lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccccc1-c1noc2c1CCNCC2
InChIKey: VBWBXJGTQGHCMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 232.26, ALogP 2.17, HBA 3, HBD 1, PSA 38.06, QED 0.82
Compound (SMILES): CC1(C)CCN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc21
InChIKey: IFPBFPWEKKDYCO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 485.42, ALogP 5.01, HBA 3, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): CC1(C)CN=C(N2CCN(c3ncnc4sc(C(F)(F)F)cc34)CC2)S1
InChIKey: NRLXWRDOBGHCQH-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 401.48, ALogP 3.71, HBA 7, HBD 0, PSA 44.62, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(Nc2cccc(N3CCCC3)n2)c1
InChIKey: PRWIWVOUYIOPPX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL in human U937 cell homogenate assessed as decrease in [ethanolamine-1-3H]AEA levels preincubated for 30 mins followed by AEA addition measured after 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.91, ALogP 5.72, HBA 4, HBD 3, PSA 69.29, QED 0.51
Compound (SMILES): CC[C@](C)(NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: WHFZNRRLHSYLOY-JISOWVRPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount based method
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1819.15
Compound (SMILES): C[C@@H]1SC(c2ccccc2)=N[C@H]1CO
InChIKey: YNQFPPQZWZBEHD-WPRPVWTQSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 207.3, ALogP 1.93, HBA 3, HBD 1, PSA 32.59, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2
InChIKey: MATVLUWHSFXXRL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 444.55, ALogP 3.72, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC[C@H](N)CO)C2)c1
InChIKey: JNWFRGOWDLWQQW-JRHAALFUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using angiotensinogen as substrate measured for 90 mins by [125I]-angiotensin based radioimmunoassay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 543.68, ALogP 3.72, HBA 6, HBD 4, PSA 125.12, QED 0.3
Compound (SMILES): C=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@@H]3C(=O)[C@@H](O)[C@]2(C)[C@@H](C(=O)OC)[C@]1(C)C(=O)[C@](C)(O)C(=O)OC
InChIKey: QKXFADNZXOBAQQ-KVFBYCLNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 31680 nM (pChEMBL 4.5)
Descriptors: MW 506.59, ALogP 1.81, HBA 9, HBD 2, PSA 144.27, QED 0.33
Compound (SMILES): CC1(C)CN[C@H](c2cc(Cl)cc(Cl)c2)[C@@H](Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)O1
InChIKey: NASMQJIAKMAEMO-MSOLQXFVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 551.42, ALogP 4.77, HBA 8, HBD 2, PSA 102.44, QED 0.46
Compound (SMILES): COc1cccc2cc(-c3ccc(Cl)nn3)c(=O)oc12
InChIKey: JTNLHIVGQSXMHQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 30110 nM (pChEMBL 4.519999980926514)
Descriptors: MW 288.69, ALogP 2.91, HBA 5, HBD 0, PSA 65.22, QED 0.68
Compound (SMILES): O=c1n(-c2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cnn1C1CCCC1
InChIKey: WDXZVHHWCJPPSJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins with substrate followed by NADPH addition measured after 15 mins by LC/MS/MS analysis
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 504.45, ALogP 2.49, HBA 10, HBD 1, PSA 116.54, QED 0.38
Compound (SMILES): COC(=O)Cc1ccc(OCC(O)CN2CCN(c3ccccc3C)CC2)cc1
InChIKey: MKDLOHRBMAELGX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at alpha1A-adrenoreceptor in Sprague-Dawley rat vas deferens assessed as relaxation of (-)-noradrenaline-induced contractile response
Measurement: Kd = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 398.5, ALogP 2.27, HBA 6, HBD 1, PSA 62.24, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(CCNC(=O)c2ccc(O)c(F)c2)cc1
InChIKey: XFTWFFYESZAVIO-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 315.39, ALogP 3.8, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CC(C)[C@@H](NCc1cccc(C(=O)O)c1)C(=O)NO
InChIKey: YMCVQKOSFSFLIO-LLVKDONJSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 11850 nM (pChEMBL 4.929999828338623)
Descriptors: MW 266.3, ALogP 1, HBA 4, HBD 4, PSA 98.66, QED 0.45
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)cc(C2(S(C)(=O)=O)CC2)n1
InChIKey: RAHOFRAHNZADFH-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 457.48, ALogP 2.4, HBA 8, HBD 1, PSA 111.3, QED 0.75
Compound (SMILES): Cc1n[nH]c(C)c1CCCOc1cc(C(=O)O)ccc1I
InChIKey: YIHLIKDDODFOPL-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to transthyretin (unknown origin) by ITC method
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 400.22, ALogP 3.34, HBA 3, HBD 2, PSA 75.21, QED 0.58
Compound (SMILES): CCCCCC(C)(O)C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1
InChIKey: XSQHRDAGSMEMIV-OOCGPYGYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at recombinant human EP4 receptor expressed in CHO cells assessed as increase in intracellular cAMP level by EIA
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 425.62, ALogP 5.2, HBA 6, HBD 2, PSA 87.49, QED 0.27
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(-c4ccccc4C)c3c2)cc1
InChIKey: IFJPIRMEBCTCNN-QFIPXVFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 464.59, ALogP 6.32, HBA 5, HBD 1, PSA 63.69, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(S(=O)(=O)c1ccc(Cl)cc1)CC2
InChIKey: CUKTVONIWVOXFX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 11020 nM (pChEMBL 4.960000038146973)
Descriptors: MW 421.95, ALogP 4.42, HBA 4, HBD 0, PSA 55.84, QED 0.72
Compound (SMILES): Cc1cccc(C#Cc2ccc(-c3nn(C)cc3-c3cn[nH]c3)cc2)n1
InChIKey: URNWMKWMKBCIAR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant PDE10A (unknown origin) using cAMP/cGMP as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.4, ALogP 3.58, HBA 4, HBD 1, PSA 59.39, QED 0.57
Compound (SMILES): O=C(O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1
InChIKey: JRQPMPFFOQHDEY-VHBRHXFYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate assessed as residual activity after 30 mins by spectrometric method
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 890.71, ALogP 2.72, HBA 22, HBD 13, PSA 377.42, QED 0.05
Compound (SMILES): O=C(NNC(=O)c1csc(-c2cc(Cl)cc(Cl)c2)n1)c1ccccn1
InChIKey: CFFUHLHLLJKCAP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 393.25, ALogP 3.59, HBA 5, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): C[C@H](N[C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(=O)O
InChIKey: POLFXOSYBGYACO-IHPCNDPISA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 471.56, ALogP 5.02, HBA 7, HBD 3, PSA 115.29, QED 0.35
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(N4CCOCC4)cc3)cc2[nH]1)C(C)C
InChIKey: NLTMESNPGKZGSV-CNGYLHDYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 917.12, ALogP 7.45, HBA 11, HBD 4, PSA 190.35, QED 0.1
Compound (SMILES): COC[C@H]1O[C@H](O[C@@H]2C3=C(C(C)C)CC[C@]3(C)/C=C3\[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)[C@H](O)[C@H]2O[C@H]3O[C@]21O[C@@]3(C)[C@@H]1CO1
InChIKey: SMQRKTIIIYTOTN-XWJJHAMOSA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Binding affinity to 14-3-3zeta (unknown origin) assessed as stabilization of protein-protein interaction between 14-3-3zeta and fluorescein-labeled phosphopeptide by measuring Kd of FAM-KRSHpSV-COOH at 40 uM by fluorescence polarization assay (Rvb = 470 +/- 20 nM)
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 622.75, ALogP 2.21, HBA 11, HBD 3, PSA 137.83, QED 0.27
Compound (SMILES): COc1nc2ccc(Br)cc2cc1[C@@H](c1cc(C)c(C)s1)[C@@](O)(CCN(C)C)c1cccc(F)c1
InChIKey: RWCFTLBNENZRDY-XTEPFMGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 20 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 557.53, ALogP 6.79, HBA 5, HBD 1, PSA 45.59, QED 0.26
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(Br)c2)CC1)c1ccccc1
InChIKey: ZCLIJZQKIYJSHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 439.38, ALogP 3.27, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CC(C)c1ccc(CC(=O)NC(C)c2ccn(Cc3ccc(F)c(F)c3)n2)cc1
InChIKey: HOGFUDSYCIPQTO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 397.47, ALogP 4.75, HBA 3, HBD 1, PSA 46.92, QED 0.63
Compound (SMILES): COc1cc(CN2CCN(c3ccc(F)cc3F)CC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: QGOXIICLVSZADK-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in influenza A virus (A/Puerto Rico/8/1934(H1N1)) pre-incubated for 30 mins before NA-Star substrate addition for 30 mins by luminescence based assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 532.57, ALogP 4.39, HBA 6, HBD 1, PSA 58.28, QED 0.39
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(C3=CCNCC3)ccc2N1C(C)=O
InChIKey: GRXHTVINFFTUNX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 375.52, ALogP 4.22, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1CCC2(CCCO2)CC1)N1CCN(C(=O)C2CC2)CC1
InChIKey: CYWKJQIHRUXIPI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 466.56, ALogP 3.22, HBA 5, HBD 0, PSA 65.98, QED 0.7
Compound (SMILES): CC(C)C[C@@H](C(=O)O)N1C(=O)S/C(=C\c2ccc(C(C)(C)C)cc2)C1=O
InChIKey: INSWWZYXYNDVSP-CNYBTUBUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to MCL1 (172 to 371 residues) (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 375.49, ALogP 4.52, HBA 4, HBD 1, PSA 74.68, QED 0.77
Compound (SMILES): C=CC(=O)N1CC[C@@H](Nc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C1
InChIKey: RXBDWKOPPQVHIA-SNVBAGLBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 386.85, ALogP 2.29, HBA 7, HBD 3, PSA 103.76, QED 0.58
Compound (SMILES): CCCc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: AQAKDTKUGCYGFM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 293.41, ALogP 4.62, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: JXQZTEXAQLHFFG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 588.75, ALogP 6.89, HBA 6, HBD 2, PSA 85.25, QED 0.16
Compound (SMILES): NC1COc2ccccc2CC1=O
InChIKey: AKMWDHFCLYPBOE-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig APN
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 177.2, ALogP 0.52, HBA 3, HBD 1, PSA 52.32, QED 0.63
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc31)C2
InChIKey: CRYRQUNNVGZTRP-QTBKOHNUSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 569.72, ALogP 6.55, HBA 6, HBD 2, PSA 79.26, QED 0.3
Compound (SMILES): C=CC(=O)N1CCC[C@H](n2nc3ccncc3c2-c2ccc(Oc3cccc(Cl)c3Cl)cc2)C1
InChIKey: VTDPLYLNDWONGX-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 493.39, ALogP 6.55, HBA 5, HBD 0, PSA 60.25, QED 0.3
Compound (SMILES): O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCOCC1
InChIKey: BZTIJCSHNVZMES-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 311.35, ALogP 1.46, HBA 6, HBD 1, PSA 85.69, QED 0.79
Compound (SMILES): CNC(=O)C1CCN(Cc2ccccc2-c2cc3c(c(S(=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c2)OCC3)CC1
InChIKey: SYZAGFMJDYKBEE-SANMLTNESA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 711.87, ALogP 2.56, HBA 9, HBD 7, PSA 216.04, QED 0.07
Compound (SMILES): Cc1cc(Oc2ccc(/C=C3\SC(=O)N([C@H](CC(C)C)C(=O)O)C3=O)cc2)cc(C)c1Cl
InChIKey: IAAARCIENVFTHV-CNJGYECJSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to MCL1 (172 to 371 residues) (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 473.98, ALogP 6.28, HBA 5, HBD 1, PSA 83.91, QED 0.48
Compound (SMILES): CCCCCCOc1ccc2c(CCC(=O)O)c(C(=O)O)[nH]c2c1
InChIKey: LTXBACRGTNTVAA-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 333.38, ALogP 3.84, HBA 3, HBD 3, PSA 99.62, QED 0.57
Compound (SMILES): Cl.N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIKey: IIOWFZPZZPHUIH-LJLRIERRSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 512, ALogP 5.08, HBA 6, HBD 2, PSA 94.31, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ccnc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: BVNDWJSTWPXVCD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild-type EGFR phosphorylation in human A549 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2ccc(Cl)cc2C(=O)O)CC1C1CC1
InChIKey: RUGQHKBOIJUHMT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.86, ALogP 4.19, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): CC(C)=CCOc1ccc(C(=O)O)c(O)c1
InChIKey: HXFZHQWQHLRPGY-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Binding affinity to recombinant Trypanosoma brucei brucei 427 alternative oxidase expressed in Escherichia coli BL21 cells using ubiquinol-1 as substrate by spectrophotometric method
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 222.24, ALogP 2.44, HBA 3, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): Cc1noc(C)c1-c1cccc(COc2ccc(S(=O)(=O)CC(=O)O)cc2)c1
InChIKey: JAGNKYHZJAHHRR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 401.44, ALogP 3.4, HBA 6, HBD 1, PSA 106.7, QED 0.65
Compound (SMILES): CC(C)Cc1cc(-c2cccc(Cn3ccnc3)c2)c(S(=O)(=O)NC(=O)OC2CCCC2)s1
InChIKey: RDILKYVFFZBCEE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1,Ile8]-angiotensin-2 from human recombinant AT2 receptor expressed in HEK293 cell membranes after 240 mins by scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 487.65, ALogP 5.22, HBA 7, HBD 1, PSA 90.29, QED 0.47
Compound (SMILES): CNC(c1ccc(Cl)cc1)(c1ccc2nc(OC)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1)c1cncn1C
InChIKey: ORYZEGHIEGWWPP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1635 residues) expressed in Escherichia coli by thermofluor assay
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 583.52, ALogP 6.57, HBA 7, HBD 1, PSA 69.79, QED 0.22
Compound (SMILES): O=C(Cc1ccc(C2CC(F)(F)C2)cc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: YMZQWRKBOMOMLK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 417.41, ALogP 4.9, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): CCN(CC)[C@@H](C)CNC(=O)c1cc(NCCO)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIKey: GDPJYKAZPVTGDH-KRWDZBQOSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 493.64, ALogP 3.38, HBA 9, HBD 3, PSA 107.68, QED 0.29
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCOc2cccc(O)c2)c1
InChIKey: PVNJRXRFOJWZIK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human MT1 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 372.47, ALogP 3.2, HBA 5, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): FC(F)(F)c1ccc(-c2cn(-c3cc(-c4ccc(C5CCNCC5)cc4)cc(-c4nnn[nH]4)c3)nn2)cc1
InChIKey: AYOABWABKPSQOP-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 516.53, ALogP 5.27, HBA 7, HBD 2, PSA 97.2, QED 0.33
Compound (SMILES): COc1cccc2oc3c(Cc4ccc5c(c4)OCO5)[nH]c(-c4nccs4)c3c(=O)c12
InChIKey: FORYFLGEOPRAPE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 4.38 nM (pChEMBL 8.359999656677246)
Descriptors: MW 432.46, ALogP 4.73, HBA 7, HBD 1, PSA 86.58, QED 0.44
Compound (SMILES): N#Cc1ccc(CC(=O)OCC(=O)NCc2cnc3scc(-c4ccc(Br)cc4)n23)cc1
InChIKey: GDQLUCYGJDBEIU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in kynurenine production using L-tryptophan incubated for 60 mins by Ehrlich's reagent based assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 509.39, ALogP 4.1, HBA 7, HBD 1, PSA 96.49, QED 0.38
Compound (SMILES): CCCCCCn1cnc2c(Nc3ccc(O)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: UJCCSKGUUJAEQG-SAABIXHNSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 423.57, ALogP 4.54, HBA 8, HBD 4, PSA 113.91, QED 0.3
Compound (SMILES): c1ccc2c(c1)CCC(n1nc(-c3cnc4[nH]ccc4c3)c3cncnc31)C2
InChIKey: LULOUUUSWPJLJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant FLAG-tagged full length ATR expressed in mammalian cell line co-expressing human recombinant cMyc-tagged full length ATRIP
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.43, ALogP 4.1, HBA 5, HBD 1, PSA 72.28, QED 0.51
Compound (SMILES): Cn1c(=[Se])ccc2ccccc21
InChIKey: YRDMEKFVUWTAOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 222.15
Compound (SMILES): CC(C)(O)COc1ccc(C(N)=O)c(O[C@@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2F)c1
InChIKey: AUTGNDRENPBZKA-VQTJNVASSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 528.5, ALogP 3.39, HBA 6, HBD 2, PSA 111.32, QED 0.48
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccccc4F)cc3)ccc2n1
InChIKey: WTNGTBSPPXOGNX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR using DHF as substrate preincubated for 15 mins followed DHF addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 180.2 nM (pChEMBL 6.739999771118164)
Descriptors: MW 430.49, ALogP 3.52, HBA 6, HBD 4, PSA 118.95, QED 0.36
Compound (SMILES): O=C(NO)c1ccc(Cn2ccc3cc(C(=O)c4ccc(Cl)cc4)ccc32)cc1
InChIKey: KOVHMRAUXRGIOE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc peptide as substrate
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 404.85, ALogP 4.69, HBA 4, HBD 2, PSA 71.33, QED 0.29
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OCc3ccccc3)c(OCc3oc4cc(OC)c(OS(=O)(=O)[O-])cc4c3C(=O)OCCOS(=O)(=O)[O-])cc12.[Na+].[Na+]
InChIKey: UUSXRQNMEJGQEW-UHFFFAOYSA-L
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 750.71, ALogP 4.99, HBA 15, HBD 2, PSA 233.77, QED 0.08
Compound (SMILES): COc1ccc(CCCCCC(=O)N2CCOC2=O)cc1
InChIKey: ATQUZFDIBGBJLT-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 291.35, ALogP 2.78, HBA 4, HBD 0, PSA 55.84, QED 0.72
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cccc(OCCOc2ccccc2)c1
InChIKey: CZCBVWNKTKAAJH-VBKFSLOCSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 357.46, ALogP 3.63, HBA 5, HBD 1, PSA 47.56, QED 0.49
Compound (SMILES): COc1ccc(-n2cc(NC(=O)Cn3ccc(-c4cccc(Cl)c4)n3)cn2)cc1
InChIKey: CCWFKHGNLYYUHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 407.86, ALogP 4.04, HBA 6, HBD 1, PSA 73.97, QED 0.52
Compound (SMILES): Brc1ccnc2[nH]ccc12
InChIKey: LEZHTYOQWQEBLH-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 615000 nM (pChEMBL 3.2100000381469727)
Descriptors: MW 197.03, ALogP 2.33, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCCCC4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)[nH]c2c1=O
InChIKey: SSMBHKCARNXPJQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine A2B receptor expressed in CHO cell membranes after 75 mins by liquid scintillation counting method
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 645.52
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCOc1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1
InChIKey: DIUNUCMXDITTTQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FRET assay
Measurement: Ki = 104.73 nM (pChEMBL 6.980000019073486)
Descriptors: MW 494.6, ALogP 5.81, HBA 6, HBD 1, PSA 75.94, QED 0.25
Compound (SMILES): CCCCCCNc1ccc(Cl)c(Br)c1
InChIKey: KVZSUHAUFQKYMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to ABL1 (64 to 515 residues) (unknown origin) expressed in Escherichia coli by NMR analysis
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.63, ALogP 5.09, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: RSAJRPQZDKCHJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 208.6 nM (pChEMBL 6.679999828338623)
Descriptors: MW 511.99, ALogP 4.13, HBA 6, HBD 2, PSA 120.49, QED 0.4
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC[C@@H](NS(C)(=O)=O)C2)n1
InChIKey: VWQDLBTXNFBSBK-CYBMUJFWSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 524.55, ALogP 1.12, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCCCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: PXKJRUHTQSDWOR-UHFFFAOYSA-N
Target: Putative silent information regulator 2 (SINGLE PROTEIN), Leishmania infantum
UniProt: A0A6L0XH39
Assay: Inhibition of N-terminal His6-tagged recombinant Leishmania infantum SIR2RP1 expressed in Escherichia coli in presence of NAD+ by fluorimetric method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 576.7, ALogP 5.01, HBA 6, HBD 2, PSA 98.82, QED 0.16
Compound (SMILES): COc1cccc(C2c3ccccc3CCN2CCC(=O)NO)c1
InChIKey: OGNNCXBBCAIXRH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG-His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 326.4, ALogP 2.54, HBA 4, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): CCc1cccc(Cl)c1COc1ccc2c(c1)OCC21CCCN(CCC(=O)O)C1.Cl
InChIKey: LMTLWIFEGPTWEI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.94, ALogP 4.68, HBA 4, HBD 1, PSA 59, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cnc2ccc(Cl)nn12
InChIKey: SVENDMYZYYEFOT-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 232.65, ALogP 0.03, HBA 5, HBD 1, PSA 90.35, QED 0.75
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(-c4cccnc4C)c3c2)cc1
InChIKey: JVTQMGVTMFTYCZ-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 465.58, ALogP 5.71, HBA 6, HBD 1, PSA 76.58, QED 0.31
Compound (SMILES): CCCCC/C=C\[C@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)NCCCl
InChIKey: BRBPRVJBRBTKSZ-VVFVXTANSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 380.02, ALogP 6.73, HBA 1, HBD 1, PSA 29.1, QED 0.18
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cc3)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: ABSVLRWGUIGOPF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 535.35, ALogP 7.6, HBA 4, HBD 3, PSA 79.04, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MLQJIASFGMOPPF-HGVOXRFESA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1615.94
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4cccc(C(=O)OC)c4)c3c2)cnc1OC
InChIKey: KPFSIXJFIXKKJO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by mobility shift assay
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 493.55, ALogP 3.99, HBA 9, HBD 2, PSA 132.4, QED 0.35
Compound (SMILES): Cc1nn(-c2ccccc2)cc1NC(=O)CNC(=O)Cc1c(C)[nH]c2ccccc12
InChIKey: SGYPPYVKUVYCNL-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 401.47, ALogP 3.27, HBA 4, HBD 3, PSA 91.81, QED 0.46
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(-c3ccc(O)cc3)ccc(CO)c21
InChIKey: WPQUIEAOMUTJEF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 preincubated for 30 mins followed by McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate addition measured by fluorescence assay
Measurement: IC50 = 53670 nM (pChEMBL 4.269999980926514)
Descriptors: MW 440.45, ALogP 4.43, HBA 6, HBD 4, PSA 107.22, QED 0.35
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: KQYJFZDRUFWSPG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B by ELISA
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 424.86, ALogP 5.59, HBA 5, HBD 1, PSA 60.45, QED 0.54
Compound (SMILES): CCOC(=O)N1CCc2c(c3cc(OC)ccc3n2CC(=O)O)C1
InChIKey: DCDAZZGJAFXXQQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Wistar rat eye lens assessed as reduction in NADPH consumption preincubated for 1 min followed by D,L-glyceraldehyde addition measured after 4 mins by spectrophotometric analysis
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 332.36, ALogP 2.25, HBA 5, HBD 1, PSA 81, QED 0.93
Compound (SMILES): C[C@H]1CCC[C@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
InChIKey: WOMKDMUZNBFXKG-BIMULSAOSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Inhibition of Plasmodium falciparum KRS expressed in Escherichia coli BL21 using tRNA(Lys) as substrate after 45 mins in presence of L-lysine by AMP-GLO assay
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 292.33, ALogP 2.53, HBA 5, HBD 2, PSA 75.99, QED 0.82
Compound (SMILES): CC(=O)N1CC[C@H](Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(C(C)C)c3n2)C1
InChIKey: ACTNABQUCQIOKX-FQEVSTJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin)
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 477.62, ALogP 2.94, HBA 9, HBD 2, PSA 94.45, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CCC3)cc2)CC1
InChIKey: LBJVHFGCDAFOQT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 492.58, ALogP 3.7, HBA 5, HBD 0, PSA 94.37, QED 0.55
Compound (SMILES): N#CC1(c2ccccc2)CCN(S(=O)(=O)c2cnc3ccc(-c4cccnc4)nn23)CC1
InChIKey: ZSMCFJJTQVXZRO-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 444.52, ALogP 3.04, HBA 7, HBD 0, PSA 104.25, QED 0.48
Compound (SMILES): COCCCN1CCC(c2nnc(-c3nc(C(C)C)c4ccccn34)o2)CC1
InChIKey: UQUCVVMSWISOLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.5, ALogP 3.72, HBA 7, HBD 0, PSA 68.69, QED 0.58
Compound (SMILES): Fc1ccccc1C1=N[C@H](c2ccccc2)C(=S)Nc2ccc(Cl)cc21
InChIKey: YURVBRIGXLFJIG-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.88, ALogP 5.81, HBA 2, HBD 1, PSA 24.39, QED 0.57
Compound (SMILES): Fc1cccc(-n2cnc3c(NCc4nc(-c5ccccc5)cs4)nc(N4CCOCC4)nc32)c1
InChIKey: NGENZFMHWPMDAY-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.56, ALogP 4.53, HBA 9, HBD 1, PSA 80.99, QED 0.38
Compound (SMILES): O=c1cccc(/N=N/c2ccccc2)cc1O
InChIKey: WVPCVZPIBWVVOK-CCEZHUSRSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate pretreated for 15 mins followed by substrate addition measured after 8 mins
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 226.24, ALogP 3.17, HBA 4, HBD 1, PSA 62.02, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3CO[C@@H]4CCC[C@H]2[C@H]34)cc1
InChIKey: YTIYICLVROYRNE-DATQEUORSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorescence assay
Measurement: Ki = 4.55 nM (pChEMBL 8.34000015258789)
Descriptors: MW 600.78, ALogP 4.24, HBA 7, HBD 2, PSA 114.4, QED 0.37
Compound (SMILES): O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: WCJCTRHTVZUWSD-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of human recombinant SIRT6 assessed as reduction in NAD+-dependent deacetylase activity using Arg-His-Lys-Lys(epsilon-acetyl)-AMC substrate and NAD+ by fluorescence based assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 366.33, ALogP 3.19, HBA 5, HBD 4, PSA 128.87, QED 0.51
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)c3ccc(Cl)cc3)n2Cc2ccccc2)cc1
InChIKey: OKGZLDYWGQJCLM-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human CDC25A using OMFP as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 463.99, ALogP 5.55, HBA 6, HBD 0, PSA 57.01, QED 0.24
Compound (SMILES): Cl.Cl.FCCOc1ccc(CCN2CCN(CCc3ccccc3Cl)CC2)cc1
InChIKey: ABOPZMLMKHNRNY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin uptake at SERT in rat striatal synaptosomes preincubated for 5 mins followed by radioligand addition measured after 10 mins by scintillation spectrometry
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 390.93, ALogP 4.09, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccccn1
InChIKey: GETPGIISNJJXHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.16, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): CCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(NCCCN2CCCCC2)C1=O
InChIKey: APIABORIIIFDEJ-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 481.47, ALogP 3.62, HBA 4, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=S)(S)OP(=O)(O)OP(=O)(O)OP(=S)(S)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: UTUFCAJTNYBDPL-NCOIDOBVSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 using pNP-TMP as substrate preincubated for 3 mins followed by substrate addition measured after 15 mins
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 854.58, ALogP -2.08, HBA 21, HBD 10, PSA 329.85, QED 0.07
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccccc1F
InChIKey: HKBJCWGADSJMIU-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 430.51, ALogP 2.52, HBA 8, HBD 1, PSA 76.05, QED 0.71