lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSCCNC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC1=O
InChIKey: PGYQBTHDSQHEAE-OZRKLFKKSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinylated human PCSK9 measured after 2 hrs by Lance Streptavidin Europium based FRET assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1401.63
Compound (SMILES): COc1cc(CNC(=O)CCCCCCNc2c3c(nc4cc(Cl)ccc24)CC2C=C(C)CC3C2)ccc1O
InChIKey: JGUYMIZRMYBDGV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 548.13, ALogP 7.28, HBA 5, HBD 3, PSA 83.48, QED 0.17
Compound (SMILES): CCC(/C=C1\OC(=O)NC1=O)(CC)c1ccc(-c2ccc3c(c2)OC(C)(C)CC3)[nH]c1=O
InChIKey: RQLYGYFOVSPQDL-ZHZULCJRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 436.51, ALogP 4.35, HBA 5, HBD 2, PSA 97.49, QED 0.68
Compound (SMILES): CC[N+]1=C(/C=C/C2=C3Oc4cc(O)cc(OCCCCCCCC(=O)O)c4C=C3CCC2)C(C)(C)c2ccccc21.[I-]
InChIKey: ZDHUPUSLQWLENE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate incubated for 24 hrs measured after 30 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 556.72, ALogP 8.06, HBA 4, HBD 2, PSA 79, QED 0.2
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(COc2ccc(Cl)c(Cl)c2)n1
InChIKey: MZIWWENHLVYLFI-JTQLQIEISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 475.3, ALogP 3.52, HBA 6, HBD 1, PSA 95.32, QED 0.69
Compound (SMILES): Cn1ncc(-c2nc(N[C@H]3CC[C@H](N)CC3)ncc2Cl)c1CC1CC1
InChIKey: RVZJFCNYSSUDCU-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Binding affinity to wild-type human full length CDK7 (M1 to L344 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 360.89, ALogP 3.16, HBA 6, HBD 2, PSA 81.65, QED 0.86
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCS(=O)(=O)CC2)n1
InChIKey: ITJINJGDZBKHNE-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 443.57, ALogP 1.53, HBA 7, HBD 1, PSA 95.5, QED 0.66
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCOC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: GCQNLNSYCUPOFX-LRTDYKAYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 626.56, ALogP 4.29, HBA 6, HBD 2, PSA 124.45, QED 0.22
Compound (SMILES): CO[C@@H]1[C@H](N)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIKey: LSUPPPFXULBCSG-WQTPIHHPSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 466.5, ALogP 3.73, HBA 7, HBD 2, PSA 100.51, QED 0.37
Compound (SMILES): CN(C)Cc1ccc(-c2ccc3c(Cl)cc(C(N)=O)n3n2)cc1
InChIKey: RUOPPILAFNBOIX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 93.27 nM (pChEMBL 7.03000020980835)
Descriptors: MW 328.8, ALogP 2.82, HBA 4, HBD 1, PSA 63.63, QED 0.8
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@H](N)Cc4ccccc4)cnn3)cc12
InChIKey: XDHOWXKVMOCCOA-QGZVFWFLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 359.43, ALogP 3.28, HBA 5, HBD 2, PSA 89.71, QED 0.55
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)nc2sccc12
InChIKey: QHIRMUBXJDXTRL-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 3322 nM (pChEMBL 5.480000019073486)
Descriptors: MW 560.71, ALogP 5.46, HBA 9, HBD 1, PSA 111.45, QED 0.3
Compound (SMILES): C[C@@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JNGVJMBLXIUVRD-GOSISDBHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to Androgen receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 389.33, ALogP 3.22, HBA 5, HBD 2, PSA 106.14, QED 0.82
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(N3CCC[C@H](O)C3)ccn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: FPKMDSYENNGYGH-YOEHRIQHSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.46, ALogP 2.23, HBA 8, HBD 2, PSA 101.1, QED 0.56
Compound (SMILES): CCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(SC)s1
InChIKey: UIEBLUZPSFAFOC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Antagonist activity at Rev-Erb alpha (unknown origin) by BMAL1-luciferase reporter assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 361.49, ALogP 3.6, HBA 5, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c(OCc3ccccc3Cl)n2)C1
InChIKey: IHBVKHSELXYULJ-XLYLLUQFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 554.09, ALogP 4.67, HBA 6, HBD 3, PSA 111.99, QED 0.44
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)cncc5[nH]4)c3n2)c1
InChIKey: KPHQDQVOFAGGDK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 550.65, ALogP 5.56, HBA 8, HBD 4, PSA 123.33, QED 0.18
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)Nc3cc(C)ccn3)ccc2c1
InChIKey: QUOGFPPPCZTQAX-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Displacement of tracer K5 from N-terminal nanoluciferase-tagged RIOK2 (unknown origin) expressed in HEK293 cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 320.39, ALogP 4.29, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): C=CCOC(C)(C)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: VQEOXITYZCCONL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 512.46, ALogP 6.11, HBA 7, HBD 2, PSA 84.85, QED 0.26
Compound (SMILES): O=C(NCCCCNC(=O)NCc1ccco1)NCc1ccco1
InChIKey: WGAVDVZHIBFAQP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 1802 nM (pChEMBL 5.739999771118164)
Descriptors: MW 334.38, ALogP 1.95, HBA 4, HBD 4, PSA 108.54, QED 0.53
Compound (SMILES): CN(CCc1ccc(Cl)cc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1
InChIKey: BMYMSRNPIRZYLV-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 429.95, ALogP 2.79, HBA 6, HBD 1, PSA 70.59, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Nc2cccc3[nH]ncc23)n(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: ISKNGPBCLAGNEU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 456.47, ALogP 5.39, HBA 4, HBD 3, PSA 87.63, QED 0.38
Compound (SMILES): CCCCN(c1nc2ccccc2o1)[C@H](C)c1ccc(-c2cc(C(F)(F)F)ccc2-c2nnn[nH]2)cc1
InChIKey: HXTPGDOVFMZPMJ-QGZVFWFLSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 506.53, ALogP 7.06, HBA 6, HBD 1, PSA 83.73, QED 0.24
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)N[C@@H]1C(=O)NC[C@@H]1O
InChIKey: CTXLPYZCBOVVQK-JXFKEZNVSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 (unknown origin) in HEK293 cells assessed as thallium influx incubated for 30 mins by FLIPR based thallium influx assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 417.39, ALogP 2.16, HBA 3, HBD 4, PSA 94.22, QED 0.51
Compound (SMILES): CCn1c(=O)c2ccccc2n2c(=S)[nH]nc12
InChIKey: KRGHJDLASPDNFI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 246.29, ALogP 1.73, HBA 5, HBD 1, PSA 55.09, QED 0.67
Compound (SMILES): CC(C)=CCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: JRWJTHKMDXVUAF-SFHVURJKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.56, ALogP 4.18, HBA 5, HBD 2, PSA 91.76, QED 0.6
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3[nH]ccc3c2)nc1NC1CC1
InChIKey: DPYZQKALUJGSGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of recombinant human ULK1 (1-649) expressed in Sf9 cells using myelin basic protein as substrate by ADP-glo assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 333.32, ALogP 4.29, HBA 4, HBD 3, PSA 65.63, QED 0.67
Compound (SMILES): O=c1ccnc(SCCCCOc2ccc(-c3nnn[nH]3)cc2)[nH]1
InChIKey: GLJBIBLSQAZLGM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A expressed in Sf9 cells using cAMP as substrate after 3 hrs by IMAP TR-FRET assay
Measurement: IC50 = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 344.4, ALogP 1.9, HBA 7, HBD 2, PSA 109.44, QED 0.36
Compound (SMILES): Cc1c(F)c(Nc2ccc(-n3ccnc3)nc2)nc2c1ncn2CC1CC1
InChIKey: GTSIEAATASXETC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 363.4, ALogP 3.61, HBA 7, HBD 1, PSA 73.45, QED 0.59
Compound (SMILES): Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ncc3n2C)c1
InChIKey: PYBODDHYPNEDMF-CALCHBBNSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P41216
Assay: Inhibition of recombinant mouse ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 379.46, ALogP 3.89, HBA 5, HBD 1, PSA 77.24, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCC2CCOCC2)cc1OCc1ccccc1
InChIKey: PHQDTOAZCKMRCE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.49, ALogP 3.77, HBA 4, HBD 2, PSA 76.66, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(=O)N1CCC(c2ccnc3cc(F)ccc23)CC1
InChIKey: YGTYDVZFWKZLEQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 411.86, ALogP 4.37, HBA 3, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): CN1Cc2c(O)cccc2CN2CC[C@@]1(c1ccccc1)C2
InChIKey: LFWPMVMDECZGDD-IBGZPJMESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Gi/G0-coupled mu opioid receptor expressed in human U2OS cells co-expressing EA-tagged beta-arrestin2 assessed as beta-arrestin 2 recruitment by PathHunter assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 294.4, ALogP 2.94, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1ccc(Oc2ccccc2)cc1
InChIKey: LKLGMHSYFYZQPL-MOSHPQCFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD transfected in human HEK293T cells co-expressing pFR-Luc/pRL incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 390.46, ALogP 5.21, HBA 5, HBD 1, PSA 60.33, QED 0.62
Compound (SMILES): C[C@H](O)CNC(=O)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: PFZGVNNSJDKHBA-WWFMAZNKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 599.54, ALogP 5.25, HBA 4, HBD 2, PSA 83.47, QED 0.35
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(C(=O)NC4CCOCC4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: VGHDTBHFWDCDDF-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 458.56, ALogP 4.2, HBA 4, HBD 2, PSA 87.32, QED 0.6
Compound (SMILES): C[C@@H](NC(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: AIVKPWOTSBPMEP-ZACQAIPSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma/LPS-stimulated human whole blood preincubated for 4 hrs followed by IFNgamma/LPS stimulation and incubated for 18 hrs by Rapid-fire mass spectrometry analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 425.94, ALogP 6.51, HBA 2, HBD 2, PSA 54.02, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccnc(Nc3cnn(CCOC)c3)n2)c1
InChIKey: HBOFECHJKDFFLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 364.41, ALogP 2.85, HBA 7, HBD 2, PSA 93.96, QED 0.6
Compound (SMILES): NCC[C@@H]1CCC[C@@H](c2ccccc2)C1
InChIKey: VOCNKBDRLMNOEE-GXTWGEPZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 203.33, ALogP 3.31, HBA 1, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2c1NCCC2
InChIKey: GOIVTHBYSQAHEL-DQEYMECFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 581.71, ALogP 2.15, HBA 7, HBD 5, PSA 146.89, QED 0.21
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCNC(=O)CCC(=O)N2CCN([C@H]3CC[C@@H](Nc4ncnn5ccc(C(C)C)c45)CC3)CC2)C(C)(C)C)cc1
InChIKey: GQOXYAWWUOXXBT-QXJHHGFPSA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Inhibition of kinase tracer 236 binding to recombinant human full-length GST-tagged IRAK3 expressed in insect cells by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 940.23, ALogP 4.64, HBA 13, HBD 5, PSA 206.5, QED 0.09
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: JJXKOCUFQVEZLA-VFCFBJKWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length C-terminal FLAG-tagged human HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 505.41, ALogP 4.21, HBA 6, HBD 5, PSA 137.04, QED 0.1
Compound (SMILES): CCCCCCCCc1cn(CC(O)(P(=O)([O-])O)P(=O)([O-])O)nn1.[Na+].[Na+]
InChIKey: WDMHKNRFDOFBQO-UHFFFAOYSA-L
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGPPS in human MIA PaCa-2 cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 385.29, ALogP 1.18, HBA 6, HBD 5, PSA 166, QED 0.28
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccc(F)cn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: XERZTQYIKGDCJF-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 398.32, ALogP 2.41, HBA 6, HBD 1, PSA 77.63, QED 0.67
Compound (SMILES): CCCCCCNC(=O)n1cc(OC(C)=O)c(=O)[nH]c1=O
InChIKey: VQLOTZYIDCPZLI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH using [3H]-AEA as substrate by liquid chromatography-mass spectrometry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 297.31, ALogP 0.6, HBA 6, HBD 2, PSA 110.26, QED 0.59
Compound (SMILES): N#Cc1c(F)cc(-n2c(C(=O)N3CC(F)C3)cc3cccnc32)cc1F
InChIKey: AAKVHLYDKVWMQG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 356.31, ALogP 2.97, HBA 4, HBD 0, PSA 61.92, QED 0.71
Compound (SMILES): COc1cccc(C2=NN(C(=O)Cn3c(=O)oc4ccccc43)C(c3ccccc3Cl)C2)c1
InChIKey: VVCZXYOGYAKIBC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 461.91, ALogP 4.63, HBA 6, HBD 0, PSA 77.04, QED 0.43
Compound (SMILES): O=C(Cc1cccc(Cl)c1)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: DUTLBYFPUBZPJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 445.91, ALogP 3.25, HBA 6, HBD 2, PSA 84.19, QED 0.35
Compound (SMILES): CSc1ccc(-c2cc3c(SCC(=O)O)ncnc3s2)cc1
InChIKey: WTAGZOVFKFVFHM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.47, ALogP 4.26, HBA 6, HBD 1, PSA 63.08, QED 0.55
Compound (SMILES): COc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)nc2c1
InChIKey: OYQWGTRVHRZBSV-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 410.35, ALogP 2.28, HBA 7, HBD 1, PSA 86.86, QED 0.67
Compound (SMILES): COc1cc(C(=O)N2CCC(O)C(C)C2)cn2nc(NCc3cccc(Cl)c3)nc12
InChIKey: JPVYUYJDAAIBGE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 429.91, ALogP 2.85, HBA 7, HBD 2, PSA 91.99, QED 0.65
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(C#N)cc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: CLSGBDYZGYJFSD-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 432.53, ALogP 5.83, HBA 3, HBD 1, PSA 72.78, QED 0.44
Compound (SMILES): CNC(=O)CNC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: XFMOJGUPFIGRKI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 287.36, ALogP 1.53, HBA 2, HBD 3, PSA 70.23, QED 0.79
Compound (SMILES): CN1CC[C@H](NC(=O)c2cc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)cs2)C1
InChIKey: PSPGYOROKVJHTA-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 444.95, ALogP 3.67, HBA 6, HBD 3, PSA 91.29, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@H](C)c2ccccc2)c1=O
InChIKey: OCBAXQWQOJRMEL-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 388.47, ALogP 3.61, HBA 5, HBD 2, PSA 76.02, QED 0.68
Compound (SMILES): CNC(=O)c1ccc2c(c1)c(-c1nc3c(-n4cc(CN(C)C)cn4)ccnc3[nH]1)cn2C
InChIKey: LTVGCRDGTQYHRM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 428.5, ALogP 2.72, HBA 7, HBD 2, PSA 96.66, QED 0.45
Compound (SMILES): NC1(c2ccccc2)CC1(F)c1ccccc1
InChIKey: OGVYLPHSSJTUKP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 227.28, ALogP 3.11, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CCCCC(NC1=NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H](NC(=O)C1CCCC(NC(=O)[C@H](CC(C)(C)C)n2cc(CC3CCCCC3)nn2)C1)C(N)=O
InChIKey: RQWFURHOXSOIBT-QQEKUJKQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 782.02, ALogP 3.44, HBA 10, HBD 5, PSA 219.63, QED 0.17
Compound (SMILES): CN1CC2(CCN(CCc3ccccc3)CC2)OCC1=O
InChIKey: CVVYSURPMNUFBQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of 3H](+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 288.39, ALogP 1.55, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COc1ccc(-n2c(C3CCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: CQJOLSZKWFRIAR-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Positive allosteric modulator activity at human dopamine D5 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 81.7 nM)
Measurement: EC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 401.47, ALogP 3.9, HBA 6, HBD 0, PSA 66.12, QED 0.49
Compound (SMILES): O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2N2CCN(C(=O)Cc3ccccc3)CC2)c1
InChIKey: FIQFMRQSQVAXDS-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) transfected in human U2OS cells assessed as inhibition of methylation of monomethyl p53 peptide incubated for 24 hrs by immunofluorescence assay
Measurement: IC50 = 1002 nM (pChEMBL 6)
Descriptors: MW 511.67, ALogP 3.86, HBA 5, HBD 1, PSA 68.78, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cn1
InChIKey: HVEOEVJLUUUHNZ-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: Wnt activity assay: Reporter cell lines were generated by stably transducing cells of cancer cell lines (e.g., colon cancer) with a lentiviral construct that include a Wnt-responsive promoter driving expression of the firefly luciferase gene.Lentiviral constructs were made in which the SP5 promoter, a promoter having eight TCF/LEF binding sites derived from the SP5 promoter, was linked upstream of the firefly luciferase gene. The lentiviral constructs included a hygromycin resistance gene as a selectable marker. The SP5 promoter construct was used to transduce SW480 cells, a colon cancer cell line having a mutated APC gene that generates a truncated APC protein, leading to de-regulated accumulation of β-catenin. A control cell line was generated using another lentiviral construct containing the luciferase gene under the control of the SV40 promoter which does not require β-catenin for activation.Cultured SW480 cells bearing a reporter construct were distributed at approximately 10,000 cells per well into 384 well multiwell plates. Compounds were then added to the wells in half-log dilutions using a three micromolar top concentration. A series of control wells for each cell type received only buffer and compound solvent. Twenty-four hours after the addition of compound, reporter activity for luciferases was assayed, for example, by addition of the BrightGlo luminescence reagent (Promega) and the Victor3 plate reader (Perkin Elmer). Readings were normalized to DMSO only treated cells, and normalized activities were then used for the IC50 calculations.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 426.52, ALogP 4.57, HBA 5, HBD 2, PSA 86.8, QED 0.49
Compound (SMILES): CN1C[C@@H](c2ccccc2Cl)[C@@]2(CSc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O
InChIKey: SIJFZRHSHYOLLN-RXFWQSSRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10110 nM (pChEMBL 5)
Descriptors: MW 473.98, ALogP 5.16, HBA 5, HBD 0, PSA 54.45, QED 0.46
Compound (SMILES): CN(Cc1ccc2nccn2c1)c1nnc(-c2ccc(-c3ccccc3Cl)cc2)o1
InChIKey: WPRJOLMYEVNSEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of GST-tagged Tyro3 (unknown origin) (453 to 890 residues) using Axltide (KKSRGDYMTMQIG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.88, ALogP 5.34, HBA 6, HBD 0, PSA 59.46, QED 0.39
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1Cl
InChIKey: BMFWCARUVZTJGG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human CBP by isothermal titration calorimetry
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 495.02, ALogP 5.09, HBA 7, HBD 0, PSA 65.55, QED 0.34
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@]2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: WPNANUSCDOZUBH-DOQJBMMISA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 437.89, ALogP 6.45, HBA 2, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(OC3CCC4(CC3)CCN(CC3CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC3)CC4)nc2)N1CC(C)(C)F
InChIKey: YVQDCQVRYNZDBP-MPNICMQISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent ligand from human recombinant GST-tagged ER-alpha ligand binding domain (307 to 554 residues) incubated for 15 mins by TR-FRET based competitive assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 845.08, ALogP 7.12, HBA 9, HBD 2, PSA 127, QED 0.17
Compound (SMILES): Cc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccccc43)C(c3ccccc3)C2)cc1
InChIKey: BDFTXXQAWRHHEH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 411.46, ALogP 4.28, HBA 5, HBD 0, PSA 67.81, QED 0.5
Compound (SMILES): CCn1cc(NC(=O)NCc2ccc(F)cc2)c2cc(NC(=O)c3ccc(CN4CCN(CCO)CC4)cc3)ccc21
InChIKey: DSPZDJJNHNABKD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 572.69, ALogP 4.48, HBA 6, HBD 4, PSA 101.87, QED 0.22
Compound (SMILES): COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N(C)C(=O)N12
InChIKey: WOQPQGXRTGWZQF-OIFRRMEBSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between exogenous LDL and HDL in 2% human serum
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 737.62, ALogP 9.8, HBA 4, HBD 1, PSA 82.97, QED 0.2
Compound (SMILES): CCN(CC)c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: ONRHJGUSYZMWML-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 332.41, ALogP 4.1, HBA 5, HBD 2, PSA 69.73, QED 0.58
Compound (SMILES): CC1(CN)CCN(c2ncc(Sc3cccc(Cl)c3Cl)[nH]c2=O)CC1
InChIKey: BDVBRXRTCUTPGF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of SHP2 (unknown origin) using DiFMUP as substrate preincubated for 60 mins in presence of activating peptide IRS-1 followed by substrate addition and measured after 60 mins by fluorescence method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 399.35, ALogP 3.79, HBA 5, HBD 2, PSA 75.01, QED 0.82
Compound (SMILES): CO[C@H]1[C@@H](N2CC[C@@H](O)C2=O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: YBWJBUYRRHZVFX-VDYOCSOSSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 536.59, ALogP 3.73, HBA 7, HBD 2, PSA 97.96, QED 0.36
Compound (SMILES): N[C@H](C(=O)N[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O)C1CCCC1
InChIKey: KJKJXVBQGFLJSJ-VOAKCMCISA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human Arg1 by TOGA assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 341.22
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@H](NC(=O)CN=[N+]=[N-])C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: WCLXSHAWFUUDKF-FQEVSTJZSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 493.57, ALogP 2.24, HBA 5, HBD 5, PSA 175.18, QED 0.08
Compound (SMILES): Cc1nc(/C=C/C(=O)Oc2ccc3c(=O)c(-c4c(F)cccc4Cl)c(C)oc3c2)cs1
InChIKey: CSWPXSLSOFLSSI-RMKNXTFCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.89, ALogP 5.94, HBA 6, HBD 0, PSA 69.4, QED 0.22
Compound (SMILES): [2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])[C@H]1C[C@@H](O)[C@H](CC(C)C)CN1CC2
InChIKey: WEQLWGNDNRARGE-CNKZGOAESA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2 in rat brain
Measurement: Ki = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 319.45, ALogP 3.03, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cc(F)cc(OC)c3)ccc12
InChIKey: UNAYSWXKPFPASH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 430.44, ALogP 4.75, HBA 4, HBD 3, PSA 96.11, QED 0.38
Compound (SMILES): CCCCCC(=O)Nc1ccccc1
InChIKey: JBTCHCWUNMZNEO-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri luxR expressed in Escherichia coli NM522 in presence of 3-oxo-C6-HSL
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 191.27, ALogP 3.21, HBA 1, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): CCCN(CCCN1CCN(c2ccccn2)CC1)C(=O)c1ccccc1
InChIKey: TYKZFVYOFIERGU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: IC50 = 6935 nM (pChEMBL 5.159999847412109)
Descriptors: MW 366.51, ALogP 3.15, HBA 4, HBD 0, PSA 39.68, QED 0.72
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]nc(F)c23)[C@@H](c2ncc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)F
InChIKey: XFDBWZWHJOLNAF-DMZKTXOQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labelled fluormone ES2 from human recombinant GST tagged ER alpha LBD ( 282 to 595 residues) expressed in baculovirus infected insect cells incubate for 20 mins measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 512.5, ALogP 4.59, HBA 5, HBD 2, PSA 60.08, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O
InChIKey: CIKOUXVUWTYVSE-RDNHWZOISA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using PEA as substrate in presence of 100 uM AdoMet as co-substrate by Sigma-plot analysis
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 499.64, ALogP 0.85, HBA 11, HBD 5, PSA 143.37, QED 0.25
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(C)CC2
InChIKey: FKFTVEPJIOFORF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 502.04, ALogP 4.8, HBA 8, HBD 2, PSA 96.45, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(Nc4ccc(NC(=O)C(c5ccccc5)N5Cc6ccccc6C5=O)cc4)c23)c1
InChIKey: ZVDWZJCNOLVONI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 793.93, ALogP 8.25, HBA 8, HBD 4, PSA 138.59, QED 0.1
Compound (SMILES): C#CCCCCCNC(=O)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: ZQOOZBCGGHKMAZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from recombinant human A2AAR expressed in HEK293 cell membranes
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 392.42, ALogP 2.59, HBA 8, HBD 2, PSA 115.17, QED 0.37
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: YVKFMPHAYJWWQG-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 745.8, ALogP 5.53, HBA 8, HBD 2, PSA 150.39, QED 0.2
Compound (SMILES): COc1ccccc1-c1cccc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)c1
InChIKey: CJFOZLDVEYPCLD-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 820.5 nM (pChEMBL 6.090000152587891)
Descriptors: MW 415.54, ALogP 5.69, HBA 4, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): C[C@H](CN1CCC[C@H](OC(F)F)C1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: YOGWQNKZBZCDFV-RISCZKNCSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc Lys(TFA) as substrate by fluorogenic assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.39, ALogP 3.58, HBA 6, HBD 1, PSA 80.49, QED 0.65
Compound (SMILES): O=c1oc2cc(O)ccc2c2cc(O)c(O)cc12
InChIKey: HHXMEXZVPJFAIJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of full length N-terminal His-tagged human PKL (2 to 543 residues) expressed in Escherichia coli by kinase Glo luminescence based plate reader assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 244.2, ALogP 2.06, HBA 5, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NC)cc1
InChIKey: KHTJQUVYQMBZEA-RXJZEZJSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 396.53, ALogP 4.21, HBA 3, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(Cl)s6)ccnc5[nH]4)c3n2)c1)C1CCC1
InChIKey: HYVQNADGKXDNNH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 527.01, ALogP 6.08, HBA 7, HBD 3, PSA 125.13, QED 0.25
Compound (SMILES): Cc1cccc(F)c1-c1cc2c(cnn2-c2ccc(N3CCN(C)CC3)cc2)cc1C#N
InChIKey: YCDUCYZVJNKJTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human PBMC assessed as inhibition of SLP76 phosphorylation by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.51, ALogP 4.76, HBA 5, HBD 0, PSA 48.09, QED 0.47
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)C(C)CN)c1
InChIKey: DPBUKMAQMPVPOA-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 443.55, ALogP 3.55, HBA 7, HBD 2, PSA 97.27, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](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](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: JRKQLSWBODLMRE-RJOXTEFSSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 4055.58