lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: HJRCXGHCPCPVQL-ZKYLREPOSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged NanoLuc luciferase from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: EC50 = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 3373
Compound (SMILES): COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1
InChIKey: HHJSKDRCUMVWKF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) by Z'-LYTE kinase assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 633.66, ALogP 4.41, HBA 12, HBD 2, PSA 165.47, QED 0.14
Compound (SMILES): CN1CC[C@@H](Oc2ccc(F)c(-c3nc4c(o3)C(=O)c3ccccc3C4=O)c2Cl)C1
InChIKey: HXIYHNFNCGXLAU-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rho measured after 0.5 to 3 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.83, ALogP 3.99, HBA 6, HBD 0, PSA 72.64, QED 0.49
Compound (SMILES): COc1cc(OCC2CCCCC2)ccc1C(N)=O
InChIKey: AELPJNFNRYUNNH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human N-terminal 6His-tagged TNKS2 (1030 to 1317 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.34, ALogP 2.75, HBA 3, HBD 1, PSA 61.55, QED 0.89
Compound (SMILES): O=C(COc1ccc(CNCCc2c[nH]c3ccccc23)c(F)c1)NO
InChIKey: XKIAQVQAMMVHRV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 357.39, ALogP 2.52, HBA 4, HBD 4, PSA 86.38, QED 0.28
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=CCC(NCc2ccc(OCC(=O)NO)cc2F)CC1
InChIKey: JWLYQKTWAMWCIV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 423.49, ALogP 4.23, HBA 4, HBD 4, PSA 86.38, QED 0.34
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSC3=C(SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2)C(=O)NC3=O
InChIKey: KXWAHHUIDLURNT-KHKKPXNASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 2150.45
Compound (SMILES): Cl.Oc1c(Cl)cccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: HRZYLPQHKKKITC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 333.22, ALogP 4.42, HBA 2, HBD 3, PSA 48.05, QED 0.62
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)NCC1COc2ccccc2O1
InChIKey: HBQISKIXXNULAI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 359.43, ALogP 3.85, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): Cl.Oc1cc(Br)ccc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIKey: AZZRDMGOVWJYKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 361.21, ALogP 4.01, HBA 2, HBD 3, PSA 48.05, QED 0.61
Compound (SMILES): O=C1NCCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc21
InChIKey: RONAHISFEVHOEE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 419.46, ALogP 2.12, HBA 7, HBD 3, PSA 95.07, QED 0.6
Compound (SMILES): COc1cccc(Cc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2c[nH]cn2)c1
InChIKey: FNFOTRBMKLHQAQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST3 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 5404 nM (pChEMBL 5.269999980926514)
Descriptors: MW 444.51, ALogP 4.44, HBA 5, HBD 2, PSA 84.41, QED 0.35
Compound (SMILES): CCN1CCN(CCC(=O)Nc2nc3c(C)cccc3s2)CC1
InChIKey: XYUYDYYDXPHTQU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from recombinant human GluN2B NMDA receptor (unknown origin) expressed in dexamethasone-induced mouse L-M(TK-) cell after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 332.47, ALogP 2.57, HBA 5, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): COc1cccc2c(C[C@H](NC(=O)Cc3ccccc3)B(O)O)coc12
InChIKey: KJGCIPUFCNTHLB-KRWDZBQOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Determination of Beta5 Activity: Measurement of Beta5 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human constitutive proteasome (1.25 nM) and serial diluted compounds in DMSO (range of concentrations from 30 μM to 15 μM) or controls are incubated for 20 minutes at 25° C. in assay buffer containing 50 mM Tris pH 7.4, 0.03% SDS, 1 mM EDTA and 1% DMSO. The reaction is initiated by the addition of the fluorogenic peptide substrate, Suc-LLVY-AMC (Bachem 1-1395), at a concentration of 40 μM. After 60 minutes of incubation at 37° C., fluorescence intensity is measured at λex=350 nm and λem=450 nm with a fluorescence reader (Perkin Elmer Envision reader or equivalent).
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 353.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: PPLPLBVUEJOBPI-QZCIJFHVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1031.16
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(C(F)(F)F)c2)ccn1
InChIKey: LAHYYLXFCBPDDW-INIZCTEOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinase Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 and ATP) and test compounds in assay buffer (10 mM Tris-HCL pH 7.4, 10 mM MgCl2, 0.01% Tween-20 and 1.0 mM DTT). The reactions were initiated by the combination of bacterially expressed, GST-Xa-hAAK1 with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 μl of 35 mM EDTA buffer to each sample. The reactions were analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product Inhibition data were calculated by comparison to EDTA quenched control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays are ATP, 22 μM; (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2, 1.5 μM; GST-Xa-hAAK1, 3.5 nM; and DMSO, 1.6%. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 395.43, ALogP 4.48, HBA 4, HBD 2, PSA 77.24, QED 0.72
Compound (SMILES): Cc1[nH]c2nnc(C)n2c(=O)c1CC(=O)Nc1ncc(Cc2ccccc2F)s1
InChIKey: DKCQZXASVNYNLW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length phosphorylated HPK1 (unknown origin)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 412.45, ALogP 2.4, HBA 7, HBD 2, PSA 105.04, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)cc2)CC1
InChIKey: VUUCDNZACXXJSO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 429.5, ALogP 3.73, HBA 7, HBD 2, PSA 74.49, QED 0.6
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)/C=C/C(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: NVUXINMOHSPWBH-OUKQBFOZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length C-terminal his-tagged human recombinant HDAC8 (142 to 143 residues) expressed in baculovirus in Sf9 insect cells using Ac-Leu-Gly-Lys (Tfa)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 558.62, ALogP 4.78, HBA 9, HBD 3, PSA 141.87, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: OXXJZVWLYGJXOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 360.35, ALogP 0.83, HBA 5, HBD 2, PSA 134.84, QED 0.78
Compound (SMILES): COc1cccc(C(=O)c2ccc3ccc(C(=O)O)ccc2-3)c1
InChIKey: MXDZTPJJLZSDRV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.32, ALogP 3.73, HBA 3, HBD 1, PSA 63.6, QED 0.75
Compound (SMILES): N#Cc1ccccc1CC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: LYUFCYKQDHPIFQ-SFHVURJKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Determination of Beta5 Activity: Measurement of Beta5 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human constitutive proteasome (1.25 nM) and serial diluted compounds in DMSO (range of concentrations from 30 μM to 15 μM) or controls are incubated for 20 minutes at 25° C. in assay buffer containing 50 mM Tris pH 7.4, 0.03% SDS, 1 mM EDTA and 1% DMSO. The reaction is initiated by the addition of the fluorogenic peptide substrate, Suc-LLVY-AMC (Bachem 1-1395), at a concentration of 40 μM. After 60 minutes of incubation at 37° C., fluorescence intensity is measured at λex=350 nm and λem=450 nm with a fluorescence reader (Perkin Elmer Envision reader or equivalent).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 348.17
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSC/C(=N/OCC(=O)NCCOCCOCCOCCN=[N+]=[N-])CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DELCPNBKVBHNSN-FKYWRXLASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 0.1047 nM (pChEMBL 9.979999542236328)
Descriptors: MW 2384.75
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3cccc4ccccc34)CC2)nc2ccccn12
InChIKey: XNSZWIKNBVYPCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human full length 5HT7BR expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 429.57, ALogP 4.03, HBA 6, HBD 0, PSA 45.78, QED 0.4
Compound (SMILES): O=C(Nc1ccc2[nH]cnc2c1)c1csc(Nc2ccccc2)n1
InChIKey: WROAXSSJZFFCSV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) assessed as reduction in SRSF10 phosphorylation
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 335.39, ALogP 4.02, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCCCCCC(=O)NO
InChIKey: NWHRMDIXMQBLHY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys-(triflouroacetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 2175 nM (pChEMBL 5.659999847412109)
Descriptors: MW 506.64, ALogP 5.8, HBA 6, HBD 3, PSA 89.05, QED 0.14
Compound (SMILES): Cn1cnc(Cn2c(=O)[nH]/c(=N\c3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
InChIKey: QMPBBNUOBOFBFS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using Z-Gly-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by based spectrofluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.89, ALogP 1.75, HBA 10, HBD 1, PSA 120.68, QED 0.35
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4)CC3c3ccc(Cl)c(Cl)c3)cc2)S1
InChIKey: DTVNAEHYBVIKTD-BHGWPJFGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(acetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 570.43, ALogP 6.21, HBA 6, HBD 1, PSA 88.07, QED 0.36
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)cc1OC.Cl
InChIKey: MYYKSFBZFHETDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 326.37, ALogP 3.56, HBA 3, HBD 2, PSA 46.28, QED 0.77
Compound (SMILES): COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
InChIKey: KIAKJNRDKPGTQR-OAGGEKHMSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of Hepcidin in human Huh-7 cells assessed as inhibition of BMP-7 induced hepcidin production incubated for 16 to 24 hrs by ELISA method
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 465.56, ALogP 1.88, HBA 9, HBD 2, PSA 115.4, QED 0.6
Compound (SMILES): CC(C)(/C=C(/C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)N1CCOCC1
InChIKey: NZIQNLGMMJGSQU-MUGAAPJKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 (unknown origin) using peptide substrate in presence of ATP by caliper electrophoresis method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 610.69, ALogP 4.56, HBA 10, HBD 1, PSA 135.42, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: HBAMLGUTBGRDRD-QNRMUOFQSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to NLuc-tagged human H4R expressed in HEK293T cell homogenates using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd < 1000 nM (pChEMBL 6)
Descriptors: MW 1270.28
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc(OCCNCC2COc3ccccc3O2)cc1.Cl
InChIKey: ABMMNRTWEULQKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.5, ALogP 2.65, HBA 6, HBD 2, PSA 85.89, QED 0.62
Compound (SMILES): O=C1NC(Nc2ccccc2)=NC1Cc1ccc2c(c1)OCO2
InChIKey: VXXMBELSQFPSMO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 1.92, HBA 5, HBD 2, PSA 71.95, QED 0.91
Compound (SMILES): COC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(C)c2)ccn1
InChIKey: FFTUIKFDUYMWTI-FQEVSTJZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@@H]1C[C@H]2CC[C@@H]1O2
InChIKey: RFQDLTYXNINJON-OYNZBZHQSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.16
Compound (SMILES): CCCCn1nc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2ccccc21
InChIKey: OYARCJMQMAFMTG-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in mouse AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 364.45, ALogP 2.66, HBA 4, HBD 2, PSA 90.01, QED 0.64
Compound (SMILES): COc1ccc(CN2CCC[C@@H](OCc3ccc(F)c(C)c3)C2)cc1F
InChIKey: DICPGMOKBHQFRK-GOSISDBHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 361.43, ALogP 4.46, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc2c(c1)OCO2
InChIKey: CJAJOVQFKNMCSF-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2R stably transfected in human 1321N1 cells assessed as ATP EC50 at 0.4 uM incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: EC50 = 10780 nM (pChEMBL 4.96999979019165)
Descriptors: MW 385.23, ALogP 3.55, HBA 5, HBD 3, PSA 79.82, QED 0.54
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)/C=C/c1ccc(C(=O)NO)cc1)(C3)C2
InChIKey: HCZMRRZYIBUPSV-VMPITWQZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.48, ALogP 3.68, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): OCC12CC3CC(C1)C(c1ccc(O)cc1)C(C3)C2
InChIKey: YUNAPAJVDXMJSL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human native full length ERalpha by cell-based transcriptional activation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.36, ALogP 3.29, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): FC(F)(F)c1nccc(N[C@H]2CC[C@@H](Nc3ccc4nnc(Cl)n4n3)CC2)n1
InChIKey: ONWCUJRODWUZTD-AOOOYVTPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.81, ALogP 3.42, HBA 8, HBD 2, PSA 92.92, QED 0.68
Compound (SMILES): COc1cc(CCNCc2ccccc2O)c(OC)cc1C#N
InChIKey: VWEDZTZAXHMZIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor transfected in HEK293T cells assessed as mini Galphaq recruitment measured for 2 hrs by luminescent assay
Measurement: EC50 = 8.59 nM (pChEMBL 8.069999694824219)
Descriptors: MW 312.37, ALogP 2.61, HBA 5, HBD 2, PSA 74.51, QED 0.77
Compound (SMILES): N#Cc1ccc(Oc2ccc(C(N)=O)cc2)cc1
InChIKey: PQQFJYPJKKMNMX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal his-tagged human PARP1 expressed in Escherichia coli Rosette2 (DE3)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.25, ALogP 2.45, HBA 3, HBD 1, PSA 76.11, QED 0.89
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OWYCVIZROVDXGH-FUWISXPPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 516.99, ALogP 1.78, HBA 10, HBD 4, PSA 143.65, QED 0.35
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: RGHYMBULABJHQT-OKNMBPCOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human hepatic recombinant CYP2C9 using cocktail of substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.42, ALogP 3.12, HBA 5, HBD 2, PSA 92.26, QED 0.74
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCC1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IJIIQRCZDVTAPE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 358.47, ALogP 1.64, HBA 4, HBD 4, PSA 118.42, QED 0.49
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIKey: LMYMWXJBPLXESU-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to N-terminal hexa-histidine tagged BRDT-T (2 to 416 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 468.96, ALogP 5.41, HBA 5, HBD 1, PSA 77.4, QED 0.41
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCCCO2
InChIKey: QUWLSDMWWFVXHR-PTNGSMBKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 2.79, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): CC(NC(=O)/N=C(\N)NCCCc1nnc(N)s1)c1cccc(F)c1.Cl.Cl
InChIKey: ZPOWERYUAHMBNR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.44, ALogP 1.57, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CNC(=O)c1cc(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c(F)c(C(F)F)c1
InChIKey: VSDZEHDPNRWKLG-AWEZNQCLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type partial length human FLT3 (V592 to Y969 residues) expressed in bacterial expression system using Ulight-p70S6K peptide substrate incubated for 90 mins in presence of ATP by HTRF assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 486.45, ALogP 3.4, HBA 8, HBD 1, PSA 95.57, QED 0.45
Compound (SMILES): COC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)ccn1
InChIKey: HDBIRBUHIXXLDF-FQEVSTJZSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 383.45, ALogP 3.34, HBA 7, HBD 2, PSA 123.15, QED 0.75
Compound (SMILES): COc1cc(Nc2nc(CNCc3ccccc3)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: JKSSZSSHEYBEPE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to Nluc-A3R (unknown origin) expressed in HEK293 cells by nanoBRET assay
Measurement: Kd = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 495.58, ALogP 5.68, HBA 7, HBD 3, PSA 93.32, QED 0.23
Compound (SMILES): c1ccc(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)cc1
InChIKey: LCTKPIIYTLCURX-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using cocktail of isoform-specific probe substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.55, ALogP 4.08, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): COc1cc(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: KEILXRPGGJRYAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9
Measurement: Ki >= 44 nM (pChEMBL 7.35699987411499)
Descriptors: MW 485.54, ALogP 3.85, HBA 7, HBD 1, PSA 103.45, QED 0.55
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC(NC(=O)C4(F)CC4)CC3)n2n1)C1CC1
InChIKey: GPAZYJJBCFIHMM-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes incubated in presence NADPH by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.44, ALogP 2.72, HBA 5, HBD 2, PSA 88.39, QED 0.83
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCNCc2cccc(-c3ccc(Cl)cc3)c2)[C@@H](O)[C@H]1O
InChIKey: UDFJXRJYAZANFF-VBHAUSMQSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) incubated for 1 hr in presence of 3H-SAM by topcount plate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 555.1, ALogP 3.65, HBA 10, HBD 4, PSA 131.34, QED 0.21
Compound (SMILES): COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1
InChIKey: HHJSKDRCUMVWKF-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of Aurora C (unknown origin) by Z'-LYTE kinase assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 633.66, ALogP 4.41, HBA 12, HBD 2, PSA 165.47, QED 0.14
Compound (SMILES): CN1CC[C@@H](Oc2ccc(F)c(-c3nc4c(o3)C(=O)c3ccccc3C4=O)c2Cl)C1
InChIKey: HXIYHNFNCGXLAU-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of USP36 (unknown origin) using Ub-Rho measured after 0.5 to 3 hrs
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 426.83, ALogP 3.99, HBA 6, HBD 0, PSA 72.64, QED 0.49
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSC3=C(SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2)C(=O)NC3=O
InChIKey: KXWAHHUIDLURNT-KHKKPXNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 2150.45
Compound (SMILES): Cl.Oc1c(Cl)cccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: HRZYLPQHKKKITC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 333.22, ALogP 4.42, HBA 2, HBD 3, PSA 48.05, QED 0.62
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)NCC1COc2ccccc2O1
InChIKey: HBQISKIXXNULAI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 359.43, ALogP 3.85, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): Cl.Oc1cc(Br)ccc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIKey: AZZRDMGOVWJYKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 361.21, ALogP 4.01, HBA 2, HBD 3, PSA 48.05, QED 0.61
Compound (SMILES): COc1cccc(Cc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2c[nH]cn2)c1
InChIKey: FNFOTRBMKLHQAQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST5 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.51, ALogP 4.44, HBA 5, HBD 2, PSA 84.41, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: PPLPLBVUEJOBPI-QZCIJFHVSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1031.16
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)c1cccc(OCc2c(Cl)cccc2Cl)c1
InChIKey: DUIINUJREDBKAK-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 428.08
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSC/C(=N/OCC(=O)NCCOCCOCCOCCN=[N+]=[N-])CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DELCPNBKVBHNSN-FKYWRXLASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 2384.75
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCCCCCC(=O)NO
InChIKey: NWHRMDIXMQBLHY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) in by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 506.64, ALogP 5.8, HBA 6, HBD 3, PSA 89.05, QED 0.14
Compound (SMILES): Cn1cnc(Cn2c(=O)[nH]/c(=N\c3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
InChIKey: QMPBBNUOBOFBFS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.89, ALogP 1.75, HBA 10, HBD 1, PSA 120.68, QED 0.35
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4)CC3c3ccc(Cl)c(Cl)c3)cc2)S1
InChIKey: DTVNAEHYBVIKTD-BHGWPJFGSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus infected sf9 insect cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 570.43, ALogP 6.21, HBA 6, HBD 1, PSA 88.07, QED 0.36
Compound (SMILES): COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
InChIKey: KIAKJNRDKPGTQR-OAGGEKHMSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: HTRF Assay (3 uM ATP): ALK2 (aa 147-end) was obtained from BPS biosciences. The enzymatic assays were conducted in white 384-well polystyrene plates in a final volume of 8 μL. The inhibitors were serially diluted in DMSO and added to the plate wells prior to addition of the other reaction components. The assays were carried out at 25° C. in the assay buffer (50 mM HEPES, pH 7.1, 10% Glycerol, 0.01% Brij50, 10 mM MgCl2, 1 mM EGTA, 5 mM DTT, and 0.01% BSA), containing 50 nM LANCE Ultra ULight-DNA Topoisomerase 2-alpha peptide (Perkin Elmer TRF0130), and 3 uM ATP. The final concentration of DMSO in the assay was 1% and the enzyme concentration was 2.5 nM for ALK2. The reactions were allowed to proceed for 2-4 hr after which, the reaction was quenched by addition of EDTA at a final concentration of 20 mM along with 1.5 nM LANCE Ultra Europium-anti-phospho-DNA Topoisomerase 2-alpha (Thr1342) antibody (Perkin Elmer TRF0218). The reaction was read on a PHERAstar FS plate reader (BMG Labtech). IC50 determination was performed by fitting percent control activity versus the log of the inhibitor concentration using the IDBS XLFit and GraphPad Prism 5.0 software.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 465.56, ALogP 1.88, HBA 9, HBD 2, PSA 115.4, QED 0.6
Compound (SMILES): CC(C)(/C=C(/C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)N1CCOCC1
InChIKey: NZIQNLGMMJGSQU-MUGAAPJKSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ERBB4 (unknown origin) using peptide substrate in presence of ATP by caliper electrophoresis method
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 610.69, ALogP 4.56, HBA 10, HBD 1, PSA 135.42, QED 0.22
Compound (SMILES): O=C1NC(Nc2ccccc2)=NC1Cc1ccc2c(c1)OCO2
InChIKey: VXXMBELSQFPSMO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 1.92, HBA 5, HBD 2, PSA 71.95, QED 0.91
Compound (SMILES): COC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(C)c2)ccn1
InChIKey: FFTUIKFDUYMWTI-FQEVSTJZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@@H]1C[C@H]2CC[C@@H]1O2
InChIKey: RFQDLTYXNINJON-OYNZBZHQSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human A549 cells using Suc-LLVY-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 329.16
Compound (SMILES): CCCCn1nc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2ccccc21
InChIKey: OYARCJMQMAFMTG-KRWDZBQOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in mouse AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 364.45, ALogP 2.66, HBA 4, HBD 2, PSA 90.01, QED 0.64
Compound (SMILES): COc1ccc(CN2CCC[C@@H](OCc3ccc(F)c(C)c3)C2)cc1F
InChIKey: DICPGMOKBHQFRK-GOSISDBHSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma-2 receptor in HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 361.43, ALogP 4.46, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)/C=C/c1ccc(C(=O)NO)cc1)(C3)C2
InChIKey: HCZMRRZYIBUPSV-VMPITWQZSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 3.68, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): OCC12CC3CC(C1)C(c1ccc(O)cc1)C(C3)C2
InChIKey: YUNAPAJVDXMJSL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 258.36, ALogP 3.29, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): FC(F)(F)c1nccc(N[C@H]2CC[C@@H](Nc3ccc4nnc(Cl)n4n3)CC2)n1
InChIKey: ONWCUJRODWUZTD-AOOOYVTPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.81, ALogP 3.42, HBA 8, HBD 2, PSA 92.92, QED 0.68
Compound (SMILES): COc1cc(CCNCc2ccccc2O)c(OC)cc1C#N
InChIKey: VWEDZTZAXHMZIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A S159A mutant transfected in HEK293T cells assessed as beta arrestin-2 recruitment measured for 2 hrs by luminescent assay
Measurement: EC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 312.37, ALogP 2.61, HBA 5, HBD 2, PSA 74.51, QED 0.77
Compound (SMILES): N#Cc1ccc(Oc2ccc(C(N)=O)cc2)cc1
InChIKey: PQQFJYPJKKMNMX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal his-tagged human PARP2 expressed in Escherichia coli Rosette2 (DE3)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 238.25, ALogP 2.45, HBA 3, HBD 1, PSA 76.11, QED 0.89
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OWYCVIZROVDXGH-FUWISXPPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells assessed as kinetic dissociation constant by NanoBRET competition binding assay
Measurement: Kd = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 516.99, ALogP 1.78, HBA 10, HBD 4, PSA 143.65, QED 0.35
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: RGHYMBULABJHQT-OKNMBPCOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human hepatic recombinant CYP2C19 using cocktail of substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.42, ALogP 3.12, HBA 5, HBD 2, PSA 92.26, QED 0.74
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCC1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IJIIQRCZDVTAPE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 358.47, ALogP 1.64, HBA 4, HBD 4, PSA 118.42, QED 0.49
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCCCO2
InChIKey: QUWLSDMWWFVXHR-PTNGSMBKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CP-55940-activated CB1 receptor (unknown origin) by beta-arrestin assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.36, ALogP 2.79, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): CC(NC(=O)/N=C(\N)NCCCc1nnc(N)s1)c1cccc(F)c1.Cl.Cl
InChIKey: ZPOWERYUAHMBNR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 1.57, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CNC(=O)c1cc(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c(F)c(C(F)F)c1
InChIKey: VSDZEHDPNRWKLG-AWEZNQCLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type partial length human TRKA (G475 to G790 residues) expressed in mammalian expression system using Ulight-p70S6K peptide substrate incubated for 90 mins in presence of ATP by HTRF assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 486.45, ALogP 3.4, HBA 8, HBD 1, PSA 95.57, QED 0.45
Compound (SMILES): COC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)ccn1
InChIKey: HDBIRBUHIXXLDF-FQEVSTJZSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 383.45, ALogP 3.34, HBA 7, HBD 2, PSA 123.15, QED 0.75
Compound (SMILES): COc1cc(Nc2nc(CNCc3ccccc3)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: JKSSZSSHEYBEPE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to Nluc-A1R (unknown origin) expressed in HEK293 cells by nanoBRET assay
Measurement: Kd = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 495.58, ALogP 5.68, HBA 7, HBD 3, PSA 93.32, QED 0.23
Compound (SMILES): c1ccc(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)cc1
InChIKey: LCTKPIIYTLCURX-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using cocktail of isoform-specific probe substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.55, ALogP 4.08, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): COc1cc(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: KEILXRPGGJRYAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12
Measurement: Ki >= 9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 485.54, ALogP 3.85, HBA 7, HBD 1, PSA 103.45, QED 0.55
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC(NC(=O)C4(F)CC4)CC3)n2n1)C1CC1
InChIKey: GPAZYJJBCFIHMM-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes incubated in presence NADPH by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.44, ALogP 2.72, HBA 5, HBD 2, PSA 88.39, QED 0.83
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCNCc2cccc(-c3ccc(Cl)cc3)c2)[C@@H](O)[C@H]1O
InChIKey: UDFJXRJYAZANFF-VBHAUSMQSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) incubated for 1 hr in presence of 3H-SAM by topcount plate reader analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 555.1, ALogP 3.65, HBA 10, HBD 4, PSA 131.34, QED 0.21
Compound (SMILES): COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1
InChIKey: HHJSKDRCUMVWKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human recombinant N-terminal His-tagged PAK4 kinase domain (300 to 591 residues) expressed in Escherichia coli BL21(DE3) preincubated with enzyme for 15 mins followed by ATP addition and measured after 60 mins by Z'-Lyte assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 633.66, ALogP 4.41, HBA 12, HBD 2, PSA 165.47, QED 0.14
Compound (SMILES): CN1CC[C@@H](Oc2ccc(F)c(-c3nc4c(o3)C(=O)c3ccccc3C4=O)c2Cl)C1
InChIKey: HXIYHNFNCGXLAU-LLVKDONJSA-N
Target: Ataxin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54252
Assay: Inhibition of Ataxin-3 (unknown origin) using Ub-Rho measured after 0.5 to 3 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.83, ALogP 3.99, HBA 6, HBD 0, PSA 72.64, QED 0.49