lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nc2ccc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: KPMRDQYWRDQDBQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX lysoPLD (unknown origin) using 18:1 LPC as substrate assessed as reduction in choline release by HVA fluorescence based analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 574.69, ALogP 3.12, HBA 10, HBD 1, PSA 104.24, QED 0.36
Compound (SMILES): Cl.Oc1ccc(CCN(CCc2cccc(O)c2)CC2CCCCC2)cc1
InChIKey: YLZVVCFAABRLNX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 1637 nM (pChEMBL 5.789999961853027)
Descriptors: MW 353.51, ALogP 4.77, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): C#CCN1C[C@H](C(=O)NO)[C@H](NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: BGZRRZZFIZMAOA-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 494.57, ALogP 1.84, HBA 7, HBD 3, PSA 120.86, QED 0.25
Compound (SMILES): Cc1ccc(N2CCN(CCNC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: CGHQYGFXZZCOJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.54, ALogP 1.59, HBA 5, HBD 3, PSA 107.77, QED 0.66
Compound (SMILES): CNCc1ccc(-c2cncc(CCc3cc(C)cc(N)n3)c2)cc1
InChIKey: DWEUCJPXVJGNQN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 4213 nM (pChEMBL 5.380000114440918)
Descriptors: MW 332.45, ALogP 3.54, HBA 4, HBD 2, PSA 63.83, QED 0.72
Compound (SMILES): Cc1ccc(Br)c(COc2ccc(CCC(=O)O)cc2C)c1
InChIKey: FSTAUQNZQYZTBV-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.25, ALogP 4.66, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): C#CCN(CCCCCOc1ccc2c(c1)NC(=O)CC2)Cc1ccccc1
InChIKey: MUNZMFHAPSTYQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of 5% rat cortex homogenate AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 376.5, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C4=O)cc1
InChIKey: UZGDAMQMGBFGTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 576.57, ALogP 1.74, HBA 8, HBD 2, PSA 195.08, QED 0.34
Compound (SMILES): Cc1cnccc1-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(C(N)=O)cnn2c1
InChIKey: KIQUQFVYSGGMCG-GCJKJVERSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of His-tagged TYK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 392.51, ALogP 3.12, HBA 6, HBD 3, PSA 111.33, QED 0.63
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccc(OC)cc4)c3c(=O)n12
InChIKey: WSBTVVMUGWIFBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 631.07, ALogP 4.25, HBA 11, HBD 1, PSA 160.77, QED 0.25
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: FTGMNZSEIMJTJA-IRFCIJBXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa-type opioid receptor expressed in HEK293 cells after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 474.45, ALogP 3.03, HBA 4, HBD 0, PSA 60.93, QED 0.67
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2F)nc2ccsc12
InChIKey: JAAQLKKKVDWIAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 566.68, ALogP 4.64, HBA 9, HBD 2, PSA 134.23, QED 0.33
Compound (SMILES): O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCN(C1COC1)C3
InChIKey: YNHRARXBLWKRFA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 427.92, ALogP 2.56, HBA 8, HBD 0, PSA 64.66, QED 0.5
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(N)n3)n2n1
InChIKey: FJAIARRQBXWUMX-VIFPVBQESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 299.34, ALogP 0.95, HBA 8, HBD 3, PSA 114.25, QED 0.64
Compound (SMILES): Cc1cc(CN[C@H](CO)C(=O)O)c(OCc2cccc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C
InChIKey: UWNXGZKSIKQKAH-SSEXGKCCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 594.66, ALogP 5.31, HBA 8, HBD 3, PSA 130.27, QED 0.2
Compound (SMILES): O=C(c1csc(-c2cccc(Cl)c2Cl)n1)N1CCC(O)CC1
InChIKey: ZUFJMWZCIABSLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.26, ALogP 3.71, HBA 4, HBD 1, PSA 53.43, QED 0.89
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCBr)cc1OC2(C)C
InChIKey: KTCLPOUSDJTKJF-HZPDHXFCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes by scintillation counting method
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 437.37, ALogP 5.22, HBA 4, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): COc1cc(C#N)cc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1
InChIKey: HGMWSDRCFLAMIZ-OPXMRZJTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as decrease in sAPP-beta release after 16 to 17 hrs
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 417.51, ALogP 3.91, HBA 6, HBD 1, PSA 89.86, QED 0.82
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(S(C)(=O)=O)CC1
InChIKey: QOEPYORBBSKFRD-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.45, ALogP 0.62, HBA 11, HBD 1, PSA 147.36, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: ASVPOLVJNKXRRI-NNTZBWPESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1757.08
Compound (SMILES): CN[C@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
InChIKey: PUGNZMCPLRURSU-OAHLLOKOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of 10 uM H4B by hemoglobin capture assay
Measurement: Ki = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 360.46, ALogP 3.73, HBA 5, HBD 2, PSA 83.96, QED 0.7
Compound (SMILES): Cc1ccc(O)c(-c2ncc(N[C@@H](CO)c3ccccc3)cc2-c2ccc3[nH]nc(C)c3c2)c1
InChIKey: NDGUSFBZIMQWNQ-SANMLTNESA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 450.54, ALogP 5.76, HBA 5, HBD 4, PSA 94.06, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cncc(-c2cnn(C)c2)c1
InChIKey: BMEXIUCHJUGPRB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus expression system using fluorescent-polyGT as substrate preincubated for 10 mins followed by substrate measured after 1 hr in presence of 167 uM ATP by LanthaScreen TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 479.46, ALogP 5.31, HBA 5, HBD 2, PSA 88.91, QED 0.41
Compound (SMILES): C[C@@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)ccc1C#N
InChIKey: ZCTOUSIBFSPSOQ-LLVKDONJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in CD69 expression measured after 1 hr
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 444.42, ALogP 3.4, HBA 7, HBD 1, PSA 109.54, QED 0.65
Compound (SMILES): CC(=O)N1CCN(c2ccc([C@H]3CN([C@H]4CCc5cccc(F)c54)C[C@@H]3N(C)C)cc2)CC1
InChIKey: HONKOMBKMLYRBQ-AFESJLNVSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to biotin labelled human EED (78 to 441 residues) by SPR assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 450.6, ALogP 3.51, HBA 4, HBD 0, PSA 30.03, QED 0.71
Compound (SMILES): Clc1ccnc2[nH]c(-c3ccc(N4CCNCC4)cc3)cc12
InChIKey: FJQBSGFTULZRMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in full length human BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 312.8, ALogP 3.29, HBA 3, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): O=c1[nH]c(-c2ccc(OCc3ccc(F)cc3F)cc2)nc2ccccc12
InChIKey: JHDBNFXRMWLNDK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin/7-ethoxy-methyloxy-3-cyanocoumarin as substrate by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.35, ALogP 4.45, HBA 3, HBD 1, PSA 54.98, QED 0.58
Compound (SMILES): CCNC(=O)c1cc2c(N3CCOC[C@@H]3C)ccnc2n1C
InChIKey: SYYSMZCCSNLTHZ-NSHDSACASA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: GPCRScan assay: inhibition of D4
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 302.38, ALogP 1.55, HBA 5, HBD 1, PSA 59.39, QED 0.93
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C1CNCCN1CC2
InChIKey: COMVVKFCZPWGAV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 543.09, ALogP 4.31, HBA 9, HBD 3, PSA 108.48, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccccc2/C=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WNKWCHDPGJJDPC-RNIAWFEPSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 5001 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.52, ALogP 2.48, HBA 6, HBD 2, PSA 145.04, QED 0.56
Compound (SMILES): Nc1cc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)ncn1
InChIKey: GYBXQCLWSUJTMN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) assessed as reduction in IL-23 induced STAT3 phosphorylation by cell based ELISA
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 372.22, ALogP 4.05, HBA 6, HBD 3, PSA 105.4, QED 0.5
Compound (SMILES): CCCn1c(Oc2cccc(C(F)(F)F)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: WIJBSDWAEYSXRC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1A receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 406.41, ALogP 5, HBA 5, HBD 1, PSA 72.8, QED 0.65
Compound (SMILES): CCCc1ccc(NC(=O)c2ccccc2NC(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIKey: XPYLSUUYWSRWKK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 1 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 3662 nM (pChEMBL 5.440000057220459)
Descriptors: MW 418.45, ALogP 5.44, HBA 4, HBD 3, PSA 113.37, QED 0.35
Compound (SMILES): O=C(Cc1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F)NCCc1ccccn1
InChIKey: HJILGUROKLBRQN-URXFXBBRSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Bos taurus
UniProt: P43249
Assay: Inhibition of bovine GRK5 after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.56, ALogP 3.62, HBA 6, HBD 2, PSA 81.71, QED 0.48
Compound (SMILES): O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc2ccccc2c1
InChIKey: BXCDGOZRLHWEFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.01, ALogP 5.04, HBA 3, HBD 2, PSA 65.2, QED 0.42
Compound (SMILES): Cl.O=C(O)c1cc([C@H]2CCN[C@@H]2C(=O)O)ccc1Cl
InChIKey: MWFIVBKDCYATMH-QJVKKXMWSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at recombinant rat GluN1a/GluN2A expressed in Xenopus laevis oocytes assessed as inhibition of glycine/glutamate-mediated current responses by two-electrode voltage clamp method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 269.68, ALogP 1.57, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12)c1ccccc1
InChIKey: CPDKCWNAYYOWLG-VWLOTQADSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 (unknown origin) by patchXpress electrophysiology assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 600.73, ALogP 7.86, HBA 4, HBD 1, PSA 48.47, QED 0.23
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccccc3CO)cc12
InChIKey: IBIHVAILDLNSJB-MHZLTWQESA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 250.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.54, ALogP 5.24, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CC(=O)NCC1Cc2ccccc2N(Cc2ccccc2)C1
InChIKey: ILBNCFZSWPRFJV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 294.4, ALogP 3, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc4ccccc34)CC2)n1
InChIKey: NYPZTUJJTVSIOH-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 461.01, ALogP 4.91, HBA 5, HBD 2, PSA 74.07, QED 0.41
Compound (SMILES): C[C@H]1CNC(=N)N1CCc1cccnc1
InChIKey: GIQJQATVWVFAFP-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 204.28, ALogP 0.85, HBA 2, HBD 2, PSA 52.01, QED 0.77
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
InChIKey: RQFUKBAHMUVXDA-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human CBP by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 460.58, ALogP 4.43, HBA 7, HBD 0, PSA 65.55, QED 0.39
Compound (SMILES): C=CS(=O)(=O)Nc1cccc(CNc2c(C(N)=O)cnn3cccc23)c1
InChIKey: LFAMGDQKRVEQOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma32P]ATP by top-count liquid scintillation counting method
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 371.42, ALogP 1.93, HBA 6, HBD 3, PSA 118.59, QED 0.59
Compound (SMILES): CCc1nc2ccc(N3CCN(Cc4cnc[nH]4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: REMDJYSRAUFISE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Biochemical Assay: TABLE VI: (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using the fluorogenic autotaxin substrate FS-3 as substrate. FS-3 is a doubly labeled analog of LPC wherein the fluorophore is quenched through intramolecular energy transfer. Without hENPP2, the emission of the probe is quenched. If the substrate is hydrolyzed by hENPP2, the emission of the probe is not quenched anymore resulting in a fluorescence increase. Inhibition of hENPP2 by compounds will result in a decrease of the signal.10 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 0.4 μg/mL or 0.64 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.0, 250 mM NaCl, 5 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 20 μL. Enzyme mixture is added to compounds and the resulting mixture is incubated for 30 min at room temperature under shaking. The reaction is started by the addition of 20 μL of 0.75 μM FS-3 diluted in the same buffer as described above and the mixture is incubated at 30° C. for 30 min. Fluorescence is read on the Envision (Excitation 485 nm, emission 520 nM).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 516.65, ALogP 4.97, HBA 8, HBD 1, PSA 68.59, QED 0.33
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2S(C)(=O)=O)C(=O)C1(C)C
InChIKey: MOCWCLJANFOWAX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-CD3/anti-CD28-mediated IFNgamma production preincubated for 1 hr followed by anti-CD3/anti-CD28 activation measured after overnight incubation by AlphaLisa assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 490.97, ALogP 2.01, HBA 8, HBD 1, PSA 130.97, QED 0.59
Compound (SMILES): Oc1ccc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)cc1
InChIKey: UDBMFFIMVBBFKP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using woodtide as substrate after 10 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 325.37, ALogP 5.08, HBA 2, HBD 3, PSA 64.7, QED 0.42
Compound (SMILES): COc1cccc(C(O)C[N+](C)(C)C)c1.O=C[O-]
InChIKey: RYYLHCBFVXVJQH-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M3 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 210.3, ALogP 1.43, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): CNC(=O)NCCc1cccc2ccc(OC)nc12
InChIKey: CFXGKPVZFUDUFH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 259.31, ALogP 1.71, HBA 3, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(N(C)C)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: ZVJJERYMYFMJGK-BQYQJAHWSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant cytoplasmic His-tagged FGFR2 (403 to 822 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 592.53, ALogP 3.92, HBA 8, HBD 0, PSA 94.58, QED 0.43
Compound (SMILES): c1cn(-c2cc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncn2)cn1
InChIKey: RLXBHTUZCPORKT-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in HEK293 cell membranes incubated for 2 hrs and measured by gamma counting method
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 325.38, ALogP 0.92, HBA 8, HBD 1, PSA 80.46, QED 0.88
Compound (SMILES): N#Cc1c(N)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1)C1CC1
InChIKey: YMHCSLZTNCXUIU-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 448.88, ALogP 2.15, HBA 10, HBD 4, PSA 177.21, QED 0.36
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCNCC1CCCCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: LGZXNSNDFUQXOX-WDYNHAJCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 460.71, ALogP 5.43, HBA 4, HBD 2, PSA 40.19, QED 0.46
Compound (SMILES): COC[C@@H](C)NCc1cc([C@]2(C)CCSC(N)=N2)c(F)cc1F
InChIKey: HKFFPSFZJNYNQZ-HWPZZCPQSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) by cell free assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 343.44, ALogP 2.76, HBA 5, HBD 2, PSA 59.64, QED 0.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MZMPZXWVHXDDHD-XZZRFHDESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 900.09, ALogP -3.47, HBA 13, HBD 10, PSA 353.28, QED 0.07
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3nsc4ccccc34)CC1)CCCC2=O
InChIKey: HAAICBIKCYZOKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 423.54, ALogP 2.5, HBA 8, HBD 0, PSA 71.33, QED 0.64
Compound (SMILES): C[C@@H](CO)NC(=O)c1cnn2c(O)cc(-c3ccccc3)nc12
InChIKey: HXHYZXUIKFXLHE-JTQLQIEISA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS (2 to 522 residues) expressed in Sf9 insect cells assessed as reduction in cGAMP level using ISD DNA as substrate in presence of ATP and GTP after 30 mins by mass spectrometric analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 312.33, ALogP 1.21, HBA 6, HBD 3, PSA 99.75, QED 0.67
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: DEBXSGITWCYLOY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: TGR5/CRE Luciferase Assay: In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene assay. Human embryonic kidney (HEK) 293 cells were transiently co-transfected with pCMV tag4b-TGR5 h (to follow hTGR5 activation) or pCMV AC6-TGR5m (to follow mTGR5 activation) expression plasmids and the pCRE TA-Luciferase reporter plasmid using the JET PEI reagent (Polyplus transfection). Transfected cells were seeded in 96-well plates and incubated overnight with the test compounds at increasing concentrations tested in duplicate. Lithocolic acid (LCA) at 10 μM was used as a positive reference compound. The cAMP-dependent luciferase expression was followed using the BrightGlo reagent according to the manufacturer (Promega) instructions. Luminescence was read with a Mithras plate reader (Berthold). Data were expressed as percentage of the 10 μM LCA value and EC50 values were calculated using XL fit 5 software or GraphPad Prism 5. Concentration-response curves were fitted by a nonlinear regression analysis to a 4 parameter logistic equation.
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 485.53, ALogP 6.37, HBA 6, HBD 0, PSA 39.52, QED 0.27
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: QOKVJCWRNJMDNT-NUXXNWGHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 888.83, ALogP 3.39, HBA 7, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CCC[C@H](O)C2)cc1F
InChIKey: IGVXQZZYKDNDIF-QWRGUYRKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -50 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 419.93, ALogP 3.7, HBA 6, HBD 3, PSA 91.32, QED 0.66
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4ccc(O)c5oc(=O)ccc45)CC3)cc2N1
InChIKey: DMEAUWNQEDPHFL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 477.56, ALogP 3.75, HBA 7, HBD 2, PSA 95.25, QED 0.4
Compound (SMILES): C#CCN1CC[C@@H](NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@](C)(C(=O)NO)C1
InChIKey: MWKQFYFRXFGWCL-VPUSJEBWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 522.63, ALogP 2.62, HBA 7, HBD 3, PSA 120.86, QED 0.24
Compound (SMILES): O=C(C(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: MWOIENLQRWUAHG-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine depleted medium after 5 days by presto blue assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 280.3, ALogP 1.44, HBA 5, HBD 0, PSA 72.68, QED 0.36
Compound (SMILES): CN1CCCN(c2ccc(O)c3c2OCC(=O)N3)CC1
InChIKey: UIGNLOIMCOMSJP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 277.32, ALogP 0.86, HBA 5, HBD 2, PSA 65.04, QED 0.75
Compound (SMILES): CC1CC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC(C)O1
InChIKey: YJQYKCOMUJMJND-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -50 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 433.96, ALogP 4.35, HBA 6, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): CCn1nc(-c2ccnc3ccccc23)cc1-c1cccnn1
InChIKey: QMVNHLUTHJMJEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 3.58, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): O=C(CCCCN1C(=O)[C@@H](CS)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: YLILLKZMOQFEPM-QGZVFWFLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 397.5, ALogP 2.84, HBA 5, HBD 3, PSA 82, QED 0.29
Compound (SMILES): CCc1nc2ccc(C(=O)NCCO)cn2c1N(C)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: AJXBYLMJPOAPRK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.97, ALogP 4.16, HBA 7, HBD 2, PSA 82.76, QED 0.44
Compound (SMILES): O=C1C[C@@]23c4ccccc4N4C(=O)C[C@@H]5OCC=C6CN1[C@H]2C[C@@H]6[C@@H]5[C@H]43
InChIKey: XFSGWRONALENOC-WIEULXQHSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 348.4, ALogP 1.62, HBA 3, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): Cc1nc(N(C(=O)Cc2ccc(-c3ccccc3)cc2)C2CC2)sc1S(N)(=O)=O
InChIKey: ZONNYLPARVFBKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human Carbonic anhydrase 12 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 427.55, ALogP 3.5, HBA 5, HBD 1, PSA 93.36, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: LPUSOZUCMJWCPC-JMBCSMCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1681.03
Compound (SMILES): Cc1cccc(-c2cc(Nc3ccn(C)n3)nc3[nH]cc(C#N)c23)n1
InChIKey: PTVWNEXMHLTTCL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human wild type LRRK2 phosphorylation at ser935 expressed in BacMam transduced HEK293 cells after 48 hrs by in-cell Western assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 329.37, ALogP 3.28, HBA 6, HBD 2, PSA 95.21, QED 0.6
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc2cn[nH]c12
InChIKey: OXSDTRSIBXBIJL-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 353.79, ALogP 4.86, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(Br)c3)nn(-c3nc(C(=O)O)cs3)c2O)cc1
InChIKey: YPPAKQGJYNSQBP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human erythrocytes LDHB using sodium pyruvate as substrate after 5 mins in presence of NAPDH by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 535.4, ALogP 3.4, HBA 8, HBD 3, PSA 148.4, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HCHPYFQNWIFKLD-SQIBDWRESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1026.21
Compound (SMILES): COc1cc2c(ccc(=O)n2C)cc1NS(=O)(=O)c1ccccc1
InChIKey: FFVNHKQONMKRRU-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 344.39, ALogP 2.35, HBA 5, HBD 1, PSA 77.4, QED 0.79
Compound (SMILES): O=C1CCc2cc3cc(c2N1CCCN1CCOCC1)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
InChIKey: JJAULVYQLOLUDN-DRYSHGSZSA-N
Target: Zinc finger and BTB domain-containing protein 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05516
Assay: Inhibition of GAL4 DNA binding domain fused PLZF BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cell reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 624.14, ALogP 3.03, HBA 11, HBD 2, PSA 116.93, QED 0.41
Compound (SMILES): O=c1[nH]c2ccccc2n1[C@H]1CC[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)CC1
InChIKey: VAIVOVBWSUCRJL-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) assessed as reduction in NAD+ consumption by fluorescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 471.95, ALogP 4.92, HBA 7, HBD 1, PSA 94.28, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: DXJFZUSVMFVPOO-ATVWSPHASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHOK1 cells assessed as induction of beta-galactosidase-tagged beta-arrestin2 recruitment incubated for 90 mins by PathHunter enzyme complementation assay
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 3461.85
Compound (SMILES): Cc1ccc(-c2ncc(OC[C@H]3CCNC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: IQVDLEXWAPYWDT-IBGZPJMESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 369.47, ALogP 4.58, HBA 4, HBD 1, PSA 57.94, QED 0.71
Compound (SMILES): Cc1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
InChIKey: MMVNBNVFIIGGPC-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): COc1ccc(N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)cc1
InChIKey: QCXVUWZBKUVOCY-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 392.46, ALogP 1.96, HBA 8, HBD 0, PSA 76.38, QED 0.67
Compound (SMILES): CNS(=O)(=O)c1sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)nc1C.Cl
InChIKey: AEIUYQRNJSKQKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human Carbonic anhydrase 5A assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 416.53, ALogP 2.63, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccc(N(C)C)cc4)cc3)c12
InChIKey: IECXGROAAOYGPH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 386.46, ALogP 4.64, HBA 4, HBD 3, PSA 85.94, QED 0.48
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2ccccc2)C2CCC2)c1
InChIKey: SXZYVROPHSTSRM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 3539 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.43, ALogP 4.03, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)N4CCC(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: KADFHARZPGEJPM-DSSMMGBBSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Human SGLT1 Inhibition Assay: Human sodium/glucose co-transporter type 1 (SGLT1; accession number NP_000334; GI: 4507031) was cloned into pIRESpuro2 vector for mammalian expression (construct: HA-SGLT1-pIRESpuro2). HEK293 cells were transfected with the human HA-SGLT1-pIRESpuro2 vector and the bulk stable cell line was selected in presence of 0.5 μg/mL of puromycin. Human HA-SGLT1 cells were maintained in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin. The HEK293 cells expressing the human HA-SGLT1 were seeded in 384 well plates (30,000 cells/well) in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin, then incubated overnight at 37 C, 5% CO2. Cells were then washed with uptake buffer (140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 5 mM Tris, 1 mg/mL bovine serum albumin (BSA), pH 7.3). Twenty microliters of uptake buffer with or without testing compounds were added to the cells. Then, 20 microliters of uptake buffer containing 14C-AMG (100 nCi) were also added to cells. The cell plates were incubated at 37° C., 5% CO2 for 1-2 hours. After washing the cells with uptake buffer, scintillation fluid was added (40 microliters/well) and 14C-AMG uptake was measured by counting radioactivity using a scintillation coulter (TopCoulter NXT; Packard Instruments).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 612.83, ALogP 3.9, HBA 7, HBD 4, PSA 119.33, QED 0.32
Compound (SMILES): CC(C)(C)Oc1ccc(C[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCCCC(=O)O)C2=O)cc1
InChIKey: FTCRXNUCDQXLQA-SANMLTNESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 498.62, ALogP 5.91, HBA 4, HBD 1, PSA 79.2, QED 0.37
Compound (SMILES): Cc1ccc(-c2cc(C(=O)OCCOc3cc(=O)oc4ccccc34)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ALKQFZOTKQRARU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague Dawley rat Leukocytes assessed as reduction in calcium ionophore A23187-induced LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition measured after 30 mins by ELISA
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 545.57, ALogP 3.84, HBA 9, HBD 1, PSA 143.72, QED 0.18
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1N1CCOC(C)(C)C1=O
InChIKey: TYTIRADWCZUZHM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 435.41, ALogP 3.15, HBA 7, HBD 1, PSA 94.98, QED 0.68
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: ADGGYDAFIHSYFI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H2047R mutant (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 411.39, ALogP 1.21, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(N)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: VSGYGEXKPVPOGT-QBBQCFRVSA-N
Target: Sialidase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWR8
Assay: Inhibition of human N-terminal MBP-fused NEU4 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 433.42, ALogP -1.52, HBA 10, HBD 6, PSA 193.05, QED 0.28
Compound (SMILES): CC[C@H](CO)/N=C/c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1
InChIKey: SZOYOCHRMSEEMG-HFRLZFEPSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 381.48, ALogP 2.77, HBA 7, HBD 3, PSA 95.04, QED 0.5
Compound (SMILES): NCc1ccccc1CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: WDRULORDXYZPQS-FTJBHMTQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 412.58, ALogP 4.13, HBA 4, HBD 2, PSA 54.18, QED 0.64