)F)c3)ccc21
InChIKey: AQMFOKWCFVBZJQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyrosine-2 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.62, ALogP 5.42, HBA 6, HBD 1, PSA 61.36, QED 0.48
Compound (SMILES): O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(Cl)c1
InChIKey: QSXMGLLVLGBRNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 450.39, ALogP 4.54, HBA 3, HBD 2, PSA 65.2, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(C(=O)/C=C/c2ccccc2)CC[C@]314
InChIKey: MMXZLJQAKBEUQW-UJWBDNNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes by micro-beta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 566.65, ALogP 4.22, HBA 6, HBD 1, PSA 92.45, QED 0.45
Compound (SMILES): COc1ccccc1C(C)NCC1CC1c1cc(F)ccc1OC.Cl
InChIKey: BRNLRHAIBWKROT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 329.42, ALogP 4.3, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): COc1cc(-c2cccc(C(F)(F)F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: IAJAWXPAFQZEHK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: In Vitro PX Assay: 293 cells stably transfected with Nav 1.5 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system according the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Cells were held at a holding potential of â¿¿50 mV to inactivate sodium channels. To elicit sodium currents the voltage was changed to â¿¿120 mV to recover a portion of the channels, followed by delivery of test pulses of 20 msec duration to 0 mV, at 0.1 Hz. A single concentration of test compound was applied to cells for a duration of 5 minutes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.51, ALogP 6.39, HBA 6, HBD 1, PSA 94.32, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: VJRFOUKQHQGCPF-YGCYTJROSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHOK1 cells assessed as induction of beta-galactosidase-tagged beta-arrestin2 recruitment incubated for 90 mins by PathHunter enzyme complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3421.82
Compound (SMILES): Nc1ccc(-n2nc3c(N)nc(-c4ccccc4)cn3c2=O)cc1
InChIKey: OIAHGLYBPUNPED-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 318.34, ALogP 1.71, HBA 7, HBD 2, PSA 104.23, QED 0.55
Compound (SMILES): Cc1c(C(=O)Nc2ccc(C(F)(F)F)nc2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: FYBAZEDXQYCNPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 667.42, ALogP 7.48, HBA 7, HBD 1, PSA 103.18, QED 0.15
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cn(C)c4ccccc34)nc(C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: COHKKDKHQGIOMH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 513.65, ALogP 4.82, HBA 8, HBD 2, PSA 87.55, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: UBDHJEXXHMTARH-DRVSFAKCSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to recombinant human GST-tagged PGR LBD (678 to 933 residues) expressed in Escherichia coli BL21 star(DE3) after 40 mins in presence of progesterone by fluorescence polarization assay
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1616.92
Compound (SMILES): CN1C(=O)C2=C(C1=O)N(CC(=O)Nc1ccc(-c3cncc(F)c3)nn1)CCC2
InChIKey: OJYZCOONAYUXGK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 396.38, ALogP 0.96, HBA 7, HBD 1, PSA 108.39, QED 0.77
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccc([N+](=O)[O-])cc4)c3c(=O)n12
InChIKey: AKMXJPBORPRBLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human membrane-associated carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 617.63, ALogP 3.56, HBA 13, HBD 1, PSA 194.68, QED 0.16
Compound (SMILES): N#Cc1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1
InChIKey: AGXGSLCFPQNJHA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as potentiation of irinotecan-induced decrease in cell viability after 72 hrs by MTT assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 323.36, ALogP 4.31, HBA 5, HBD 1, PSA 74.49, QED 0.61
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(N)=O)s1
InChIKey: SLWLOCBCOHDDDJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: In Vitro Assays: Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate.5 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 1 μg/mL or 3 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.5, 500 mM NaCl, 5 mM KCl, 10 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 10 μL. the reaction is started by the addition of 10 μL of 150 μM LPC (palmitoyl 16:0) diluted in the same buffer as described above and the mixture is incubated at 37° C. for 30 min. The reaction is terminated and choline quantified by the addition of a 25 μL of a mixture containing 0.6 U/mL of choline oxidase, 0.6 U/mL of peroxydase, 1.8 mM TOOS, 1.2 mM amino-antipyrine, 20 mM EGTA (stop-developer solution) diluted in the buffer described above. Luminescence is read on the Envision after an incubation of 30 min at room temperature (Excitation 555 nm, excitation light=70%).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 556.69, ALogP 4.17, HBA 8, HBD 1, PSA 113.9, QED 0.37
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: IUPMHWHSXMGAAF-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 4.68 nM (pChEMBL 8.329999923706055)
Descriptors: MW 573.74, ALogP 6.12, HBA 9, HBD 1, PSA 108.21, QED 0.25
Compound (SMILES): NS(=O)(=O)Oc1cccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c1F
InChIKey: TXPGZAVTQIRPOT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1/E1 substrate and NADH after 10 mins by HPLC based radio-detection method
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.4, ALogP 3.35, HBA 6, HBD 2, PSA 106.69, QED 0.61
Compound (SMILES): Cl.NCc1ccnc(C(F)(F)F)c1
InChIKey: BDDKPNSDKMBCNT-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of human LOX expressed in HEK cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 176.14, ALogP 1.56, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): Cn1cc(-c2cccc3ccccc23)nc1C(=O)N1CCC(CO)CC1
InChIKey: JMFXYGDEJSBYSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 3.08, HBA 4, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): COc1ccc(-c2ccc([C@H](C)N3CC[C@](CCCO)(c4ccccc4)OC3=O)cc2)cn1
InChIKey: KTAMXUVMJGARMG-CCLHPLFOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.55, ALogP 5.33, HBA 5, HBD 1, PSA 71.89, QED 0.51
Compound (SMILES): FC(F)(F)CNc1nc(Nc2ccc3cn[nH]c3c2)nc2ccoc12
InChIKey: FMTZJHHPYOHWNQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 348.29, ALogP 3.82, HBA 6, HBD 3, PSA 91.66, QED 0.52
Compound (SMILES): CCCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: LMHHLDISEZZCMW-NDEPHWFRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.65, ALogP 3.87, HBA 5, HBD 5, PSA 124.35, QED 0.13
Compound (SMILES): CCN(CCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: MFXSMZQWVUTKNQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 338.41, ALogP 2.81, HBA 4, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): Cc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: OBFGRWOUNPRHNH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 318.5 nM (pChEMBL 6.5)
Descriptors: MW 473.44, ALogP 4.74, HBA 6, HBD 2, PSA 101.9, QED 0.38
Compound (SMILES): Cl.NCCCCN1N=C(CCc2ccc(O)cc2)c2ccccc2N(Cc2ccc3ccccc3c2)C1=O
InChIKey: LULFXSAQYUXLLH-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Allosteric modulation of human urotensin-2 receptor expressed in HEK293 cells assessed as change in human urotensin-2-induced Gq activation by measuring urotensin-2 pEC50 at 10'-5 M preincubated for 30 mins followed by urotensin-2 addition by BRET assay (Rvb = 7.88 +/- 0.07 No_unit)
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 492.62, ALogP 6.06, HBA 4, HBD 2, PSA 82.16, QED 0.28
Compound (SMILES): CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@@H]1F
InChIKey: JKDGKIBAOAFRPJ-PSOPSSQASA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC cells assessed as reduction in R848-stimulated TNF-alpha production
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 361.37, ALogP 1.58, HBA 5, HBD 2, PSA 103.54, QED 0.81
Compound (SMILES): COCc1cccc(NC(=O)c2cc3sccc3n2C)c1
InChIKey: ZQZRVLFBPXQREF-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using H3K4me1 peptide as substrate preincubated for 15 mins with enzyme followed by substrate addition measured after 12 mins by Amplex Ultra Red reagent based HRP enzyme coupled assay
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 300.38, ALogP 3.64, HBA 4, HBD 1, PSA 43.26, QED 0.8
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
InChIKey: WWNSEAAJQAYPMS-YZGWKJHDSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP (unknown origin) expressed in HEK 293S GnTI(-) cells by in vitro fluorimetric assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 463.52, ALogP 1.77, HBA 5, HBD 5, PSA 164.19, QED 0.28
Compound (SMILES): N#CCC(=O)Nc1cccc(CNc2c(C(N)=O)cnn3cccc23)c1
InChIKey: NECJNGMFPYUUFX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma32P]ATP by top-count liquid scintillation counting method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 348.37, ALogP 1.9, HBA 6, HBD 3, PSA 125.31, QED 0.63
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NCc2ccccc2)c1
InChIKey: WMLBGOZEEOOAMF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 expressed in fall armyworm Sf9 cells using fluorogenic ZMAL as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.72, ALogP 3.07, HBA 3, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): N#Cc1ccc(-n2nc(C(=O)N3CCC[C@@H](N)C3)cc2OCC(O)C(F)(F)F)cc1
InChIKey: KZHLEDUVDQZNAW-JBZHPUCOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as upregulation of CD86 levels by ELISA
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 423.4, ALogP 1.61, HBA 7, HBD 2, PSA 117.4, QED 0.75
Compound (SMILES): O=C(c1ccccc1)N1C[C@H]2OC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
InChIKey: KEVICIVUCJDWDH-BTNQZZBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum membrane
Measurement: Ki = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 456.59, ALogP 3.74, HBA 4, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)OC)C1=O
InChIKey: APYNWUBVOPKCLL-MBSDFSHPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.53, ALogP 4.63, HBA 4, HBD 0, PSA 58.97, QED 0.47
Compound (SMILES): CC(C)=C1CC(CO)(COC(=O)c2cn(C)c3ccccc23)OC1=O
InChIKey: RRGGCASWPGLJTK-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from PKCalpha (unknown origin) in the presence of porcine brain phosphatidylserine by scintillation counting
Measurement: Ki = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 343.38, ALogP 2.35, HBA 6, HBD 1, PSA 77.76, QED 0.68
Compound (SMILES): Cc1cccc(Cl)c1-c1nc(CN2CCC(C(=O)NCCCN3C[C@H](C)C[C@H](C)C3)CC2)c(C)o1
InChIKey: SHKOYYABTMCHBH-BGYRXZFFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT receptor expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 2495 nM (pChEMBL 5.599999904632568)
Descriptors: MW 501.12, ALogP 5.31, HBA 5, HBD 1, PSA 61.61, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C)c(NC(=O)c3ccc4nc(C)ccc4c3)c2)cc1OC
InChIKey: FTGOUPOXQVQHPW-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addition measured after 18 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 5.37, HBA 5, HBD 2, PSA 89.55, QED 0.41
Compound (SMILES): N[C@@H](Cn1c2c(c(=O)[nH]c1=O)CNC2)C(=O)O
InChIKey: PGFCMMRTCMWFGC-YFKPBYRVSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from recombinant homomeric rat GluK3 receptor expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 240.22, ALogP -2.45, HBA 6, HBD 4, PSA 130.21, QED 0.46
Compound (SMILES): CC(C)c1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1
InChIKey: QGZOVUOHCCMRQN-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.39, ALogP 1.86, HBA 6, HBD 1, PSA 62.64, QED 0.9
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=S)Nc4cc(Br)ccc4OC(F)(F)F)cc3)cc2n1
InChIKey: YBUFHSXYBABPHF-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 92.59 nM (pChEMBL 7.03000020980835)
Descriptors: MW 534.36, ALogP 6.35, HBA 5, HBD 3, PSA 85.09, QED 0.26
Compound (SMILES): COCCNC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: NENJFZKQHYXRDQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Binding affinity to full length human DYRK1B (M1 to S629 residues) expressed in bacterial expression system by kinome scan assay
Measurement: Kd = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 430.51, ALogP 2.63, HBA 8, HBD 2, PSA 116.43, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C(F)(F)F)n3)nc2)CC1
InChIKey: LUHGNQLUGTWNCL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 504.59, ALogP 4.86, HBA 9, HBD 2, PSA 82.1, QED 0.49
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C[C@H](O)c1ccccc1
InChIKey: FYDXCISEJYSSCH-QWIYEXKTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membranes by liquid scintillation counting analysis
Measurement: Ki = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 337.46, ALogP 3.65, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): O=C(O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: FTYFIFKVCSOYCK-HNNXBMFYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.34, ALogP 2.71, HBA 3, HBD 2, PSA 78.76, QED 0.91
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: JPJBCKSRGYPABG-JKSUJKDBSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.93, ALogP 4.49, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIKey: WPUKUVWEENKYDH-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 510.43, ALogP 6.06, HBA 4, HBD 0, PSA 48, QED 0.39
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)NCC2CC2)C1
InChIKey: RIJDUKQOVGDMLM-BETUJISGSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 >= 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 349.46, ALogP 1.5, HBA 5, HBD 2, PSA 90.98, QED 0.79
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCCNCC3)cn2)n1
InChIKey: HBUAOMASWHOWJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 424.58, ALogP 3.67, HBA 9, HBD 3, PSA 90.89, QED 0.55
Compound (SMILES): C[C@@]1(c2cc(CNCC(F)F)c(F)cc2F)CCSC(N)=N1
InChIKey: FYKSUJGCXDMRJR-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential after 5 mins by patch clamp assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 335.37, ALogP 2.99, HBA 4, HBD 2, PSA 50.41, QED 0.81
Compound (SMILES): O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc2scnc2c1
InChIKey: WGTAUAZHQSPFJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 468.48, ALogP 4.91, HBA 6, HBD 1, PSA 89.26, QED 0.43
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2)cn2ccnc12
InChIKey: GVUNIJCXLHRUNZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 367.32, ALogP 3.45, HBA 6, HBD 1, PSA 81.41, QED 0.6
Compound (SMILES): C[C@@H]1NS(=O)(=O)c2ccc(Nc3nn([C@H]4COCC[C@@H]4C#N)cc3C(N)=O)cc21
InChIKey: BYXNEKGOGSKHAW-RWSFTLGLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged recombinant human JAK3 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 416.46, ALogP 1.18, HBA 8, HBD 3, PSA 152.13, QED 0.68
Compound (SMILES): CCN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: SFMBSJPYTWPKHS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 352.43, ALogP 3.2, HBA 4, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): Cc1nn2c(=O)c(Cl)c(C)[nH]c2c1-c1ccccc1
InChIKey: BEOSAMSFLBKFHO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.72, ALogP 2.96, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): Oc1ccc(N2CCNCC2)c2c1OCCO2
InChIKey: WEYXUHPIPVELRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 236.27, ALogP 0.57, HBA 5, HBD 2, PSA 53.96, QED 0.75