lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OCCF)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: UZRAEHXTBCQLPV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 incubated for 2 hrs
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 395.82, ALogP 5.31, HBA 5, HBD 1, PSA 64.11, QED 0.37
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(-c4ccccc4)c(=O)oc3c2)CCCC1
InChIKey: KDWHZFMZASEOSD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 376.5, ALogP 6.47, HBA 3, HBD 0, PSA 39.44, QED 0.46
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(OC)c(F)c3)n2)cc1
InChIKey: VGOZATJKUVSSBF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 40 mins by HTRF assay
Measurement: IC50 = 39.07 nM (pChEMBL 7.409999847412109)
Descriptors: MW 435.38, ALogP 4.49, HBA 6, HBD 3, PSA 88.17, QED 0.49
Compound (SMILES): COc1cc(-n2cc(CCCCN)nn2)ccc1-c1nc(CCc2ccccc2)cs1.O=C(O)C(F)(F)F
InChIKey: FJPVKQMTPDNAIH-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.58, ALogP 4.47, HBA 7, HBD 1, PSA 78.85, QED 0.37
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCCCNc3c4c(nc5ccccc35)CCCC4)cccc21
InChIKey: KNLJKUJSHLRNIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO-K1 cell membranes incubated for 1 hr by scintillation counter method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 582.77, ALogP 6.56, HBA 7, HBD 2, PSA 85.25, QED 0.15
Compound (SMILES): O=C(NO)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIKey: CLOCGENGHUXYHT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 116.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 440.89, ALogP 3.57, HBA 8, HBD 4, PSA 111.64, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC(C)C)[C@H](O)CNc1cccc(CC(=O)O)c1
InChIKey: ANZWDZCQSKZTPF-HARCJINFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate incubated for 90 mins by analytical HPLC analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 675.85, ALogP 2.13, HBA 9, HBD 8, PSA 220.18, QED 0.1
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(C(=O)c5ccc[nH]c5=O)C4)C3=O)c(=O)oc2c1
InChIKey: SWEJLKKRPZTJAO-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 533.59, ALogP 2.02, HBA 7, HBD 2, PSA 136.03, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H]3C[C@@H](N=C=S)C3)cc2)cc1F
InChIKey: HMQOATSGVLIACK-GASCZTMLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 392.48, ALogP 3.41, HBA 5, HBD 1, PSA 67.76, QED 0.6
Compound (SMILES): CCCOC(=O)c1ccnc(-c2ccn(C)n2)c1
InChIKey: PYERKFXVPZZHEF-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 245.28, ALogP 2.05, HBA 5, HBD 0, PSA 57.01, QED 0.77
Compound (SMILES): COc1cnc(Nc2ccc(-c3ccsc3)cn2)nc1Nc1cccc(C(F)(F)F)c1
InChIKey: BZPCXHXAPWYWEV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 443.45, ALogP 6.11, HBA 7, HBD 2, PSA 71.96, QED 0.37
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(C)C)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: YYTVUKVXIKXZNG-JBACZVJFSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 427.64, ALogP 5.1, HBA 6, HBD 2, PSA 66.21, QED 0.64
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnc(C)nc2)n3C)C1
InChIKey: PFVNWFNFIMJELY-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 366.43, ALogP 1.55, HBA 8, HBD 1, PSA 101.72, QED 0.75
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(OC)cc43)cc2)cc1
InChIKey: FAYSIRLUKQZUFJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 492.64, ALogP 4.67, HBA 5, HBD 1, PSA 75.71, QED 0.47
Compound (SMILES): CN(C)c1nccc(-c2cnn3ncccc23)n1
InChIKey: IFLBFWBMAWIBBZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 240.27, ALogP 1.25, HBA 6, HBD 0, PSA 59.21, QED 0.67
Compound (SMILES): CCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC(C)(C)CC(C)(C)C)cc1
InChIKey: FTXGKSWGXYFJSG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 38490 nM (pChEMBL 4.420000076293945)
Descriptors: MW 488.68, ALogP 7.42, HBA 6, HBD 1, PSA 64.59, QED 0.27
Compound (SMILES): CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1
InChIKey: JNPNRKXZLIGUCT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 362.46, ALogP 3.97, HBA 6, HBD 0, PSA 52.71, QED 0.41
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(C(F)(F)F)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: OJXTVFCWDFRYNZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 417.39, ALogP 3.63, HBA 7, HBD 1, PSA 73.56, QED 0.7
Compound (SMILES): CC(C)C(C(=O)NC(CO)CO)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: AVVXVDVIYIOPQS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 412.46, ALogP 2.54, HBA 4, HBD 4, PSA 102.42, QED 0.48
Compound (SMILES): CC(C)Oc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIKey: WNRSHKBWGXMBIJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.5, ALogP 2.58, HBA 7, HBD 2, PSA 105.95, QED 0.69
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H]4C[C@@H]4N3)cc2)cc1
InChIKey: YGNXAEODOHMWOX-TUFLPTIASA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human cathepsin C
Measurement: IC50 = 222.6 nM (pChEMBL 6.650000095367432)
Descriptors: MW 356.43, ALogP 2.53, HBA 4, HBD 2, PSA 88.71, QED 0.86
Compound (SMILES): N#Cc1cncc(COc2cc(OC3CCc4c(-c5ccccc5)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1
InChIKey: XFMADIVPJSLSMQ-XLTVJXRZSA-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 protein-protein interaction (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 570.05, ALogP 5.45, HBA 7, HBD 3, PSA 124.7, QED 0.22
Compound (SMILES): Cc1ccc(-n2nc(CCC(=O)O)cc2-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: NFHUNGNFEGORNW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.26, ALogP 5.17, HBA 3, HBD 1, PSA 55.12, QED 0.67
Compound (SMILES): N#CC1=C(C#N)c2ccc(N3CCSCC3)c3cccc(c23)C1=O
InChIKey: QHLRHJLFVYIFBN-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human Bcl-2 (2 to 206) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 331.4, ALogP 3.39, HBA 5, HBD 0, PSA 67.89, QED 0.8
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(NC(C)C)n2)CC1
InChIKey: UFPBREQEYCTWAI-XYPYZODXSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q91Y86
Assay: Inhibition of JNK1 in mouse RAW264.7 cells assessed as inhibition of c-Jun phosphorylation incubated for 30 mins by cellular assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 307.4, ALogP 1.77, HBA 6, HBD 3, PSA 102.16, QED 0.74
Compound (SMILES): COc1ccccc1Oc1ccc(C(=O)N[C@H](C(=O)Nc2cccc(C(N)=O)c2)c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: BFWFCPGXEOBSTE-XIFFEERXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 601.66, ALogP 6.28, HBA 6, HBD 3, PSA 128.98, QED 0.15
Compound (SMILES): COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)c(OC)cc1O
InChIKey: FUUKOMYSRAQTQW-XTEPFMGCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 599.75, ALogP 3.36, HBA 8, HBD 4, PSA 151.42, QED 0.19
Compound (SMILES): C/C(=N/NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(Cl)cc1
InChIKey: UNDBDRLDKBHMAK-ZDLGFXPLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 351.82, ALogP 2.14, HBA 4, HBD 2, PSA 101.62, QED 0.65
Compound (SMILES): COCCCC/C(=N\OCCN)c1ccc(Cl)cc1
InChIKey: XXPVSQRPGBUFKM-SAPNQHFASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT in HEK293 cells by Topcount scintillation analysis
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 284.79, ALogP 2.84, HBA 4, HBD 1, PSA 56.84, QED 0.43
Compound (SMILES): Clc1cccc(-c2n[nH]cc2N2CCNCC2)c1
InChIKey: ZRPDKOIUHULZCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CCNC3)n2)cn1
InChIKey: ZHYMMDJOOXMDDN-NSHDSACASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 214.1 nM (pChEMBL 6.670000076293945)
Descriptors: MW 349.32, ALogP 2.28, HBA 7, HBD 3, PSA 98.55, QED 0.78
Compound (SMILES): COc1ccc(CN2CCC(c3oc4ccccc4c3C(=O)c3ccccc3)CC2)cc1OC
InChIKey: NPTSVXZSYDYQHR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 = 45310 nM (pChEMBL 4.340000152587891)
Descriptors: MW 455.55, ALogP 6.06, HBA 5, HBD 0, PSA 51.91, QED 0.32
Compound (SMILES): COc1ccc(OC)c(-c2nc(C)c(S(=O)(=O)c3ccc(C(C)(C)C)cc3)n2C)c1
InChIKey: ITWHJOFOMZLYFK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 428.55, ALogP 4.54, HBA 6, HBD 0, PSA 70.42, QED 0.6
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LLDBCMFLQIOWQM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-1beta stimulated PGE2 production incubated for 24 hrs by EIA
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 507.01, ALogP 6.34, HBA 4, HBD 1, PSA 75.71, QED 0.3
Compound (SMILES): CCOc1cc2c(cc1OC)CCN(C(=O)COC)[C@H]2Cc1c[nH]c2ccccc12
InChIKey: PCVUOSZJOMGZAD-NRFANRHFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.5, ALogP 3.89, HBA 4, HBD 1, PSA 63.79, QED 0.64
Compound (SMILES): CC(C)[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](CC1CCCCC1)N1C[C@@H]([C@@H](C)O)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: USZLPXJPIURJTG-MFNYXIFISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 599.95, ALogP 5.77, HBA 4, HBD 4, PSA 92.92, QED 0.26
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(Nc3nccc(N4CCCCC4)n3)cc2)ccn1
InChIKey: ZIWQBCKDJZBDIR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of Tak1/Tab1 (unknown origin) assessed as inhibition of Tak1 kinase activity preincubated for 30 mins followed by addition of MBP protein and ATP and measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 404.47, ALogP 3.76, HBA 7, HBD 2, PSA 92.27, QED 0.65
Compound (SMILES): NCCCCC1(C(=O)O)CN(Cc2ccccc2Oc2ccccc2)CCP1(=O)O
InChIKey: HJMUGZLCPOUGGN-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.46, ALogP 3.52, HBA 5, HBD 3, PSA 113.09, QED 0.41
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C5CCNCC5)c4)c(=O)n3c2)c1
InChIKey: VSNJNEZKWWXNLY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 531.66, ALogP 3.64, HBA 10, HBD 2, PSA 97.95, QED 0.32
Compound (SMILES): CCc1ccccc1Sc1cc(=O)n(O)c(=O)n1C
InChIKey: PLHVIPWZMISNDN-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pUL89 endonuclease activity using 60 bp dsDNA substrate incubated for 30 mins by ELISA-based biochemical assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 278.33, ALogP 1.5, HBA 6, HBD 1, PSA 64.23, QED 0.68
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(C4CC4)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: OMFQNPORJFLVAF-GZKVFJCDSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.71, ALogP 5.28, HBA 6, HBD 3, PSA 106.25, QED 0.24
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)C4CCOCC4)C3)ncnc21
InChIKey: FQCPBYZODMZDKG-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Biochemical Assay: The PI3-Kinase biochemical assay was optimized using the HTRF kit provided by Upstate (Millipore). The assay kit contains six reagents: 1) 4× Reaction Buffer; 2) native PIP2 (substrate); 3) Stop (EDTA); 4) Detection Mix A (Streptavidin-APC); 5) Detection Mix B (Eu-labeled Anti-GST plus GST-tagged PH-domain); 6) Detection Mix C. In addition, the following items were obtained or purchased; PI3Kinase (alpha 14-602, beta 14-603, gamma 14-558 and delta 14-604 from Upstate; Millipore), dithiothreitol (Sigma, D-5545), Adenosine-5′ triphosphate (InVitrogen, Cat#AS001A), native PIP3 (PI(3,4,5)P3, diC8, H+, CELLSIGNALS, INC. Cat #907) DMSO (Sigma, 472301).PI3Kinase Reaction Buffer is prepared by dilution the stock 1:4 with de-ionized water. DTT, PIP2 and Biotin-PIP3 were added to 1536 assay plate at a final concentration of 5 mM, 5 mM and 25 nM on the day of use. Enzyme addition and compound pre-incubation are initiated by the addition of 1.25 ul of PI3K (at twice its final concentration) in the 1× reaction buffer to all wells using a BioRaptor. Plates are incubated at room temperature for 15 minutes. Reactions are initiated by addition of 1.25 ul of 2× substrate solution (PIP2 and ATP in 1× reaction buffer) using BioRaptor. Plates are incubated in humidified chamber at room temperature for one hour. Reactions are quenched by addition of 0.625 uL of stop solution to all wells using the BioRaptor. The quenched reactions are then processed to detect product formation by adding 0.625 uL of Detection Solution to all wells using the BioRaptor (Detection mix C, Detection Mix A, and Detection Mix B combined together in an 18:1:1 ratio prepared 2 hours prior to use). Following a one hour incubation in the dark, the HTRF signal is measured on the Envision plate reader set for 330 nm excitation and dual emission detection at 620 nM (Eu) and 665 nM (APC).
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 437.5, ALogP 2.02, HBA 9, HBD 0, PSA 108.15, QED 0.6
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)c1ccc(Cl)cc1
InChIKey: SUNQLMGVQUFWJM-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 320.76, ALogP 3.61, HBA 5, HBD 3, PSA 82.45, QED 0.63
Compound (SMILES): CN(C)c1ccnc2c1ccn2C(=O)NS(=O)(=O)c1ccccc1
InChIKey: VQUVTKNUNIROJD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 transfected in COS7 cells using pNP-TMP as substrate incubated for 35 mins
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 344.4, ALogP 2.05, HBA 6, HBD 1, PSA 84.3, QED 0.79
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: HARIRIFEHUODNK-XKEUUMNBSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of 125I-glucagon from human GCGR expressed in HEK293 cells membranes incubated for 6 hrs by liquid scintillation counting method
Measurement: IC50 = 36.38 nM (pChEMBL 7.440000057220459)
Descriptors: MW 3199.6
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(O)c4)c4c(N)ncnc43)C2)CC1
InChIKey: HDWGWERBFXSKLX-CALCHBBNSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 406.49, ALogP 2.25, HBA 7, HBD 2, PSA 100.51, QED 0.69
Compound (SMILES): O=C1NC(=O)C(c2ccc(-c3ccc(Br)cc3)cc2)=C1O
InChIKey: WMLWRZOUOGMDNS-UHFFFAOYSA-N
Target: Hydroxyacid oxidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: I3LVF1
Assay: Inhibition of pig HAO1 in presence of NADH by spectrometry analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 344.16, ALogP 3.04, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2nc(Cl)nc(Sc3ccc(Cl)cc3)n2)cc1
InChIKey: LXIOODYBYZYQIM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in Ach-induced current at -90 mV membrane potential by two electrode voltage-clamp assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 433.24, ALogP 5.97, HBA 6, HBD 1, PSA 59.93, QED 0.54
Compound (SMILES): O=C(CCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: GGABAPWHMDCPPG-LFGLZHBQSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 965.16, ALogP 4.04, HBA 10, HBD 4, PSA 181.96, QED 0.16
Compound (SMILES): CNC(=O)c1nc(-c2ccc(NC(=O)[C@H](O)c3cc(F)cc(F)c3)cc2C)cnc1N
InChIKey: WFLLOUGNTSBEON-GOSISDBHSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.41, ALogP 2.34, HBA 6, HBD 4, PSA 130.23, QED 0.49
Compound (SMILES): Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3ccc4[nH]ccc4c3)nc12
InChIKey: GAJKENOPSPMRCK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 31.66 nM (pChEMBL 7.5)
Descriptors: MW 635.75, ALogP 4.79, HBA 9, HBD 2, PSA 133.82, QED 0.27
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)N1CCC2C(CCCN2C(=O)OC2CC2)C1
InChIKey: VIBMUELSYKYESW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 405.93, ALogP 3.75, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): O=C(O)c1cccc(COc2cccc(Cl)c2Cl)c1
InChIKey: BQPYAKYXWINEQQ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 297.14, ALogP 4.27, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CC(C)C(Cc1ncc[nH]1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: NXTZDGMEDUTZQA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 375.45, ALogP 5.04, HBA 2, HBD 2, PSA 61.54, QED 0.51
Compound (SMILES): CN(C)CCCOc1ccc(/C=C/c2cc(=O)c(O)co2)cc1
InChIKey: FJNDFJVVXJIMAU-RMKNXTFCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor by TR-FRET assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 315.37, ALogP 2.85, HBA 5, HBD 1, PSA 62.91, QED 0.8
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2cnc(Cl)nc2)ccn1
InChIKey: GFBSGGZHIDMLBC-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 365.82, ALogP 2.91, HBA 5, HBD 1, PSA 85, QED 0.72
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(Cl)c2)ccn1
InChIKey: NRTUXLLXCUHZKL-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 381.84, ALogP 4.26, HBA 3, HBD 1, PSA 59.22, QED 0.73
Compound (SMILES): O=CN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: JPGUEKOOSRXUSX-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 503.52, ALogP 7.23, HBA 2, HBD 1, PSA 57.61, QED 0.29
Compound (SMILES): CC(=O)NCCC1CCc2ccc3nc(CO)oc3c21
InChIKey: YIMZWSKKOJHNCV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 274.32, ALogP 1.88, HBA 4, HBD 2, PSA 75.36, QED 0.89
Compound (SMILES): CCOC(=O)c1cnc(CCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: WHHZQMOJGPQGSK-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 459.57, ALogP 2.18, HBA 7, HBD 4, PSA 125.47, QED 0.2
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CC[C@H]1C[C@@H](Oc1cnccn1)C2
InChIKey: PDGQXFQZDGTJNU-WDNDVIMCSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 363.44, ALogP 1.58, HBA 6, HBD 1, PSA 101.07, QED 0.88
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CN(C(=O)CCC#N)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: OVKUOSKLCGLQFP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 563.48, ALogP 3.73, HBA 6, HBD 2, PSA 127.57, QED 0.52
Compound (SMILES): CCC[C@H](c1nc2ccc(Br)cc2c(=O)n1CC)N1CCN[C@@H](CC)C1
InChIKey: MWCUREFJRULTRF-MAUKXSAKSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 421.38, ALogP 3.7, HBA 5, HBD 1, PSA 50.16, QED 0.77
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)C2CCN2CCCCCCOc2ccccc2-c2cnc1[nH]2
InChIKey: IJLNKULSDASGKT-LFQPHHBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 480.65, ALogP 5.19, HBA 5, HBD 2, PSA 87.32, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)NCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: KBKSMDYDAPKOLH-DRWBRMNDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 1845.43
Compound (SMILES): COc1ccc(OCC2CN(C(=O)NCc3ccc4c(ccn4C)c3)C2)cc1
InChIKey: QSSSNUJBENYCCM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 379.46, ALogP 3.41, HBA 4, HBD 1, PSA 55.73, QED 0.71
Compound (SMILES): Cc1c(CN2CC3(CCN(c4nccn5ccnc45)CC3)NC2=O)c(=O)oc2cc(OCC(C)c3ccccc3)ccc12
InChIKey: DXZIFYLQKRVPBF-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 578.67, ALogP 4.89, HBA 8, HBD 1, PSA 105.21, QED 0.27
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(c4ccccc4O)CC3)c(O)cc(O)c12
InChIKey: JHCVUGJIHPEYQR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 460.49, ALogP 3.6, HBA 8, HBD 4, PSA 117.61, QED 0.36
Compound (SMILES): O=C(CCn1c2ccccc2c2cnccc21)N1c2ccccc2Sc2ccccc21
InChIKey: FYRFGJSXHGSSRA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1-1a/NR2A receptor expressed in transgenic mouse fibroblast cells assessed as inhibition of L-glutamate-induced excitotoxicity by measuring LDH activity by cell based assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 421.53, ALogP 6.41, HBA 4, HBD 0, PSA 38.13, QED 0.34
Compound (SMILES): Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3cccc(C(F)(F)F)c3)nn2)cc1F
InChIKey: KAQNNXSCCLONFV-MAUKXSAKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 394.35, ALogP 4.21, HBA 4, HBD 1, PSA 42.74, QED 0.66
Compound (SMILES): COc1ccc(Nc2ccccc2C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: ASYAAYMGNJCTGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 385.47, ALogP 4.89, HBA 3, HBD 3, PSA 66.15, QED 0.42
Compound (SMILES): Cl.Nc1c2c(nc3ccc(F)cc13)CCCC2
InChIKey: QBCQWDJADJKQSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 216.26, ALogP 2.83, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): CNC(=O)c1ccc(-c2sc(N)nc2CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O)cc1
InChIKey: JEUXXUDUSRSICQ-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor by cell free assay
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 531.31, ALogP 1.68, HBA 10, HBD 6, PSA 227.83, QED 0.18
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4ccc5ncccc5c4)n3c2)cc1)N1CCOCC1
InChIKey: PQAKQADTDVGYOC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK1 (1 to 424 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 370.8 nM (pChEMBL 6.429999828338623)
Descriptors: MW 434.5, ALogP 4.69, HBA 5, HBD 0, PSA 59.73, QED 0.41
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cn1)C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2
InChIKey: LPAJIUVDHMMEBG-ODNNXGBQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic substrate incubated for 1 hrs by fluorescence plate reader assay
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 343.47, ALogP 3.38, HBA 4, HBD 2, PSA 65.46, QED 0.65
Compound (SMILES): CCc1ccc(S(=O)(=O)c2c(C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2C)cc1
InChIKey: YCDMNFKHKZBRGK-UHFFFAOYSA-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 GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 504.05, ALogP 5.94, HBA 5, HBD 1, PSA 85.6, QED 0.37
Compound (SMILES): O=C([O-])c1ccc2c(ccc3ccnc(Cl)c32)c1.[Na+]
InChIKey: ZGAMTELLVUVYFU-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 257.68, ALogP 3.74, HBA 2, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3cccnc3OC)cc2)c(O)c1-c1c(OC)cccc1OC
InChIKey: YVAQLZOVQXLZTG-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 550.63, ALogP 5.01, HBA 8, HBD 2, PSA 127.81, QED 0.28
Compound (SMILES): CNC(=O)c1cccc(C#Cc2ccccc2Nc2ncnc3ccc(Cl)nc23)c1
InChIKey: ULECQUNQVVBYOR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MKN1 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.87, ALogP 4.18, HBA 5, HBD 2, PSA 79.8, QED 0.39
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C(O)c1cccc(Cl)c1
InChIKey: RQYBHYVLXAGXKU-IQXGBBENSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 553.06, ALogP 2.58, HBA 10, HBD 4, PSA 164.73, QED 0.29
Compound (SMILES): COc1cc(-c2cc(OC)c(OC)c(OC)c2)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: GICYQXUEIAGIQU-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 485.5, ALogP 3.74, HBA 8, HBD 2, PSA 118.91, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1CCCN1C(=O)c1cc2cc(O)c(O)cc2s1
InChIKey: YQWYZZLAJOUUEK-AWEZNQCLSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 382.44, ALogP 3.56, HBA 5, HBD 3, PSA 89.87, QED 0.6
Compound (SMILES): CC(C)CCCN1C(=N)N([C@H](CC2CCCCC2)N2CCC[C@H]2CN2C(=N)NC[C@H]2CC(C)C)C[C@H]1C(C)C
InChIKey: ICHKBBGYYMTILV-RRGQHJHPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 543.89, ALogP 6.02, HBA 3, HBD 3, PSA 72.69, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cc(CCN2CCN(C3COC3)CC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: KUWVKPGSIKXDCM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 677.63, ALogP 6.36, HBA 9, HBD 2, PSA 101.08, QED 0.18
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@@H]3CCCC[C@H]3O)n2)CC1
InChIKey: DVUNGPQTHUTIIF-QHSBEEBCSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 363.46, ALogP 1.66, HBA 7, HBD 4, PSA 122.39, QED 0.61
Compound (SMILES): CCOC(=O)/C=C/COc1c2c(cc3oc4cc(OCc5cccc(F)c5)c(OC)c(CC=C(C)C)c4c(=O)c13)OC(C)(C)C=C2
InChIKey: XLZQXYHUGKYXDI-FMIVXFBMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86-413) (unknown origin) expressed in Escherichia coli BL21 assessed as using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 628.69, ALogP 7.86, HBA 8, HBD 0, PSA 93.43, QED 0.07
Compound (SMILES): O=c1ccc2ccc(OCCCCNCC3CC3c3cccc4ccccc34)cc2[nH]1
InChIKey: PPICFYYJZAROHJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 98.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 412.53, ALogP 5.23, HBA 3, HBD 2, PSA 54.12, QED 0.37
Compound (SMILES): NC1CC1c1ccc(NC(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)cc1
InChIKey: YSHCPCIXRXSLEV-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human LSD1/CoREST expressed in Escherichia coli using monomethylated H3-K4 peptide as substrate preincubated for 15 mins followed by substrate addition by amplex ultra red and HRP reagent based fluorescence method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 401.47, ALogP 4.5, HBA 4, HBD 3, PSA 93.45, QED 0.57
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNCc3cccc(Cl)c3)c2C1=O
InChIKey: GMTMGZMKBXOADO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 573.05, ALogP 3.97, HBA 6, HBD 2, PSA 111.81, QED 0.34
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@H](CCCCN)NC1=O
InChIKey: NBMXFVMUJZRZSP-FKRLEHQTSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1128.31
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(CC3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: WZXCBFSKSWUTOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 645.71, ALogP 4.39, HBA 10, HBD 1, PSA 114.59, QED 0.3
Compound (SMILES): CCCCc1[nH]c(=O)c(C(=O)NCc2ccccc2)c(O)c1-c1c(OC)cccc1OC
InChIKey: KMUPUZGUBANICT-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 436.51, ALogP 4.04, HBA 5, HBD 3, PSA 100.65, QED 0.47
Compound (SMILES): O=C(Oc1ccc(OCc2ccccc2)cc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LMMVXVMJWKBZQV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-1beta stimulated PGE2 production incubated for 24 hrs by EIA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 508, ALogP 6.31, HBA 5, HBD 0, PSA 72.91, QED 0.28
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(-c4cnn(CC(C)(C)O)c4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: ITBIRDCMCAIABM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 616.63, ALogP 4.93, HBA 10, HBD 2, PSA 133.27, QED 0.24
Compound (SMILES): COC(=O)c1cnn2ccc(Oc3ccc4c(c3)COB4O)nc12
InChIKey: OZCYDBALOLUZSP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) assessed as hydrolysis of [3H]-cGMP into [3H]-GMP incubated for 30 mins by scintillation of proximity assay
Measurement: IC50 = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 325.09
Compound (SMILES): CCCCc1nn(-c2nc3ccccc3[nH]2)c(O)c1-c1ccccc1
InChIKey: CHLZBEPIQXHYIE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal His6-tagged KDM4E (1 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-R3 preincubated for 10 mins followed by substrate addition by fluorescence based FDH-coupled assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 332.41, ALogP 4.46, HBA 4, HBD 2, PSA 66.73, QED 0.57
Compound (SMILES): Clc1cc2[nH]nc(-c3cnn(-c4ccccc4)c3)c2cc1N[C@@H]1CCNC1
InChIKey: UMMMHBBIKWZESI-CQSZACIVSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 378.87, ALogP 3.84, HBA 5, HBD 3, PSA 70.56, QED 0.5