lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC3CCCCC3)n2)cc1Br
InChIKey: QHKXMFBRQDFRSF-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of tracer K5 binding to NanoLuc-fused CSNK1E (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 624.38, ALogP 5.24, HBA 7, HBD 3, PSA 108.48, QED 0.31
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cn(C)c5ncccc45)n3)cc2)CC1
InChIKey: KXWJHAJGDMNFNU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 R595_E596insEY mutant (unknown origin) incubated for 120 mins by ADP-glo based luminescence assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 427.51, ALogP 3.44, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): CC1(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)NC(=O)NC1=O
InChIKey: XZMNHVVTOKEKOE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In Vitro Assay: MMP2: Protocol 1: The basis for the assay is the cleavage of the substrate 520 MMP fret substrate XV (Anaspec, Catalog #: AS-60582-01) by human MMP2 (R&D SYSTEMS INC. Systems Inc., Cat #902-MP).For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Tris pH 7.5, 10 mM, CaCl2, 150 mM NaCl, 0.05% Brij35) containing preactivated MMP2 (0.0125 ng/μL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). Human MMP2 is preactivated by incubated the enzyme in the same buffer complemented with 1 mM freshly prepared p-Aminophenylmercuric acetate (AMPA) for 1 hour at 37° C.The reaction is initiated by adding to the assay plate 520 MMP fret substrate XV (10 μL, 4 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 30 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 399.28, ALogP 2.02, HBA 4, HBD 2, PSA 81.75, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CCC(=O)NCCCNC(=O)NC(=N)NCCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: GAVPOEVMKIHXBX-KHVQSSSXSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in HEK293T-ARRB1 cells assessed as stimulation of beta-arrestin 1 recruitment by multimode plate reader
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1180.34
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)NC(=O)NCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YBRHKRVQGIMIIY-KHVQSSSXSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in HEK293T-ARRB1 cells assessed as stimulation of beta-arrestin 1 recruitment by multimode plate reader
Measurement: EC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1198.36
Compound (SMILES): Fc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: LCJSVVCXJQEDOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@@]4(COC(C)=O)C(=O)OC
InChIKey: QBHALCZZZWCCLV-XIPRXZKPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse HA-tagged mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 15 mins by Glo-sensor reagent based assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.47, ALogP 2.79, HBA 6, HBD 0, PSA 68.2, QED 0.58
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: CEAPZJWXJWNRMC-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using 11 uM Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate incubated for 1 hr in presence of 400 uM NAD+ by fluorescence based analysis
Measurement: IC50 = 48570 nM (pChEMBL 4.309999942779541)
Descriptors: MW 460.56, ALogP 2.01, HBA 8, HBD 5, PSA 137.5, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CCCN2CCN(c3ccccn3)CC2)cc1.O=C(O)C(=O)O
InChIKey: LIMCWIAJWFVKMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 366.47, ALogP 2.83, HBA 5, HBD 1, PSA 65.54, QED 0.76
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: SREQHVVABVWCKT-APWZRJJASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-SCH23390 from D3 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 412.92, ALogP 4.35, HBA 4, HBD 2, PSA 63.35, QED 0.51
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: CRZIGHVWJFDSFR-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Inhibition of NanoLuc-fused SLK (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.32, ALogP 2.05, HBA 5, HBD 2, PSA 91.22, QED 0.84
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1cccc(F)c1
InChIKey: FFKSIHLRCNTALR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human histamine D2L receptor receptor expressed in HEK293T cells co-expressing ELucC by beta arrestin2 recruitment assay
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 378.48, ALogP 2.48, HBA 4, HBD 4, PSA 118.42, QED 0.35
Compound (SMILES): CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C.Cl
InChIKey: PXFDVONNVFXYEP-MCJVGQIASA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of OATP1B3 (unknown origin) expressed in HEK293 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.47, ALogP 2.14, HBA 5, HBD 2, PSA 86.35, QED 0.71
Compound (SMILES): COc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: ZHHFTZVFFWFQPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 1.49, HBA 4, HBD 2, PSA 53.18, QED 0.88
Compound (SMILES): COc1cccc(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)c1OC
InChIKey: NDXDTKKYWMJWOB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped-flow assay
Measurement: Ki = 6.15 nM (pChEMBL 8.210000038146973)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): Cc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: DZSVIKVOAPBNLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor (unknown origin)
Measurement: Ki = 3293 nM (pChEMBL 5.480000019073486)
Descriptors: MW 256.35, ALogP 2.18, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): O=C1c2cc(Cl)ccc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: BODKZKXTTLFUIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 355.87, ALogP 3.3, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): Cc1c(C2(c3ccc(C(F)(F)F)c(C#N)c3)CC2)c[nH]c1C(=O)NC(C)c1nc[nH]n1
InChIKey: QOYSJYDAYLKBNM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by UPLC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.42, ALogP 3.9, HBA 4, HBD 3, PSA 110.25, QED 0.57
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12
InChIKey: SHDGEOLPEYTGCG-FQEVSTJZSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.86, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.44
Compound (SMILES): CC1(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)NC(=O)NC1=O
InChIKey: XZMNHVVTOKEKOE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In Vitro Assay: MMP2: Protocol 2: The basis for the assay is the cleavage of the substrate 390 MMP FRET substrate I (Anaspec, Catalog n#: AS-27076) by human MMP2 (R&D SYSTEMS INC., Cat #902-MP).For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (45 mM Tris pH 7.5, 9 mM CaCl2, 135 mM NaCl, 0.045% Brij35) containing MMP2 (0.03 ng/L) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 390 MMP FRET substrate I (10 μL, 2.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 30 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.28, ALogP 2.02, HBA 4, HBD 2, PSA 81.75, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CCC(=O)NCCCNC(=O)NC(=N)NCCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: GAVPOEVMKIHXBX-KHVQSSSXSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in HEK293T-ARRB1 cells assessed as stimulation of beta-arrestin 1 recruitment by multimode plate reader
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1180.34
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)NC(=O)NCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YBRHKRVQGIMIIY-KHVQSSSXSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in HEK293T-ARRB2 cells assessed as stimulation of beta-arrestin 2 recruitment by multimode plate reader
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1198.36
Compound (SMILES): Fc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: LCJSVVCXJQEDOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin)
Measurement: Ki = 2127 nM (pChEMBL 5.670000076293945)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@@]4(COC(C)=O)C(=O)OC
InChIKey: QBHALCZZZWCCLV-XIPRXZKPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse FLAG-tagged kappa opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 15 mins by Glo-sensor reagent based assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 394.47, ALogP 2.79, HBA 6, HBD 0, PSA 68.2, QED 0.58
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: CEAPZJWXJWNRMC-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate incubated for 1 hr in presence of 800 uM NAD+ by fluorescence based analysis
Measurement: IC50 = 17510 nM (pChEMBL 4.760000228881836)
Descriptors: MW 460.56, ALogP 2.01, HBA 8, HBD 5, PSA 137.5, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CCCN2CCN(c3ccccn3)CC2)cc1.O=C(O)C(=O)O
InChIKey: LIMCWIAJWFVKMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 366.47, ALogP 2.83, HBA 5, HBD 1, PSA 65.54, QED 0.76
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: SREQHVVABVWCKT-APWZRJJASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-LSD from 5HT1A receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 412.92, ALogP 4.35, HBA 4, HBD 2, PSA 63.35, QED 0.51
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: CRZIGHVWJFDSFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C098
Assay: Inhibition of NanoLuc-fused DCAMKL3 (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.32, ALogP 2.05, HBA 5, HBD 2, PSA 91.22, QED 0.84
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1cccc(F)c1
InChIKey: FFKSIHLRCNTALR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human histamine D3 receptor receptor expressed in HEK293T cells co-expressing ELucC by beta arrestin2 recruitment assay
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 378.48, ALogP 2.48, HBA 4, HBD 4, PSA 118.42, QED 0.35
Compound (SMILES): CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QYYZXEPEVBXNNA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Scintillation Proximity Assay (SPA: The scintillation proximity assay (SPA) was run in white polystyrene flat-bottom 384-well plates (Greiner, cat. No. 781075). Assays were carried out in 40 i1 reaction volumes. Various concentrations of test ligands in 0.4 microlitres of DMSO were added to assay plates using an acoustic liquid dispenser. 4 nM purified Nâ(HN)6-GST-TCS-hRORÎ³ (258-518) was mixed with 40 micrograms Yttrium oxide (YOx) glutathione SPA imaging beads in assay buffer (20 mM Tris, 150 mM NaCl, 10% Glycerol, 0.25% CHAPS, 1 mM TCEP) prior to adding 30 microlitres to test ligands. Assay plates were incubated for one hour at room temperature before adding 10 microlitres tritiated 2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide to test plates in assay buffer (final concentration, 25 nM). Test plates were incubated for 16 hours and read using a LEADseeker Multimodality imaging instrument.
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 524.44, ALogP 3.44, HBA 5, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C.Cl
InChIKey: PXFDVONNVFXYEP-MCJVGQIASA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: Inhibition of OAT1 (unknown origin) expressed in HEK293 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.47, ALogP 2.14, HBA 5, HBD 2, PSA 86.35, QED 0.71
Compound (SMILES): COc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: ZHHFTZVFFWFQPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin)
Measurement: Ki = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 258.32, ALogP 1.49, HBA 4, HBD 2, PSA 53.18, QED 0.88
Compound (SMILES): COc1cccc(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)c1OC
InChIKey: NDXDTKKYWMJWOB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped-flow assay
Measurement: IC50 = 5.59 nM (pChEMBL 8.25)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): Cc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: DZSVIKVOAPBNLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5HT1E receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 256.35, ALogP 2.18, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): O=C1c2cc(Cl)ccc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: BODKZKXTTLFUIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 355.87, ALogP 3.3, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12
InChIKey: SHDGEOLPEYTGCG-FQEVSTJZSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.86, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.44
Compound (SMILES): CC1(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)NC(=O)NC1=O
InChIKey: XZMNHVVTOKEKOE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In Vitro Assay: MMP-13:The basis for the assay is the cleavage of the substrate 390 MMP FRET Substrate I (Anaspec Cat # AS-27076) by human MMP13 (Chemicon, Cat #CC068).For the dose response (10 point), 4 μL of a dilution series of compound (20 μM highest concentration, 1/5 dilution in water), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Tris pH7.5, 150 mM NaCl, 10 mM CaCl2, 0.05% CHAPS, 5 μM ZnCl2) containing MMP13 (0.01 ng/IL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). Human MMP13 is preactivated by incubated the enzyme in the same buffer complemented with 1 mM freshly prepared p-Aminophenylmercuric acetate (AMPA) for 1 hour at 37° C.The reaction is initiated by adding to the assay plate 390 MMP FRET Substrate I (10 μL, 2.5 μM) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 45 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.28, ALogP 2.02, HBA 4, HBD 2, PSA 81.75, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CCC(=O)NCCCNC(=O)NC(=N)NCCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: GAVPOEVMKIHXBX-KHVQSSSXSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in HEK293T-ARRB2 cells assessed as stimulation of beta-arrestin 2 recruitment by multimode plate reader
Measurement: EC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1180.34
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)NC(=O)NCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YBRHKRVQGIMIIY-KHVQSSSXSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 by calcium aequorin assay
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1198.36
Compound (SMILES): Fc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: LCJSVVCXJQEDOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@@]4(COC(C)=O)C(=O)OC
InChIKey: QBHALCZZZWCCLV-XIPRXZKPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse FLAG-tagged kappa opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 15 mins by Glo-sensor reagent based assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.47, ALogP 2.79, HBA 6, HBD 0, PSA 68.2, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CCCN2CCN(c3ccccn3)CC2)cc1.O=C(O)C(=O)O
InChIKey: LIMCWIAJWFVKMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 366.47, ALogP 2.83, HBA 5, HBD 1, PSA 65.54, QED 0.76
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: SREQHVVABVWCKT-APWZRJJASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-LSD from 5HT1A receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 412.92, ALogP 4.35, HBA 4, HBD 2, PSA 63.35, QED 0.51
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: CRZIGHVWJFDSFR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of NanoLuc-fused GSK3A (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.32, ALogP 2.05, HBA 5, HBD 2, PSA 91.22, QED 0.84
Compound (SMILES): CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C.Cl
InChIKey: PXFDVONNVFXYEP-MCJVGQIASA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: Inhibition of OAT3 (unknown origin) expressed in HEK293 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.47, ALogP 2.14, HBA 5, HBD 2, PSA 86.35, QED 0.71
Compound (SMILES): COc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: ZHHFTZVFFWFQPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 1.49, HBA 4, HBD 2, PSA 53.18, QED 0.88
Compound (SMILES): Cc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: DZSVIKVOAPBNLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 3617 nM (pChEMBL 5.440000057220459)
Descriptors: MW 256.35, ALogP 2.18, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): O=C1c2cc(Cl)ccc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: BODKZKXTTLFUIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 355.87, ALogP 3.3, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12
InChIKey: SHDGEOLPEYTGCG-FQEVSTJZSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.86, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.44
Compound (SMILES): CC1(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)NC(=O)NC1=O
InChIKey: XZMNHVVTOKEKOE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: In Vitro Assay: MMP-14:The basis for the assay is the cleavage of the substrate 390 MMP FRET Substrate I (Anaspec Cat # AS-27076) by human MMP14 (Biomol, Cat #SE-259).For the dose response (10 point), 4 μL of a dilution series of compound 2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM MOPS pH7, 5 mM CaCl2, 1 μM ZnCl2, 0.1% Brij-35) containing MMP14 (0.05 ng/μL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 390 MMP FRET Substrate I (10 μL, 2.5 μM) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 60 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.28, ALogP 2.02, HBA 4, HBD 2, PSA 81.75, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CCC(=O)NCCCNC(=O)NC(=N)NCCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: GAVPOEVMKIHXBX-KHVQSSSXSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 by calcium aequorin assay
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1180.34
Compound (SMILES): Fc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: LCJSVVCXJQEDOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor (unknown origin)
Measurement: Ki = 1955 nM (pChEMBL 5.710000038146973)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@@]4(COC(C)=O)C(=O)OC
InChIKey: QBHALCZZZWCCLV-XIPRXZKPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at mouse FLAG-tagged delta opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 15 mins by Glo-sensor reagent based assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 394.47, ALogP 2.79, HBA 6, HBD 0, PSA 68.2, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CCCN2CCN(c3ccccn3)CC2)cc1.O=C(O)C(=O)O
InChIKey: LIMCWIAJWFVKMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 366.47, ALogP 2.83, HBA 5, HBD 1, PSA 65.54, QED 0.76
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: SREQHVVABVWCKT-APWZRJJASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-LSD from 5HT2A receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 412.92, ALogP 4.35, HBA 4, HBD 2, PSA 63.35, QED 0.51
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: CRZIGHVWJFDSFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of NanoLuc-fused TLK2 (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.32, ALogP 2.05, HBA 5, HBD 2, PSA 91.22, QED 0.84
Compound (SMILES): CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QYYZXEPEVBXNNA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Scintillation Proximity Assay (SPA: The scintillation proximity assay (SPA) was run in white polystyrene flat-bottom 384-well plates (Greiner, cat. No. 781075). Assays were carried out in 40 i1 reaction volumes. Various concentrations of test ligands in 0.4 microlitres of DMSO were added to assay plates using an acoustic liquid dispenser. 4 nM purified Nâ(HN)6-GST-TCS-hRORÎ³ (258-518) was mixed with 40 micrograms Yttrium oxide (YOx) glutathione SPA imaging beads in assay buffer (20 mM Tris, 150 mM NaCl, 10% Glycerol, 0.25% CHAPS, 1 mM TCEP) prior to adding 30 microlitres to test ligands. Assay plates were incubated for one hour at room temperature before adding 10 microlitres tritiated 2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide to test plates in assay buffer (final concentration, 25 nM). Test plates were incubated for 16 hours and read using a LEADseeker Multimodality imaging instrument.
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 524.44, ALogP 3.44, HBA 5, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C.Cl
InChIKey: PXFDVONNVFXYEP-MCJVGQIASA-N
Target: POU domain, class 2, transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14859
Assay: Inhibition of OCT1 (unknown origin) expressed in HEK293 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.47, ALogP 2.14, HBA 5, HBD 2, PSA 86.35, QED 0.71
Compound (SMILES): COc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: ZHHFTZVFFWFQPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 1.49, HBA 4, HBD 2, PSA 53.18, QED 0.88
Compound (SMILES): Cc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: DZSVIKVOAPBNLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin)
Measurement: Ki = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 256.35, ALogP 2.18, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): O=C1c2cc(Cl)ccc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: BODKZKXTTLFUIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 355.87, ALogP 3.3, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12
InChIKey: SHDGEOLPEYTGCG-FQEVSTJZSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.86, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.44
Compound (SMILES): Fc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: LCJSVVCXJQEDOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to 5HT4 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@@]4(COC(C)=O)C(=O)OC
InChIKey: QBHALCZZZWCCLV-XIPRXZKPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at mouse FLAG-tagged delta opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 15 mins by Glo-sensor reagent based assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.47, ALogP 2.79, HBA 6, HBD 0, PSA 68.2, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CCCN2CCN(c3ccccn3)CC2)cc1.O=C(O)C(=O)O
InChIKey: LIMCWIAJWFVKMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 366.47, ALogP 2.83, HBA 5, HBD 1, PSA 65.54, QED 0.76
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: SREQHVVABVWCKT-APWZRJJASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-LSD from 5HT2A receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 412.92, ALogP 4.35, HBA 4, HBD 2, PSA 63.35, QED 0.51
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: CRZIGHVWJFDSFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: O00506
Assay: Inhibition of NanoLuc-fused YSK1 (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.32, ALogP 2.05, HBA 5, HBD 2, PSA 91.22, QED 0.84
Compound (SMILES): CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QYYZXEPEVBXNNA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: FRET Assay: The assay was run in black 384 well plates (Greiner cat no: 784900). Various concentrations of test ligands in 0.1 microlitres DMSO were dispensed to assay plates using an Echo acoustic dispenser. Two pre-mixes were prepared and incubated for 1 h at room temp in the dark. Pre-mix 1 comprised 100 nM Protein (Biotinylated HN-Avi-MBP-TCS-hRORÎ³ (258-518)) and 60 nM Streptavidin APC in assay buffer, 50 mM MOPS pH7.4, 50 mM KF, 0.003% (w/v) CHAPS, 10 mM DTT and 0.01% (w/v) BSA and pre-mix 2 comprised 160 nM biotinylated SRC-1 peptide (NCOA1-677-700) and 20 nM Europium-W8044 labelled Streptavidin in assay buffer. Five microlitres of pre-mix 2 was dispensed to assay plates containing 0.1 microlitres of test compound and was incubated for 15 minutes prior to adding five microlitres of pre-mix 1. Plates were incubated at room temperature for 1 hour in the dark, prior to reading in a Pherastar multi-mode plate reader using HTRF filter set (ex 320, em 612 and 665). The FRET signal at 665 nm was divided by the signal at 612 nm and multiplied by 10,000 to generate a signal ratio value for each well. The raw data was transformed to % effect using the equation:Compound % effect=100*[(Xâmin)/(maxâmin)],where X represents the normalized value for the compound based on the Min (vehicle) and Max (reference compound) inhibition control.
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 524.44, ALogP 3.44, HBA 5, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C.Cl
InChIKey: PXFDVONNVFXYEP-MCJVGQIASA-N
Target: POU domain, class 2, transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09086
Assay: Inhibition of OCT2 (unknown origin) expressed in HEK293 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.47, ALogP 2.14, HBA 5, HBD 2, PSA 86.35, QED 0.71
Compound (SMILES): COc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: ZHHFTZVFFWFQPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to 5HT4 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 1.49, HBA 4, HBD 2, PSA 53.18, QED 0.88
Compound (SMILES): Cc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: DZSVIKVOAPBNLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 1685 nM (pChEMBL 5.769999980926514)
Descriptors: MW 256.35, ALogP 2.18, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): O=C1c2cc(Cl)ccc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: BODKZKXTTLFUIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 355.87, ALogP 3.3, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12
InChIKey: SHDGEOLPEYTGCG-FQEVSTJZSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.86, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.44
Compound (SMILES): Fc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: LCJSVVCXJQEDOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5HT5A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CCCN2CCN(c3ccccn3)CC2)cc1.O=C(O)C(=O)O
InChIKey: LIMCWIAJWFVKMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 366.47, ALogP 2.83, HBA 5, HBD 1, PSA 65.54, QED 0.76
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: SREQHVVABVWCKT-APWZRJJASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-LSD from 5HT2C receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 412.92, ALogP 4.35, HBA 4, HBD 2, PSA 63.35, QED 0.51
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: CRZIGHVWJFDSFR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of NanoLuc-fused CLK4 (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 319.32, ALogP 2.05, HBA 5, HBD 2, PSA 91.22, QED 0.84
Compound (SMILES): COc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: ZHHFTZVFFWFQPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5HT5A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 1.49, HBA 4, HBD 2, PSA 53.18, QED 0.88
Compound (SMILES): Cc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: DZSVIKVOAPBNLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor (unknown origin)
Measurement: Ki = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 256.35, ALogP 2.18, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): O=C1c2cc(Cl)ccc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: BODKZKXTTLFUIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 355.87, ALogP 3.3, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12
InChIKey: SHDGEOLPEYTGCG-FQEVSTJZSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.86, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.44
Compound (SMILES): Fc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: LCJSVVCXJQEDOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor (unknown origin)
Measurement: Ki = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: SREQHVVABVWCKT-APWZRJJASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-LSD from 5HT2C receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 412.92, ALogP 4.35, HBA 4, HBD 2, PSA 63.35, QED 0.51
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: CRZIGHVWJFDSFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Inhibition of biotinylated full-length STK10 expressed in Escherichia coli DH10Bac assessed as transfer of radiolabelled phosphate from ATP by OMNIA enzymatic assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 319.32, ALogP 2.05, HBA 5, HBD 2, PSA 91.22, QED 0.84
Compound (SMILES): COc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: ZHHFTZVFFWFQPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 1.49, HBA 4, HBD 2, PSA 53.18, QED 0.88
Compound (SMILES): Cc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: DZSVIKVOAPBNLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to 5HT4 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 256.35, ALogP 2.18, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12
InChIKey: SHDGEOLPEYTGCG-FQEVSTJZSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.86, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.44
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: SREQHVVABVWCKT-APWZRJJASA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-SCH23390 from D4 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 412.92, ALogP 4.35, HBA 4, HBD 2, PSA 63.35, QED 0.51
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: CRZIGHVWJFDSFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ICK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPZ9
Assay: Inhibition of NanoLuc-fused ICK (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.32, ALogP 2.05, HBA 5, HBD 2, PSA 91.22, QED 0.84
Compound (SMILES): Cc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: DZSVIKVOAPBNLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5HT5A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 256.35, ALogP 2.18, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12
InChIKey: SHDGEOLPEYTGCG-FQEVSTJZSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.86, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.44
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: SREQHVVABVWCKT-APWZRJJASA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-SCH23390 from D4 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 412.92, ALogP 4.35, HBA 4, HBD 2, PSA 63.35, QED 0.51
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: CRZIGHVWJFDSFR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of NanoLuc-fused CDK7 (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.32, ALogP 2.05, HBA 5, HBD 2, PSA 91.22, QED 0.84
Compound (SMILES): Cc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: DZSVIKVOAPBNLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor (unknown origin)
Measurement: Ki = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 256.35, ALogP 2.18, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12
InChIKey: SHDGEOLPEYTGCG-FQEVSTJZSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.86, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.44
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: SREQHVVABVWCKT-APWZRJJASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing GalphaoA preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 412.92, ALogP 4.35, HBA 4, HBD 2, PSA 63.35, QED 0.51
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12
InChIKey: SHDGEOLPEYTGCG-FQEVSTJZSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRB (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.86, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.44