lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NN2CCCCC2)cc1.O=C(O)C(F)(F)F
InChIKey: GHFLBIVDLZLKRF-IERUDJENSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.57, ALogP 4.34, HBA 3, HBD 3, PSA 60.16, QED 0.38
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2sccc12
InChIKey: BZOHNBPENFNYSI-ONEGZZNKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin substrate incubated for 10 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 574.73, ALogP 5.36, HBA 9, HBD 2, PSA 134.23, QED 0.27
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3)c2C)cc(OC)c1C(N)=O
InChIKey: XCQPASNBVLQPAI-HDICACEKSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 474.61, ALogP 4.37, HBA 6, HBD 1, PSA 80.92, QED 0.57
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1ccc(Br)cc1
InChIKey: HHVNBOHWALFNHB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine receptor A3 expressed in CHO cells assessed as suppression of NECA-induced decrease of cAMP accumulation by Glo-sensor cAMP assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 317.14, ALogP 3.93, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: OWCHNBFFLPYCAL-IINJVQNMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT-1AR transfected in HeLa cells incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 419.52, ALogP 4.24, HBA 5, HBD 1, PSA 48.95, QED 0.5
Compound (SMILES): Cc1cc(=O)n2c(C(=O)N/N=C/c3ccccn3)nn(-c3ccc(S(N)(=O)=O)cc3)c2n1
InChIKey: KUTWDQLGQNNPCA-SSDVNMTOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 452.46, ALogP -0.01, HBA 10, HBD 2, PSA 166.7, QED 0.32
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: MHZUZIALEUTHIU-JLHYYAGUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC2 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 95.45 nM (pChEMBL 7.019999980926514)
Descriptors: MW 337.42, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)Nc3ccc4ncsc4c3)n(-c3ccccc3)n2)cc1C
InChIKey: UHBHMCUEAHAUJJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 541.7, ALogP 6.38, HBA 7, HBD 2, PSA 88.91, QED 0.24
Compound (SMILES): NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
InChIKey: YSJCFXZRFFIJTM-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: LOXL2 Enzyme Activity Assay (c): LOXL2 batch is obtained from R&D systems/Bio-techne. Incubate for 20 hours at room temp on a plate shaker.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.52, ALogP 1.82, HBA 6, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc4c(c3)CNCC4)sc2n1
InChIKey: IAYAMHQBLOBQMF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 366.49, ALogP 2.81, HBA 5, HBD 3, PSA 80.04, QED 0.66
Compound (SMILES): CN(CCN(C)C(=O)n1cc(C#N)cn1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: FYRWHCSTIKRWSR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FP-rhodamine probe binding to FAAH in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 403.49, ALogP 3.37, HBA 6, HBD 0, PSA 74.39, QED 0.58
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(-c4ccc(-n5ncccc5=O)cc4)cc3)[C@H]2C1
InChIKey: GNIRITULTPTAQW-KNQAVFIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at histamine H3 receptor (unknown origin)
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 372.47, ALogP 3.04, HBA 5, HBD 0, PSA 41.37, QED 0.71
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc2c(-c3cc(F)ccc3O)ccnc2c1O
InChIKey: HLISXOVPVKOKNV-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of topoisomerase 2alpha in human SW620 organoids transfected with EcadPro-RFP reporter assessed as reversion of epithelial-mesenchymal transition by measuring increase in E-cadherin expression after 72 hrs by Hoechst 33342 staining based mCherryRFP reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 411.43, ALogP 3.11, HBA 6, HBD 3, PSA 94.92, QED 0.56
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc(OS(N)(=O)=O)cc1
InChIKey: KKGPFVGVXPSBLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 359.41, ALogP 1.97, HBA 5, HBD 1, PSA 102.06, QED 0.9
Compound (SMILES): Cc1cc(OCc2nc(N)nc(N3CCN(C)CC3)n2)ccc1Cl
InChIKey: CCISGKKJVBOKKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A expressed in CHO-K1 cells incubated for 1.5 hrs by radioligand binding assay
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 348.84, ALogP 1.75, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): O=CN(O)C[C@@H](CCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1
InChIKey: PAHZBSDYCXFGLM-HXUWFJFHSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 435.48, ALogP 2.85, HBA 5, HBD 3, PSA 111.88, QED 0.19
Compound (SMILES): O=c1[nH]c2ccc(-n3nnc4cnc(-c5ccnn5Cc5ccc(Cl)cc5Cl)cc43)cc2[nH]1
InChIKey: WDWCVOWLRWDIJN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver microsome CYP2C9 using diclofenac as substrate incubated for 5 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 477.32, ALogP 4.2, HBA 7, HBD 2, PSA 110.07, QED 0.4
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccccc3)C2)CC1
InChIKey: YFUAPIFVWFDXKT-XFAGBWLFSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in African green monkey CV1 cells
Measurement: EC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 609.56, ALogP 5.77, HBA 4, HBD 1, PSA 91.75, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: HGKPDTCRYXQJSS-ZXXUFNDKSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 3989.54
Compound (SMILES): O=C(O)C1(COc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)COC1
InChIKey: RFDLYPKRPJDMDM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 436.86, ALogP 3.82, HBA 6, HBD 2, PSA 110.22, QED 0.47
Compound (SMILES): COc1ccc(CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)cc1OC
InChIKey: MSCJYUQDXILIHI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human A2B receptor expressed in CHO cell membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 399.45, ALogP 0.51, HBA 9, HBD 0, PSA 83.52, QED 0.62
Compound (SMILES): CCN(CCCCNC(=O)c1cc(O)c(C(=O)NCCCCN(CC)Cc2ccccc2)cc1O)Cc1ccccc1
InChIKey: JKEZMFKTWWDUCW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) self-induced aggregation after 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 574.77, ALogP 5.16, HBA 6, HBD 4, PSA 105.14, QED 0.12
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1cccc(Cl)c1Cl.Cl
InChIKey: JEMQTHDWBCYAAO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D4 receptor stably expressed in HEK cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2011 nM (pChEMBL 5.699999809265137)
Descriptors: MW 510.51, ALogP 7.08, HBA 3, HBD 1, PSA 45.23, QED 0.26
Compound (SMILES): O=C(O)C1CC1COc1ccc(-c2ccc(-c3nc4cc(Cl)ccc4[nH]3)cn2)cn1
InChIKey: JKCCOSPNBZCSBI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 18980 nM (pChEMBL 4.71999979019165)
Descriptors: MW 420.86, ALogP 4.44, HBA 5, HBD 2, PSA 100.99, QED 0.48
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4cnn(C)c4)c3)sc2n1
InChIKey: RBMYFOMIOUBJMX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 475.62, ALogP 2.97, HBA 8, HBD 3, PSA 101.1, QED 0.4
Compound (SMILES): Cc1ccc2ccnc(N3CCN(CCCNc4cc(=O)oc5ccccc45)CC3)c2c1
InChIKey: DKZYVEZVWVWHER-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 428.54, ALogP 4.27, HBA 6, HBD 1, PSA 61.61, QED 0.37
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(P(C)(=O)OCC)c2)o1
InChIKey: UDNOBGQQYHJWJT-IMUJXVLNSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 507.52, ALogP 3.36, HBA 7, HBD 3, PSA 138.18, QED 0.08
Compound (SMILES): CN(Cc1ccccc1)C(=O)[S-].[Na+]
InChIKey: CTLOQNJPPBSNOP-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 181.26, ALogP 2.17, HBA 1, HBD 1, PSA 20.31, QED 0.69
Compound (SMILES): CCCCCc1ccc(C#Cc2ccc(C(=O)N3C[C@@H](O)C[C@H]3C(=O)NO)cc2)cc1
InChIKey: HMXFQXRHTFBPFX-GOTSBHOMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 420.51, ALogP 2.9, HBA 4, HBD 3, PSA 89.87, QED 0.29
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(=O)c2ccccc12
InChIKey: PWDQQZDAXPXYEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic CA 1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 315.35, ALogP 1.34, HBA 5, HBD 1, PSA 95.05, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(OC)c3)ncc2C(F)(F)F)c1
InChIKey: YBWXACZKNLLYFI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase domain L858R/T790M mutant (unknown origin) by enzyme kinetic assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 555.56, ALogP 4.78, HBA 8, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: WCVADMMTKPDIQR-JBVQSGAQSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 3888.39
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: HKOQPOOHYNZDKK-PITCCTKHSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 888.04, ALogP -1.82, HBA 11, HBD 12, PSA 331.74, QED 0.03
Compound (SMILES): CCCCN(c1nc2cc(NC(N)=O)ccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: VIQGYPGUMPQHII-QGZVFWFLSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97468
Assay: Inhibition of chemR23 expressed in mouse BA/F3 cells assessed as reduction in chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by chemerin addition
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 496.58, ALogP 5.53, HBA 7, HBD 3, PSA 138.85, QED 0.24
Compound (SMILES): CC(C)CN(CC(C)C)C(=O)[S-].[Na+]
InChIKey: OMKUXMFIVVUYSN-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 189.32, ALogP 2.65, HBA 1, HBD 1, PSA 20.31, QED 0.67
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: HLTLYKPFSSMNIF-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length p110delta/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by ADP-glo assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 542.56, ALogP 4.65, HBA 8, HBD 1, PSA 112.53, QED 0.36
Compound (SMILES): Cc1cc(C)cc(Nc2cccc(-c3c(C)nnn3C3CCN(C(=N)N)CC3)n2)c1
InChIKey: KEWZHLXKQSXXAR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 bromodomain 2 long isoform (K333 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 404.52, ALogP 3.54, HBA 6, HBD 3, PSA 108.74, QED 0.45
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cccc(O)c1
InChIKey: WWCAAHMAKKZECY-LJWNLINESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOR expressed in CHO cells co-expressing C-terminally modified Galphaqi5 assessed as induction of calcium mobilization by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 571.68, ALogP 1.19, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccccc2)s1
InChIKey: IKHBDGXOKFWUEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of EC80 CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.82, ALogP 5.71, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): Nc1nn(-c2ccc3cn[nH]c3c2)c2cc(-c3ccnn3Cc3ccc(Cl)cc3Cl)cnc12
InChIKey: ZTSBSKOYWGNDHO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human liver microsome CYP2C19 using S-mephenytoin as substrate incubated for 5 to 20 mins by LC-MS/MS analysis
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.34, ALogP 5.1, HBA 7, HBD 2, PSA 103.23, QED 0.37
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4OC[C@@H]23)CC1
InChIKey: USEIONJENDBBQE-KBLCWGLDSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Activity at RORalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 655.56, ALogP 5.67, HBA 5, HBD 1, PSA 100.98, QED 0.33
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(S(=O)(=O)N(C)C)c2)o1
InChIKey: MSEDVICEIMASIV-GOSISDBHSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 508.6, ALogP 2.04, HBA 7, HBD 3, PSA 149.26, QED 0.12
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)c3ccncc3)sc2n1
InChIKey: NWKOPKQTNBRZJB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation activity at rat M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.36, ALogP 3.12, HBA 5, HBD 1, PSA 68.87, QED 0.73
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc3cn(C)nc3c2)o1
InChIKey: QXIDCNSDUSRHQW-GOSISDBHSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 455.52, ALogP 2.68, HBA 7, HBD 3, PSA 129.7, QED 0.13
Compound (SMILES): CC[C@]12CCCN(C(=O)c3cccc(Br)c3)CCc3c(n(c4ccccc34)C(=O)C1)[C@@H]2OC
InChIKey: CHODJULWLMPNCK-BDYUSTAISA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human Gq-coupled HRH1 expressed in CHOK1 cells assessed as inhibition in Orexin A-induced beta-arrestin 2 recruitment incubated for 30 mins followed by Orexin A addition and measured after 90 or 180 mins by pathhunter beta-arrestin assay
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 509.44, ALogP 6.01, HBA 4, HBD 0, PSA 51.54, QED 0.43
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(OCCCN(C)Cc3ccccc3)cc2)cc1
InChIKey: AVLYOEWIQRRNRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 505.61, ALogP 7.24, HBA 5, HBD 0, PSA 51.91, QED 0.14
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(ccc4oc5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5c(=O)c43)c2)[nH]1)C(C)C
InChIKey: NJOWHLVATMHCMF-XAHXWSECSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A Y93H mutant in HCV genotype 1a assessed as decrease in viral replication
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 830.94, ALogP 6.97, HBA 10, HBD 4, PSA 204.85, QED 0.08
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4c(F)ccc(NCC5(F)CCNCC5)c4n3)nnc21
InChIKey: HWMYTSVQLOTTGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 in human NCI-H1299 cells assessed as reduction in BAD phosphorylation at Ser-112 residue incubated for 4 hrs by ELISA
Measurement: EC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 466.5, ALogP 2.81, HBA 9, HBD 2, PSA 92.5, QED 0.47
Compound (SMILES): CCCC[C@H](N)C(=O)NNc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1
InChIKey: ZWCJCHLBYMDNAF-XCZPVHLTSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Competitive inhibition of human recombinant ERAP1 expressed in baculovirus infected sf9 cells using L-AMC as substrate incubated for 5 to 10 mins by Michaelis-Menten analysis
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 541.65, ALogP 4.21, HBA 6, HBD 5, PSA 138.34, QED 0.13
Compound (SMILES): Oc1ccc2c(c1)C(c1ccc(O[C@H]3CCN(CCCF)C3)cc1)=C(c1ccc(F)cc1Cl)CCC2
InChIKey: INIXJZYQQPVXOX-VWLOTQADSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 510.02, ALogP 7.29, HBA 3, HBD 1, PSA 32.7, QED 0.36
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCN4CCCCC4)ccc3C2=O)cc1
InChIKey: ITHOQDYOXKNLHE-CAPFRKAQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 407.51, ALogP 4.61, HBA 5, HBD 0, PSA 48, QED 0.5
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCCCCCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: UHWBIGHOUUDZJQ-KYJUHHDHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]DHA from beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes measured after 90 mins by scintillation counting analysis
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 528.78, ALogP 5.29, HBA 6, HBD 4, PSA 82.98, QED 0.16
Compound (SMILES): C[C@@H](Nc1c(C(N)=O)cnc2ccc(C#N)cc12)c1ccc(Cl)cc1
InChIKey: CEUPOOINALBZRR-LLVKDONJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of C-terminal FLAG-tagged recombinant mTOR (1362 to 2549 residues) (unknown origin) using Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2 as substrate after 90 mins by AlphaScreen assay
Measurement: IC50 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 350.81, ALogP 4.03, HBA 4, HBD 2, PSA 91.8, QED 0.74
Compound (SMILES): NC(=O)c1c(-c2ccc3scnc3c2)nn2c1N[C@H]1C[C@H](C[C@@H]1O)C2
InChIKey: IYLHBITVRJLWLH-QRTLGDNMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His-tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide as substrate after 90 mins by HTRF assay
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.42, ALogP 1.82, HBA 7, HBD 3, PSA 106.06, QED 0.65
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: RUYMDOGBHBEVHI-BHIFYINESA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 602.64, ALogP 2.62, HBA 8, HBD 6, PSA 215.58, QED 0.05
Compound (SMILES): C[C@@H]1CN(Cc2cc3nc(C(N)=O)cc(-c4ccc(F)cc4)c3s2)C[C@H](C)O1
InChIKey: CGOSJAXPXSHPEA-BETUJISGSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1R expressed in Trex293 cells assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 2.6 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.49, ALogP 3.81, HBA 5, HBD 1, PSA 68.45, QED 0.72
Compound (SMILES): COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIKey: JVPMJFUBODFGNB-FWPDKWGDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]somatostatin from human SSTR3 expressed in CHO-K1 cell membranes after 120 mins
Measurement: Kd = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1786.58
Compound (SMILES): S=C1Sc2cccc(Br)c2C2=NCCN12
InChIKey: QSRDMFWIKLRMOW-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6/SUMO-tagged/C-terminal SII-tagged HDAC4 expressed in Escherichia coli BL21 DE3 using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 299.22, ALogP 2.9, HBA 3, HBD 0, PSA 15.6, QED 0.69
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC3CC3)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]32)cc1
InChIKey: CMXFWOYVQQMVBK-XVFXGUTESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO-K1 cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 1487 nM (pChEMBL 5.829999923706055)
Descriptors: MW 471.69, ALogP 6.12, HBA 3, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)[C@H](CCc1c[nH]c3cc(C)ccc13)N(C=O)CC2
InChIKey: OIDQRHGTWLIKKZ-NRFANRHFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A catalytic domain using [3H]cGMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.47, ALogP 4.18, HBA 3, HBD 1, PSA 54.56, QED 0.65
Compound (SMILES): C=CCc1ccccc1OCC(O)CNCCOCCOCCOCCOCCNC(=O)CCCCCC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21
InChIKey: NTXACQPGPUKHBT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human recombinant beta2 adrenoreceptor expressed in CHOK1 cells incubated for 30 mins by HTRF
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1267.57
Compound (SMILES): Cn1cnc2c(NCCc3ccccc3)nc(C#Cc3ccc(Cl)s3)nc21
InChIKey: BSQOPKHFOQKBEZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant human A1 receptor expressed in CHO cell membranes
Measurement: Ki = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 393.9, ALogP 4.13, HBA 6, HBD 1, PSA 55.63, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC1(c2ccccc2)CCNCC1)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: WVDRQWQWTYGMCQ-WMXJXTQLSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 647.85, ALogP 4.57, HBA 8, HBD 6, PSA 171.32, QED 0.07
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C)c(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: HOSZYAKZPYGGQV-UYAOXDASSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 487.55, ALogP 3.58, HBA 6, HBD 4, PSA 149.18, QED 0.1
Compound (SMILES): CCN1C[C@H]2N(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC[C@@]2(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21
InChIKey: NXUBBEJNBJAHRO-BKNJMBQISA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Activity at RORalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 682.63, ALogP 6.12, HBA 5, HBD 1, PSA 94.99, QED 0.29
Compound (SMILES): O=C(O)C12CCC(C(=O)N3CC[C@@]4(S(=O)(=O)c5ccc(F)cc5)c5ccc(C(F)(C(F)(F)F)C(F)(F)F)cc5CC[C@@H]34)(CC1)CC2
InChIKey: FLJYXIWKPNZXTJ-LJJHVHFXSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Activity at RORalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 679.63, ALogP 6.76, HBA 4, HBD 1, PSA 91.75, QED 0.28
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1[C@H](Nc1ccc(Cl)cc1)CC2
InChIKey: MDRXOFSNECSECW-HXUWFJFHSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to human recombinant BRD3 BD2 (306 to 417 residues) by fluorescence polarization assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 404.91, ALogP 4.73, HBA 6, HBD 1, PSA 60.56, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(C)nn2-c2cccc(C(=O)NCCCCc3ccccc3)c2)cc1
InChIKey: VRGNBSSEYVVJPJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by NADPH-generating system addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 24070 nM (pChEMBL 4.619999885559082)
Descriptors: MW 440.55, ALogP 5, HBA 5, HBD 1, PSA 69.04, QED 0.37
Compound (SMILES): NC1=NC(CC(=O)O)CN1
InChIKey: FJESSDHMDUSARB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting method
Measurement: IC50 = 96900 nM (pChEMBL 4.010000228881836)
Descriptors: MW 143.15, ALogP -1.25, HBA 4, HBD 3, PSA 87.71, QED 0.45
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)cn1)NO
InChIKey: MTOQNLGMTJOJOF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 450.33, ALogP 4.53, HBA 8, HBD 4, PSA 116.99, QED 0.2
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: SYYQNYIBIFOCPS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 JH1 domain (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.45, ALogP 2.87, HBA 7, HBD 3, PSA 113.08, QED 0.57
Compound (SMILES): Cn1cncc1[C@@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1
InChIKey: HEUVRFNVTLGKMZ-AREMUKBSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000736a SIGMAR1
Measurement: Ki = 91.64 nM (pChEMBL 7.039999961853027)
Descriptors: MW 504.47, ALogP 5.04, HBA 7, HBD 1, PSA 104.09, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Affinity Biochemical interaction (KdELECT (DiscoverX)) EUB0000703a TEK
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): Brc1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1.Cl
InChIKey: FTVVNLRUNUGQAH-DCJTZURGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX -2 by colorimetric inhibitor screening assay kit method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 553.46, ALogP 6.48, HBA 7, HBD 1, PSA 77.22, QED 0.18
Compound (SMILES): OC[C@H]1CC[C@H](c2ccc(O)cc2)CC1
InChIKey: MUGVHYZIUXNFTE-XYPYZODXSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human GST-tagged estrogen receptor beta ligand binding domain assessed as coactivator peptide PGC1a recruitment by TR-FRET assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 206.28, ALogP 2.66, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): Cc1cc(-c2cnc3ccn(Cc4ncco4)c3c2)ccc1F
InChIKey: HKJPMNDKQPARAT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 307.33, ALogP 4.19, HBA 4, HBD 0, PSA 43.85, QED 0.57
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)[nH]c(N)nc21
InChIKey: LKTMOYWRSHXEPO-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 688.44, ALogP -1.88, HBA 20, HBD 7, PSA 315.66, QED 0.12
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4c(F)c(F)cc(NCC5(F)CCNCC5)c4n3)nnc21
InChIKey: MSNPLCILYPRIGG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 484.49, ALogP 2.95, HBA 9, HBD 2, PSA 92.5, QED 0.46
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1
InChIKey: VCYDVXQTBGTYDR-PPBHMWLHSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 410.3, ALogP 3.88, HBA 5, HBD 3, PSA 86.86, QED 0.37
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3c(Nc4ccccc4)ccc(c23)C1=O)NO
InChIKey: HNNSHRLHFRPHCC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 (1 to 482 residues) expressed in sf21 cells using RHK-K(Ac)-AMC as substrate by fluorimetric assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 417.46, ALogP 4.25, HBA 5, HBD 3, PSA 98.74, QED 0.22
Compound (SMILES): Cc1nc(N)nc(N[C@@H](C)c2nc3cccc(NCc4ccc(C(=O)NO)cc4)c3c(=O)n2-c2ccccc2)c1C#N
InChIKey: ZMFSLMFEFNPUMJ-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 561.61, ALogP 3.84, HBA 11, HBD 5, PSA 183.87, QED 0.14
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2sccc12
InChIKey: BZOHNBPENFNYSI-ONEGZZNKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam substrate incubated for 10 mins in presence of NADPH
Measurement: IC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 574.73, ALogP 5.36, HBA 9, HBD 2, PSA 134.23, QED 0.27
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1ccc(Br)cc1
InChIKey: HHVNBOHWALFNHB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2B expressed in CHO cells assessed as suppression of NECA-induced decrease of cAMP accumulation by Glo-sensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.14, ALogP 3.93, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: MHZUZIALEUTHIU-JLHYYAGUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)Nc3ccc4ncsc4c3)n(-c3ccccc3)n2)cc1C
InChIKey: UHBHMCUEAHAUJJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of spin-labelled adenine nucleotide interaction with human P-gp expressed in Escherichia coli BL21 (DE3) assessed as apparent dissociation constant by ESR analysis (Rvb = 36.5 +/- 3.6 uM)
Measurement: Kd = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 541.7, ALogP 6.38, HBA 7, HBD 2, PSA 88.91, QED 0.24
Compound (SMILES): NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
InChIKey: YSJCFXZRFFIJTM-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 386.52, ALogP 1.82, HBA 6, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): Cc1cc(OCc2nc(N)nc(N3CCN(C)CC3)n2)ccc1Cl
InChIKey: CCISGKKJVBOKKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 1 hr by radioligand binding assay
Measurement: Ki = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 348.84, ALogP 1.75, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): O=c1[nH]c2ccc(-n3nnc4cnc(-c5ccnn5Cc5ccc(Cl)cc5Cl)cc43)cc2[nH]1
InChIKey: WDWCVOWLRWDIJN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human liver microsome CYP2C19 using S-mephenytoin as substrate incubated for 5 to 20 mins by LC-MS/MS analysis
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.32, ALogP 4.2, HBA 7, HBD 2, PSA 110.07, QED 0.4