lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCC(N(C(=O)NCCCn2cncc2C)c2ccc(OC)c(OC)c2)CC1
InChIKey: XDNAJKKQUVYBCW-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 429.57, ALogP 3.3, HBA 6, HBD 1, PSA 71.86, QED 0.62
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)C2=C(CCCC2=O)N1
InChIKey: RQUYKRCFUOCIOT-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cell membrane assessed as stimulation of [35S]-GTPgammaS binding measured after 1 hr in presence of GDP by liquid scintillation spectrometry
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 378.5, ALogP 4.66, HBA 4, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CC(C)(C)C(=O)OC(CCCCCCCCCCCCC(OC(=O)C(C)(C)C)C1=CC(=O)OC1O)C1=CC(=O)OC1O
InChIKey: KZCMRFQJRXMEFE-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Apis mellifera
UniProt: P00630
Assay: Inhibition of bee venom phospholipase A2 preincubated for 1 hr followed by addition of phosphotidylcholine and 1-palmitoyl-2-(1-14C) palmitoyl further incubated for 10 mins and measured after 15 secs by scintillation counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 594.74, ALogP 5.19, HBA 10, HBD 2, PSA 145.66, QED 0.13
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnn(Cc5ccccc5)c4)ccc3s1)CCNC2
InChIKey: QLKUAVDRWWOVHZ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 572.76, ALogP 5.15, HBA 9, HBD 3, PSA 93.1, QED 0.19
Compound (SMILES): [3H]CC([3H])C(=O)N[C@@H](CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: QJZDTDUMJIUCEP-XYVSMWCLSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ after 90 mins in presence of sodium-free HEPES buffer by liquid scintillation counting
Measurement: Kd = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1762.1
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCNc3ccc(-c4nnn[nH]4)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: IPWULONLBWBQHZ-BSTGHFCXSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 641.9, ALogP 8.05, HBA 7, HBD 2, PSA 109.86, QED 0.19
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1C(N)=O)C(C)C
InChIKey: GGFOCYQTASWLPV-HIUFNZKISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 565.07, ALogP -0.25, HBA 6, HBD 5, PSA 193.79, QED 0.22
Compound (SMILES): COCCOCCOc1ccccc1-c1nnc(Nc2ccc(CC(N)=O)cc2F)c2ccsc12
InChIKey: VFWQGMJXTDLSNC-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19357
Assay: Induction of GLUT4 translocation in rat L6-GLUT4myc differentiated myotube cells after 20 mins by chemiluminescent method
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 496.56, ALogP 4.31, HBA 8, HBD 2, PSA 108.59, QED 0.28
Compound (SMILES): O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4c(F)ccc(F)c4F)C3=O)ccc2N1
InChIKey: UOFJQQCRNHPHCG-NRFANRHFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and MnCl2 as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 433.39, ALogP 1.77, HBA 4, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: HGDPFIZMTPSDKB-GEKYCGOTSA-N
Target: Sclerostin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB4
Assay: Inhibition of human sclerostin in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as sclerostin neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: EC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 2808.12
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cn(CCCCCO)c2ncccc12)C(N)=O
InChIKey: LSFHLXPUMQHQQS-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 360.46, ALogP 1.83, HBA 5, HBD 3, PSA 110.24, QED 0.62
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2O)nc2ccc(C(=O)NC[C@@H](C)O)cc21
InChIKey: FPOBWFJIZMMSJW-SIHBAMTISA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 445.52, ALogP 3.16, HBA 6, HBD 4, PSA 107.61, QED 0.35
Compound (SMILES): Cc1c(C(=O)N2CCCCC2(C)C)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: ZVPGRAZMHBXTPI-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 371.47, ALogP 2.88, HBA 6, HBD 1, PSA 83.88, QED 0.75
Compound (SMILES): Brc1cc(NCc2cccc3nonc23)c2cn[nH]c2c1
InChIKey: PEQNQOXHKPQOQM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells assessed as reduction in L-kynurenine level after 24 hrs
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 344.17, ALogP 3.47, HBA 5, HBD 2, PSA 79.63, QED 0.59
Compound (SMILES): Cc1cccnc1C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)N1CCOCC1
InChIKey: UTLXVKQTSHUNFK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal 6-His-tagged IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 cells using alpha-KG as substrate in presence of NADPH incubated for 40 mins by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.58, ALogP 5.11, HBA 4, HBD 1, PSA 45.59, QED 0.78
Compound (SMILES): CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC)O[C@@H]2S1
InChIKey: AVBFRSQZSIUFPO-JGKVKWKGSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 262.33, ALogP -0.84, HBA 7, HBD 3, PSA 83.31, QED 0.62
Compound (SMILES): CN(C)c1ccc(C2CCN(C(=O)Oc3cccc(N4CCOCC4)c3)CC2)cc1
InChIKey: VEPUDOPMGRPOKO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant MBP-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 409.53, ALogP 3.97, HBA 5, HBD 0, PSA 45.25, QED 0.76
Compound (SMILES): CCN(c1cncnc1)[C@@H]1Cc2ccc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)cc2C1
InChIKey: AIWDHNDUIDAYMO-XMMPIXPASA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of GST-tagged recombinant human DDR1 (440 to 876 amino acids) expressed in baculovirus using fluorescein-poly GAT as substrate after 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 150.5 nM (pChEMBL 6.820000171661377)
Descriptors: MW 506.53, ALogP 5.24, HBA 6, HBD 1, PSA 75.94, QED 0.39
Compound (SMILES): C[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(n3cc(-c4ccccc4)c4c(Nc5ccc(F)cc5)ncnc43)C[C@@H]12
InChIKey: UCQZZXJXSHBEBD-NDQDJNLBSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase assessed as effect on reduced nicotinamide-adenine dinculeotide appearance using inosine as substrate in presence of NAD, ATP incubated for 4 hrs by IMPDH based coupled enzymatic assay based non-isotopic method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 430.48, ALogP 4.07, HBA 6, HBD 3, PSA 83.2, QED 0.45
Compound (SMILES): COc1ccccc1OCCNC[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: OWCHNBFFLPYCAL-QHTHEMFPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1A expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 419.52, ALogP 4.24, HBA 5, HBD 1, PSA 48.95, QED 0.5
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(Cc2c(C)noc2C)c2ccc(Cl)cc12
InChIKey: CIJJTGMKUSCOLS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.84, ALogP 3.71, HBA 6, HBD 1, PSA 77.49, QED 0.55
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(NC4CCN(Cc5ccc([N+](=O)[O-])o5)CC4)cc3n2)cc1Cl
InChIKey: HKBAXCCGVBVRJV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 511.97, ALogP 5.25, HBA 9, HBD 1, PSA 107.31, QED 0.25
Compound (SMILES): CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCC(=O)N[C@@H](C)C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: XHGVOORTONHQIT-RIIVQTGYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 711.04, ALogP 8.77, HBA 5, HBD 3, PSA 121.8, QED 0.11
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccncc3)CC2)nc2c1COC2
InChIKey: LNKZHPYDPHHQJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 456.55, ALogP 4.26, HBA 8, HBD 1, PSA 96.19, QED 0.59
Compound (SMILES): CC(=O)c1c(O)c2c(=O)oc3c(C)cccc3c2oc1=O
InChIKey: HUTVJVONEWSNPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of His6-tagged HIV-1 reverse transcriptase RNase H using 5'-GTTTTCTTTTCCCCCCTGAC-3'-Fluorescein-labeled RNA/5'-CAAAAGAAAAGGGGGGACUG-3'-Dabcyl-labeled DNA as susbtrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 286.24, ALogP 2.12, HBA 6, HBD 1, PSA 97.72, QED 0.42
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccccn2)CC1
InChIKey: KBSCSQTYTJMMEQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 353.44, ALogP 3.18, HBA 4, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): COc1ccc2cc(C(=O)NC3CCN(C(C)=O)CC3)cnc2c1
InChIKey: VXFUTSNHJBXBCL-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 327.38, ALogP 1.98, HBA 4, HBD 1, PSA 71.53, QED 0.94
Compound (SMILES): N#Cc1ccc(-c2cc(=O)n3nc(C(F)(F)F)c(-c4ccc(Cl)cc4)c3[nH]2)cc1
InChIKey: NJXQJCBJQNBSRL-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 414.77, ALogP 4.9, HBA 4, HBD 1, PSA 73.95, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: UZSQDYBRMMCZEH-BITSTKNESA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1645.85
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nccc4ccc(Cl)cc34)CC2)c2ccccc2o1
InChIKey: PGWZPIYYJOOWGV-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 448.95, ALogP 4.62, HBA 6, HBD 1, PSA 61.61, QED 0.34
Compound (SMILES): Nc1nc2cccc(-c3cccc(Cl)c3Cl)n2n1
InChIKey: JFVBFJXXXHHBSP-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 279.13, ALogP 3.29, HBA 4, HBD 1, PSA 56.21, QED 0.74
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)c1
InChIKey: VMSBWTDRZMICFC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D3 receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 449.62, ALogP 4.76, HBA 5, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C1\Cc2c(OC)cccc2C1=O
InChIKey: QHXKGKCWRMVMBA-MDWZMJQESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 340.38, ALogP 3.54, HBA 5, HBD 0, PSA 53.99, QED 0.78
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)NC(=O)c1cnc2ccccc2c1
InChIKey: VALMDDHRZJXVOR-MBSDFSHPSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-fused PLD2 (unknown origin) expressed in HEK293 cells by cellular assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 460.55, ALogP 3.49, HBA 4, HBD 2, PSA 74.33, QED 0.61
Compound (SMILES): COc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1OC
InChIKey: WBHPMBQELUEIIV-QMMMGPOBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]-cGAMP from full length STING HAQ mutant in human THP1 cells by filtration binding assay
Measurement: EC50 = 2735 nM (pChEMBL 5.559999942779541)
Descriptors: MW 308.36, ALogP 3.21, HBA 5, HBD 1, PSA 72.83, QED 0.83
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CC[C@@H](N)C4)nc3n2)cc1Cl.Cl.Cl
InChIKey: MPYHXRFCIRYQOC-NVJADKKVSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 373.84, ALogP 2.6, HBA 7, HBD 1, PSA 77.91, QED 0.76
Compound (SMILES): Nc1ncc(-c2ccc3c(c2)CNS3(=O)=O)cc1-c1ccc2c(c1)CCNC2=O
InChIKey: XAGNZPIVOMGNOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 406.47, ALogP 2.08, HBA 5, HBD 3, PSA 114.18, QED 0.6
Compound (SMILES): C=CCN1CCN(C(=S)SCC(=O)Nc2cccc(NC(=O)c3ccccn3)c2)CC1
InChIKey: KDHOZPMTSWPJJO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in human A549 cells incubated for over night by ELISA method
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 455.61, ALogP 3.09, HBA 6, HBD 2, PSA 77.57, QED 0.49
Compound (SMILES): N#Cc1cnc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cnccc2O)c1
InChIKey: SRHNADGGKHSQLU-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 451.43, ALogP 3.63, HBA 7, HBD 2, PSA 111.37, QED 0.61
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)c(=O)[nH]1
InChIKey: UCQKSXCNYMPTRH-PHFRMGDHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells incubated for 7 hrs in absence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 658.42, ALogP -1.31, HBA 19, HBD 6, PSA 309.42, QED 0.14
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3n(CC(=O)NS(=O)(=O)C(F)(F)F)c2=O)cc1OC
InChIKey: KBFZTJWWUCPLBD-VQHVLOKHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric method
Measurement: IC50 = 42510 nM (pChEMBL 4.369999885559082)
Descriptors: MW 497.45, ALogP 2.55, HBA 8, HBD 1, PSA 116.59, QED 0.53
Compound (SMILES): Brc1ccc(Cn2nnc3c(Br)cccc32)cc1
InChIKey: RARGGPQWYWKKGN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 367.04, ALogP 4, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): Nc1ccc2c(c1)CCC(NCc1ccccc1)CC2
InChIKey: GFXBTMVAARGHHB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-ifenprodil from GluN2B (unknown origin) expressed in rat L(tk) cells measured after 120 mins by scintillation counting analysis
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 266.39, ALogP 3.31, HBA 2, HBD 2, PSA 38.05, QED 0.66
Compound (SMILES): CCc1ccc(C(=O)/C=C/C2=Cc3c(ccc4ccccc34)OC2)cc1
InChIKey: ONVOTEIVHKDQNN-UKTHLTGXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.42, ALogP 5.62, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): Cc1nc(-c2cc(NC(=O)Cc3n[nH]c(=O)o3)ccc2NC(=O)c2cc(Br)c(Br)[nH]2)no1
InChIKey: JYRPVRZEIIVAOS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 567.15, ALogP 3.01, HBA 8, HBD 4, PSA 171.8, QED 0.28
Compound (SMILES): Cc1cc(=O)n2nc(SCc3ccc(Cl)cc3Cl)nc2[nH]1
InChIKey: MEDLCHICDORWIG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R/T790M mutant expressed in baculovirus expression system reduction in phosphorylation using tyrosine 4 peptide as substrate after 60 mins FRET based Z'-LYTE assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 341.22, ALogP 3.33, HBA 5, HBD 1, PSA 63.05, QED 0.74
Compound (SMILES): CN(C)CCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(Br)cc12
InChIKey: YUTGFPLCGBEMPU-XBXARRHUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 433.3, ALogP 4.81, HBA 4, HBD 1, PSA 41.05, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: ZWPWITVFYVRZAL-SWRQMZPYSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1776.04
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)c(F)c1
InChIKey: SPZCEBVFFZTCCU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat LBD (unknown origin) using fluorescein-D22 co-activator peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 428.25, ALogP 6.01, HBA 3, HBD 1, PSA 59.3, QED 0.41
Compound (SMILES): COc1cccc2c(CN3CCc4c(c(C(=O)NCc5cccc6ccccc56)nn4CCO)C3)c[nH]c12
InChIKey: FBNLYZROIJUNMN-UHFFFAOYSA-N
Target: Peroxisomal membrane protein PEX14 (SINGLE PROTEIN), Homo sapiens
UniProt: O75381
Assay: Inhibition of biotinylated PEX5-derived ALSENWAQEFLA binding to human N-terminal His-tagged PEX14 (21 to 84 residues) expressed in Escherichia coli BL21 by Alphascreen assay
Measurement: EC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 509.61, ALogP 4.01, HBA 6, HBD 3, PSA 95.41, QED 0.29
Compound (SMILES): COc1ncc(-c2c(CO)n(Cc3ccccc3Cl)c3ccc(OC(F)(F)F)cc23)cn1
InChIKey: SJHFOTRYHPOORO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 463.84, ALogP 5.2, HBA 6, HBD 1, PSA 69.4, QED 0.43
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)Nc1ccccc1
InChIKey: NIFXYSCPDIUSCR-IZZDOVSWSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.28, ALogP 2.55, HBA 6, HBD 3, PSA 136.49, QED 0.26
Compound (SMILES): CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCN5CCOCC5)ccn4)C3)cc2OC)cc1
InChIKey: NJJJPFWRYGNVSQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 531.65, ALogP 4.18, HBA 7, HBD 0, PSA 73.36, QED 0.37
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@H]2CC[C@H](O)CC2)cn(C)c1=O
InChIKey: GNRYJUFJMNZAOI-JCNLHEQBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 351.45, ALogP 3.26, HBA 5, HBD 1, PSA 60.05, QED 0.79
Compound (SMILES): COc1cccc(C2CC(=O)N3CN(c4ccc(OC)cc4OC)CSC3=C2C#N)c1
InChIKey: MYRASURTBHLCTH-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 437.52, ALogP 3.93, HBA 7, HBD 0, PSA 75.03, QED 0.7
Compound (SMILES): CCC(CC)c1noc2cc(Nc3n[nH]c4ncccc34)ccc12
InChIKey: YMXYQDFKFWSDBG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 321.38, ALogP 4.75, HBA 5, HBD 2, PSA 79.63, QED 0.55
Compound (SMILES): NCc1cccc(CN2CCOCC2)c1
InChIKey: JCIFAZAIURDZQN-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR assay
Measurement: Kd = 563000 nM (pChEMBL 3.25)
Descriptors: MW 206.29, ALogP 0.98, HBA 3, HBD 1, PSA 38.49, QED 0.8
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: ZOUMHWPYRUSSFO-DKUKEIGYSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 9589 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1545.79
Compound (SMILES): NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CO)cs1
InChIKey: XKTZOOMGVTZBGC-AWEZNQCLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase incubated for 2 hrs by colorimetric assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 411.41, ALogP 2.47, HBA 6, HBD 4, PSA 116.92, QED 0.5
Compound (SMILES): CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1Oc1ccccc1OC
InChIKey: YORZLWSRXAEWRI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 555.41, ALogP 2.94, HBA 10, HBD 2, PSA 146.68, QED 0.3
Compound (SMILES): Cc1ccc(/C=C2/SC(=S)N(CC(=O)c3ccccc3)C2=O)cc1
InChIKey: RGPHCBIVCHMUJC-GZTJUZNOSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine as substrate by spectrophotometric method
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 353.47, ALogP 4.08, HBA 4, HBD 0, PSA 37.38, QED 0.47
Compound (SMILES): CCCC(C)/C(O)=C1/C(=O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O
InChIKey: MYRIIKFADJUKJF-YWNLOAIZSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human KLK5 assessed as reduction in enzyme activity
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.48, ALogP 4.19, HBA 5, HBD 1, PSA 83.91, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(-c3cn4c(-c5ccccc5)cnc4cn3)cn2)CC1
InChIKey: TWFORWYQLUOFHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 10853 nM (pChEMBL 4.960000038146973)
Descriptors: MW 370.46, ALogP 3.21, HBA 6, HBD 0, PSA 49.56, QED 0.55
Compound (SMILES): C/C(=C1/c2ccc(Cc3c(C4CC4)nc4c(Cl)cccn34)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1
InChIKey: YMJQPWIALYBIJM-MFKUBSTISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of chimeric GAL4-fused human PPARgamma transfected in HEK293EBNA cells measured at 24 hrs after drug treatment by steady-Glo luciferase assay reagent based luminescence assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 528.97, ALogP 6.14, HBA 6, HBD 1, PSA 85.42, QED 0.3
Compound (SMILES): CCOP(=O)(CCN1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OCCCN(C)C)nc3c2)CC1)OCC
InChIKey: IJVUJTOFFRGKBT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 608.12, ALogP 5.38, HBA 10, HBD 0, PSA 81.01, QED 0.17
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3ccc(F)c(F)c3)c3ccccc23)[C@H](O)[C@@H]1O
InChIKey: LYVXDBIEQKGPTI-KSZWDZKGSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 573.58, ALogP 1.73, HBA 10, HBD 4, PSA 169.66, QED 0.22
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(C[C@@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIKey: NRSBRNRWCATXOT-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 485.03, ALogP 3.7, HBA 5, HBD 3, PSA 80.83, QED 0.43
Compound (SMILES): CCNC(=O)c1cc(OCCO)c(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)cc1F
InChIKey: VINNOSMQDSWDTC-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 7.99 nM (pChEMBL 8.100000381469727)
Descriptors: MW 500.58, ALogP 2.98, HBA 8, HBD 3, PSA 119.92, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](N)CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O)C(C)C
InChIKey: HNEDBWDPIJSNPC-VRMFXZQISA-N
Target: Leukocyte surface antigen CD47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08722
Assay: Binding affinity to CD47 in biotinylated human MEC1 cell membranes by biolayer interferometry
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1430.77
Compound (SMILES): Cc1cc(-c2nc(-c3cccnc3)cc(N3CCC(N4CCOCC4)CC3)n2)cc(C)n1
InChIKey: OROGDQDTZRXQRG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using Ethoxyresorufin as substrate by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.56, ALogP 3.52, HBA 7, HBD 0, PSA 67.27, QED 0.63
Compound (SMILES): O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(O)c(Cl)c3)n2)c1)c1ccc(Cl)c(Cl)c1
InChIKey: KRMRDFLUGLENAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using MBP as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 14350 nM (pChEMBL 4.840000152587891)
Descriptors: MW 535.82, ALogP 7.52, HBA 5, HBD 2, PSA 80.04, QED 0.24
Compound (SMILES): Cc1nn(-c2nn3cccc3c(=O)[nH]2)cc1C(=O)N1CC(N2CCC(F)(F)C2)C1
InChIKey: SUONMQIMZTZBCN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.39, ALogP 0.68, HBA 7, HBD 1, PSA 91.53, QED 0.69
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2ccccc2c(=O)[nH]1
InChIKey: BFOIAVWCFQBDNP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.38, ALogP 2.83, HBA 5, HBD 1, PSA 83.88, QED 0.71
Compound (SMILES): Cc1nn(C)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2ccnn2C)cc1
InChIKey: JPPKKFQSQYJQRN-RTBURBONSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as reduction in calcium ionophore-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore stimulation and measured after 20 mins by EIA
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 405.5, ALogP 3.76, HBA 6, HBD 1, PSA 81.81, QED 0.66
Compound (SMILES): Cc1ccccc1OCc1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: WBEGSSSQQIUZRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 314.39, ALogP 1.09, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc4[nH]nc(Sc5ccnc(N)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N
InChIKey: CWJRWHRWYQHVLY-IINYFYTJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 476.99, ALogP 1.77, HBA 10, HBD 3, PSA 140.97, QED 0.52
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(NC[C@@H]3CNCCO3)n2)cn1
InChIKey: NJBJRWXJKAMYFV-AWEZNQCLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant SYK expressed in baculovirus using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 365.44, ALogP 1.55, HBA 8, HBD 2, PSA 88.09, QED 0.7
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCCNCCNC(=O)OC(C)(C)C)cc4)cc3n2)cc1Cl
InChIKey: OQUQIORASUOPLU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 594.11, ALogP 5.18, HBA 8, HBD 3, PSA 115.22, QED 0.21
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nnc(-c4cccnc4)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: LVNPHVVXNXREIL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.47, ALogP 0.92, HBA 11, HBD 1, PSA 143.34, QED 0.4
Compound (SMILES): COc1ccc2c(c1)[C@@H](O)[C@@]1(CCN(C(=O)C(C)Cc3cc4cc(-c5ccccc5C)ccc4nc3N)C1)C2
InChIKey: NJESXTJENOONEJ-DMAPJFDXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-tagged APP peptide Swedish mutant substrate preincubated for 20 mins followed by substrate addition by red-shifted fluorescence-quenching assay relative to control
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 521.66, ALogP 5.49, HBA 5, HBD 2, PSA 88.68, QED 0.36
Compound (SMILES): O=C(Nc1ccc2cc[nH]c2c1)c1ccc(F)cc1
InChIKey: DQENVRDGVQWLAN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor-alpha (unknown origin) by ELISA
Measurement: IC50 = 69.46 nM (pChEMBL 7.159999847412109)
Descriptors: MW 254.26, ALogP 3.56, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): O=S(=O)(Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1Cl
InChIKey: DVNOCBJKIMJOND-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 370.18, ALogP 4.81, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)NC(=O)c3ccc(Cl)cc3Cl)cc2)nc(C)n1
InChIKey: PXHAXXVTAUQYRY-UHFFFAOYSA-N
Target: START domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y365
Assay: Inhibition of StarD10 (unknown origin) using NBD-PC and donor and acceptor small unilamellar vesicles by fluorescence quench assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.36, ALogP 4.16, HBA 6, HBD 3, PSA 130.15, QED 0.49
Compound (SMILES): O=C(O)c1cccc(/C=C/C(=O)c2ccc(O)c(C(F)(F)F)c2)c1
InChIKey: OIBPLJZFTPSADC-GQCTYLIASA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 336.26, ALogP 4.01, HBA 3, HBD 2, PSA 74.6, QED 0.65
Compound (SMILES): CCc1nc(Nc2ccc(CCO)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: WKMVCRJLJVVRHA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human His6-tagged PDE4B1 UCR1 S133D mutant expressed in baculovirus infected Sf9 insect cells using cAMP as substrate preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by yeast myokinase/pyruvate kinase/lactate dehydrogenase-coupled fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 354.84, ALogP 4.03, HBA 5, HBD 2, PSA 70.93, QED 0.7
Compound (SMILES): CC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(=O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O)O[C@H]2n1cnc2c(N)ncnc21
InChIKey: QGLFCVYOHXUGTQ-SCFUHWHPSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2R transfected in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.45, ALogP 0.78, HBA 13, HBD 4, PSA 235.51, QED 0.3
Compound (SMILES): CCOc1ccc2nnc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)n2c1
InChIKey: VQQSLAQVXGPZAN-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 3.97 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.42, ALogP 4.17, HBA 5, HBD 0, PSA 59.73, QED 0.64
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C#N)cc3)cc2[C@H](Nc2ncccc2F)[C@@H](C)[C@@H]1C1CC1
InChIKey: IGQHONMFVLIBGA-KNYXRDEQSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-tagged BRD4 Y97A mutant (1 to 477 residues) expressed in Escherichia coli after 30 mins by Alexa Fluor647 conjugated probe based TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 440.52, ALogP 5.69, HBA 4, HBD 1, PSA 69.02, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: WENUJZLSFZIUEI-PBNYIDSXSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 3821.34
Compound (SMILES): CN(C[C@H]1COc2ccccc2O1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: JFOVNJQCUHRYOI-KRWDZBQOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 384.44, ALogP 3.97, HBA 6, HBD 0, PSA 60.37, QED 0.53
Compound (SMILES): CNCC#Cc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: JIPXEHIHQRXFCZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 451.62, ALogP 1.86, HBA 8, HBD 2, PSA 68.79, QED 0.67
Compound (SMILES): COc1ccc(-c2c(Nc3cccc(F)n3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: FIKBUEVMIKXGSI-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 503.54, ALogP 6.31, HBA 6, HBD 2, PSA 84.31, QED 0.26