lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: MVQDAHRHTCCALD-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP4 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 501.62, ALogP 7, HBA 4, HBD 2, PSA 92.7, QED 0.23
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCOCCn3cc(CNCc4cn(CCOCCOCCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)nn4)nn3)cc2)oc2ccccc12
InChIKey: OADFUAYYTRFBRG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 883.96, ALogP 5.93, HBA 17, HBD 1, PSA 189.25, QED 0.06
Compound (SMILES): O=S(=O)(c1ccccc1)N1Cc2cccc(C3CCN(C4CCC4)CC3)c2C1
InChIKey: XMKVSBVTGBNIHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 396.56, ALogP 4.12, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cc(C5CC5)cnc34)c(N3CCOCC3)cc2O1
InChIKey: AIGJYMMACFOUOM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 433.51, ALogP 3.41, HBA 7, HBD 1, PSA 80.99, QED 0.68
Compound (SMILES): CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1NC(=O)c1ccc(F)cc1)C(=O)O
InChIKey: AUBCUGYRAYSYDB-XSFVSMFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 582.55, ALogP 7.5, HBA 5, HBD 2, PSA 97.75, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)(C)F)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: CJDROFUEENPIAE-QXYKVNGXSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 671.84, ALogP 3.81, HBA 7, HBD 4, PSA 196.22, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: VSKPCOABWQAWNK-NFGXINMFSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 778.7, ALogP 0.48, HBA 7, HBD 9, PSA 250.07, QED 0.04
Compound (SMILES): Cc1c(C(=O)N2CCC(n3cnc(C(F)(F)F)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KQXBJFJRCXLHNQ-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460.42, ALogP 2.21, HBA 8, HBD 1, PSA 106.11, QED 0.5
Compound (SMILES): O=c1[nH]cc(S(=O)(=O)Nc2ccccc2-c2cn(-c3ccc(Cl)cc3)nn2)c(=O)[nH]1
InChIKey: UMRBZLMDSUQLMM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase using dUMP as substrate by spectrophotometric method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 444.86, ALogP 1.77, HBA 7, HBD 3, PSA 142.6, QED 0.43
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(C#N)c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: SXFRUBQNDBAVBC-YMQHIKHWSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 398.42, ALogP 0.55, HBA 7, HBD 4, PSA 132.04, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cn2cnc3c(C)ncnc32)cc1
InChIKey: QBZUKWRCCCQRCY-IZZNHLLZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 580.71, ALogP 2.58, HBA 9, HBD 2, PSA 139.54, QED 0.25
Compound (SMILES): CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)CC1
InChIKey: MJXVHOIPPRPXEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 500.53, ALogP 3.7, HBA 7, HBD 0, PSA 74.69, QED 0.54
Compound (SMILES): Cc1cccc(C(=O)CN2C(=O)NC(C)(c3ccc(C#N)cc3)C2=O)c1
InChIKey: CGGVRUKIDCMNFQ-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.37, ALogP 2.52, HBA 4, HBD 1, PSA 90.27, QED 0.68
Compound (SMILES): CC1=NN(c2ccc(OC(F)F)c(-c3cccnc3)c2)C(=O)C1C(=O)Nc1cccc(C(C)(F)F)c1
InChIKey: RGZWKAFHDGAPQJ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS analysis
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 500.45, ALogP 5.44, HBA 5, HBD 1, PSA 83.89, QED 0.35
Compound (SMILES): CC(C)(C)c1nn(-c2ccc(Cl)c(Cl)c2)c(N)c1C(N)=O
InChIKey: NYYAMOSIELEIFI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.21, ALogP 3.16, HBA 4, HBD 2, PSA 86.93, QED 0.89
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ccc(C(=O)N3CCc4ccccc4C3)n2)n1
InChIKey: ANDIKVMDTQULGD-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 335.37, ALogP 1.46, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)NCc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1
InChIKey: BTXPFUHSBHVJEP-IZZDOVSWSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 545.65, ALogP 5.35, HBA 6, HBD 4, PSA 115.04, QED 0.18
Compound (SMILES): COc1ccc(Cn2c(=O)n(C)c3cnc4ccc(-c5cnc(OC)c(NS(C)(=O)=O)c5)cc4c32)cc1
InChIKey: KABBATBNPHTWDK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta using PIP2 as substrate after 1 hr
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 519.58, ALogP 3.39, HBA 9, HBD 1, PSA 117.34, QED 0.35
Compound (SMILES): CCCCc1nc(C(C)C)c(Cc2nc(C)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: KIYVBGBMCNENMR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) assessed as receptor transactivation after 24 hrs by TK-PPRE-Luc expressing cells based luciferase reporter gene assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 540.62, ALogP 5.05, HBA 9, HBD 1, PSA 132.7, QED 0.26
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIKey: GPORAMICNFYEOI-DXPXTPKUSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 107.9 nM (pChEMBL 6.96999979019165)
Descriptors: MW 841.03, ALogP 9.12, HBA 10, HBD 2, PSA 143.06, QED 0.13
Compound (SMILES): Cc1cc(N)ncc1-c1nc2c(c(N3CCOC[C@H]3C)n1)C[C@@H]1COCCN21
InChIKey: RHOZVFIZEGRWGK-ZIAGYGMSSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 1544 nM (pChEMBL 5.809999942779541)
Descriptors: MW 382.47, ALogP 1.42, HBA 8, HBD 1, PSA 89.63, QED 0.83
Compound (SMILES): COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSCCOc1ccc(C[C@@H](N)C(=O)N[C@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc4ccc(O)cc4)NC3=O)cc1)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIKey: MOEIFHPCWQZHDI-ZIBDRWIRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell membranes after 240 mins
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 1861.65
Compound (SMILES): CCc1ccc(C#Cc2c(-c3ccccc3)nnn2[C@@H](Cc2ccccc2)C(=O)NO)cc1
InChIKey: LTEKWTQYUHJKRJ-VWLOTQADSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using fluorophore-conjugated substrate by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 436.52, ALogP 4.2, HBA 5, HBD 2, PSA 80.04, QED 0.27
Compound (SMILES): COc1ccc2cc(C(=O)Nc3nccn3C)cnc2c1
InChIKey: YGQWJAJXAMOLEP-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 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 282.3, ALogP 2.23, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): CCCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCCNC(=O)c2cccc(S(=O)(=O)F)c2)c1=O
InChIKey: FLEBRGQXVQGAEF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human A3 adenosine receptor expressed in CHO cell membranes measured after 2 hrs by scintillation spectrometric method
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 517.54, ALogP 1.71, HBA 10, HBD 1, PSA 133.77, QED 0.26
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1csc(C(C)C)n1
InChIKey: BQVUHAYXKLYPFT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 462.58, ALogP 4.26, HBA 8, HBD 2, PSA 107.95, QED 0.44
Compound (SMILES): C1=C(CCN2CCOCC2)c2ccccc2/C1=C/c1ccc2c3c(cccc13)CC2
InChIKey: RKYUFHBUGWOTFU-HKOYGPOVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 393.53, ALogP 5.6, HBA 2, HBD 0, PSA 12.47, QED 0.57
Compound (SMILES): COc1cccc(CN(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c2ccc(F)cc2)c1
InChIKey: LNBKOOVQBZWETK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 521.64, ALogP 4.28, HBA 6, HBD 2, PSA 69.31, QED 0.29
Compound (SMILES): C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(C#Cc3ccccc3)s2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: ZNOHADWZAIKYEE-FMAJMWNWSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 423.51, ALogP 0.3, HBA 7, HBD 4, PSA 116.09, QED 0.53
Compound (SMILES): N#Cc1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc1O
InChIKey: VDYPXURCTYLBFX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 325.76, ALogP 3.37, HBA 4, HBD 3, PSA 88.91, QED 0.69
Compound (SMILES): CSc1ccccc1-c1cc(=O)c(O)c(C(=O)O)[nH]1
InChIKey: AZEGPEPFGDTWGW-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 277.3, ALogP 2.17, HBA 4, HBD 3, PSA 90.39, QED 0.75
Compound (SMILES): Cc1cc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)ccc1N1CCN(C)CC1
InChIKey: JMGMBDLFPSVCHG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 (564 to 993 residues) expressed in baculovirus expression system using peptide FAM-P2 as substrate incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 442.53, ALogP 2.56, HBA 9, HBD 2, PSA 105.2, QED 0.46
Compound (SMILES): CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: CXTUBZFXIDPAQC-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 541.62, ALogP 3.38, HBA 11, HBD 5, PSA 197.86, QED 0.11
Compound (SMILES): COc1cccc(N2CC3(CCN(CCc4ccccc4)CC3)OC(C)C2=O)c1
InChIKey: ZEIMIZKOLIBIEH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 394.52, ALogP 3.52, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): CC1(C)C=Cc2c(ccc3c2OC(c2ccc(O)cc2)CC3=O)O1
InChIKey: AXHFLNLBMFDETO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 11490 nM (pChEMBL 4.940000057220459)
Descriptors: MW 322.36, ALogP 4.28, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)c3ncn(C4CCC(O)C4)c3n2)CC1
InChIKey: SIVNXBQLZDLVRT-KITUSQEJSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 581.77, ALogP 4.66, HBA 10, HBD 4, PSA 120.39, QED 0.24
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCC5(CCNCC5)C4)cc3)sc2n1
InChIKey: SJNAJAYRJRARNU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.62, ALogP 3.74, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Cl)cc1O
InChIKey: BZVGTEQHABVNJF-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 392.66, ALogP 3.62, HBA 4, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)CNC1=O
InChIKey: AHNRRYUUVBEIKK-HRWHNLGZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Mus musculus
UniProt: P06869
Assay: Inhibition of the intrinsic peri-cellular uPA in mouse CT26 cells assessed as reduction in cell invasion measured every hour by transwell assay
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1171.37
Compound (SMILES): Cl.NCc1cc(=O)c2cc(N3CC[C@H](O)C3)ccc2o1
InChIKey: NNODGHMXIPQLSK-PPHPATTJSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 260.29, ALogP 0.82, HBA 5, HBD 2, PSA 79.7, QED 0.84
Compound (SMILES): N=C(N)N(CCCCCCCOc1ccccc1)Cc1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: KAYBTUCBPPQHNW-WLHGVMLRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum preincubated for 10 mins followed by histamine addition during 30 mins equilibration period with washing every 10 mins
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 339.48, ALogP 4.41, HBA 2, HBD 2, PSA 62.34, QED 0.36
Compound (SMILES): CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1
InChIKey: TWSSGNVCIJTNFE-YPKYBTACSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 9.08 nM (pChEMBL 8.039999961853027)
Descriptors: MW 713.88, ALogP 3.83, HBA 9, HBD 4, PSA 189.61, QED 0.17
Compound (SMILES): O=C(c1cnn(-c2nn3c(F)ccc3c(=O)[nH]2)c1)N1CCC(C(F)(F)F)CC1
InChIKey: GYPCXFBCZWBORB-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 398.32, ALogP 1.76, HBA 6, HBD 1, PSA 88.29, QED 0.67
Compound (SMILES): Cc1cccc([C@@H](C)Nc2nc(C)nc3ccc(C4CCNCC4)cc23)c1
InChIKey: HHOVJWSFVJWGEM-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 360.51, ALogP 4.89, HBA 4, HBD 2, PSA 49.84, QED 0.7
Compound (SMILES): Cc1c(C(=O)N2C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: UGTQEDUNGITFRS-BBRMVZONSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.48, ALogP 1.21, HBA 8, HBD 1, PSA 117.83, QED 0.64
Compound (SMILES): COc1ccc(/C=C/c2nc(NCCCN(C)C)c3cc(Cl)ccc3n2)cc1
InChIKey: FRLDFEDEWRMXBS-KPKJPENVSA-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 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 396.92, ALogP 4.83, HBA 5, HBD 1, PSA 50.28, QED 0.55
Compound (SMILES): CN1CCN(C(=O)CN(c2cc(C#CC(C)(C)C)sc2C(=O)O)C(=O)[C@H]2CC[C@H](C)CC2)CC1
InChIKey: BFEWIXKVLPSABN-WGSAOQKQSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/translation after 4 days by luciferase reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 487.67, ALogP 3.78, HBA 5, HBD 1, PSA 81.16, QED 0.64
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIP4
Assay: Inhibition of MARK4 in mouse cortical neurons assessed as inhibition of okadaic acid-induced tau phosphorylation at S262 residue preincubated for 15 mins followed okadaic acid challenge for 1.5 hrs by immunostaining method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: DCURCHSUQXPCGS-NNTGZONMSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.38, ALogP 1.08, HBA 9, HBD 5, PSA 149.82, QED 0.42
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(N[C@H](C)c4ccccn4)nc13)C(=O)N2C
InChIKey: CLHNEOSGMARWTC-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 2226 nM (pChEMBL 5.650000095367432)
Descriptors: MW 489.56, ALogP 4.2, HBA 7, HBD 2, PSA 113.52, QED 0.4
Compound (SMILES): Cc1cccc(CCNc2nc(C#Cc3ccc(Cl)s3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)c1
InChIKey: SBFAOBRHMFHNPX-RSVOXEIVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 506.03, ALogP 3.82, HBA 8, HBD 3, PSA 96.09, QED 0.36
Compound (SMILES): NC(=S)N/N=C/c1ccc(OCOCCO)cc1
InChIKey: FLWMOIINGFTDPB-NTUHNPAUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 269.33, ALogP 0.2, HBA 5, HBD 3, PSA 89.1, QED 0.22
Compound (SMILES): Cc1c(N2CCN(Cc3ccc(C(F)(F)F)o3)CC2)c(=O)n(C[C@H](NCCCP(=O)(O)O)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: ZZWHEMAYCBWWEL-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 775.66, ALogP 5.36, HBA 9, HBD 3, PSA 133.18, QED 0.09
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N3CCC(N)C3)cc21
InChIKey: CTBCUQKKHFPCLB-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.55, ALogP 3.51, HBA 5, HBD 2, PSA 84.38, QED 0.5
Compound (SMILES): CCNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1ccc(C)c(F)c1
InChIKey: GLXUBTVPJONLFB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand transfer activity assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 336.32, ALogP 0.58, HBA 6, HBD 4, PSA 116.22, QED 0.6
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccncc4)cc3s1)C[C@H](C)N[C@@H]2C
InChIKey: MNUKQARFNUENBZ-DLBZAZTESA-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 521.71, ALogP 5.25, HBA 8, HBD 3, PSA 88.17, QED 0.26
Compound (SMILES): CCOC(=O)[C@@]1(c2ccccc2)CCC=C[C@@H]1N(C)C
InChIKey: WDEFBBTXULIOBB-DOTOQJQBSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of human OCT1 expressed in HEK293 cells assessed as reduction in ASP+ substrate uptake by microplate reader based analysis
Measurement: IC50 = 38710 nM (pChEMBL 4.409999847412109)
Descriptors: MW 273.38, ALogP 2.77, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): Cc1c(OCc2cccc(Br)c2)ccc2cc(C(=O)NO)c(=O)oc12
InChIKey: IZYZKDASIBNUGC-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 404.22, ALogP 3.56, HBA 5, HBD 2, PSA 88.77, QED 0.39
Compound (SMILES): COc1cc(-c2cnc3cnc(-c4cccnc4)cn23)ccc1O
InChIKey: MYJVIVWSVQMWII-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 = 3066 nM (pChEMBL 5.510000228881836)
Descriptors: MW 318.34, ALogP 3.17, HBA 6, HBD 1, PSA 72.54, QED 0.63
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KEXGSRDCEAPPOD-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 519.95, ALogP 1.46, HBA 8, HBD 1, PSA 125.67, QED 0.43
Compound (SMILES): O=C(O)c1ccc(Nc2ccc(Cl)cc2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: XRDGWTYKCWBXLA-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 457.34, ALogP 6.9, HBA 4, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): C[C@@H](O)CCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
InChIKey: YEBUIPXITBJLFQ-LLVKDONJSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 371.83, ALogP 2.77, HBA 7, HBD 2, PSA 95.87, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3cccc(F)n3)n2)n(C2CCCCC2)n1
InChIKey: TUUVEWXTSCWWOF-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 384.42, ALogP 2.52, HBA 8, HBD 1, PSA 103.41, QED 0.68
Compound (SMILES): Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(O)ccc2n1C/C(F)=C/CN.Cl
InChIKey: DBHLEHOCDCHSQX-LFMIJCLESA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) expressed in mouse myeloma cells using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.51, ALogP 3.38, HBA 5, HBD 2, PSA 88.56, QED 0.64
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(Cl)cc21
InChIKey: BDQRGVMZOMIZNT-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 362.86, ALogP 4.99, HBA 3, HBD 1, PSA 38.05, QED 0.55
Compound (SMILES): COc1cc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2cn1
InChIKey: LPGVSKFBSDXBJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 432.4, ALogP 3.95, HBA 6, HBD 0, PSA 77.44, QED 0.62
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(Cc4ccc(CCO)cc4)CC3)cc2oc1=O
InChIKey: VENFDSBABDYZEE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected insect cell microsomes using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 421.54, ALogP 4.24, HBA 5, HBD 1, PSA 62.91, QED 0.58
Compound (SMILES): COCCN1CCN(C(=O)[C@H]2CC[C@H](c3ccc4nc(C)nc(N[C@H](C)c5cc(N)cc(C(F)(F)F)c5)c4c3)CC2)CC1
InChIKey: IADIOFBJGUSKAQ-YMPZKCBVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 598.71, ALogP 5.78, HBA 7, HBD 2, PSA 96.61, QED 0.32
Compound (SMILES): CCCCCc1cnc2c(N)nccn12
InChIKey: IMGGAWOAMDINRK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue cells assessed as inhibition of CL264-induced NFkappaB activation after 24 hrs using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 204.28, ALogP 2.04, HBA 4, HBD 1, PSA 56.21, QED 0.78
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIKey: HZKVRAFNODUDIK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 410.26, ALogP 3.63, HBA 5, HBD 0, PSA 75.92, QED 0.56
Compound (SMILES): COc1ccc(-c2c(O)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: JPRGVCGXVZQFLK-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 413.48, ALogP 5.03, HBA 5, HBD 2, PSA 79.62, QED 0.49
Compound (SMILES): COc1cc(C(=O)NC2CCNCC2)c(F)cc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2cc[nH]c2n1
InChIKey: RQPYMLGSJFTMAE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 551.56, ALogP 4.32, HBA 8, HBD 5, PSA 133.06, QED 0.2
Compound (SMILES): O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NC(=O)NCc1ccccc1
InChIKey: ANSIGFZCYBTSJV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 24 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.47, ALogP 3.29, HBA 6, HBD 2, PSA 93.09, QED 0.5
Compound (SMILES): CN1CCC(c2ncc(COc3cc(/C=C4\SC(=O)N(C)C4=O)c(Br)cc3O)cn2)CC1
InChIKey: OSUBETHXQKONPJ-UWVJOHFNSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 519.42, ALogP 4, HBA 8, HBD 1, PSA 95.86, QED 0.59
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2ccc3occc3c2)c(N)nc1N
InChIKey: HNLGHUBITIGMQV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using fluorogenic Z-Pyr-Gly-Arg-MCA as substrate measured after 15 mins by fluorometric analysis
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 311.31, ALogP 0.68, HBA 7, HBD 5, PSA 169.93, QED 0.34
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1cccnc1
InChIKey: CEFGRNJEXMVMBQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 402.46, ALogP 2.72, HBA 9, HBD 3, PSA 120.67, QED 0.57
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCNC2
InChIKey: WQFMCNPNGJKHSI-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 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 406.54, ALogP 4.69, HBA 6, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CCN(CCO)CC2)n1.Cl
InChIKey: KGIPYQFAIDQBKC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) (unknown origin) expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate measured after 150 mins in presence of ATP by ADP-glo reagent based luminescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 397.51, ALogP 2.16, HBA 9, HBD 2, PSA 90.3, QED 0.65
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](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: MAQYEWQURQUYQN-QYUGSZHDSA-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 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1627.87
Compound (SMILES): CN1CCC(c2cccc3c2CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIKey: OMYJFLOZIAARIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 356.49, ALogP 3.2, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): O=C(c1ccccc1)N1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O
InChIKey: QXUULTFQLYRGDG-DHIFEGFHSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 472.54, ALogP 5.37, HBA 4, HBD 0, PSA 58.97, QED 0.38
Compound (SMILES): N#Cc1c(NCCN2CCNCC2)sc(C(=O)c2ccc(Br)s2)c1N
InChIKey: DUSDCWGRDZMGDG-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 440.39, ALogP 2.57, HBA 8, HBD 3, PSA 94.18, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[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](CSCC(N)=O)NC1=O
InChIKey: UPMFUNZRDWWIPZ-VNHOCEMUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at recombinant human Gi/Go-coupled OTR expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins in presence of 10% FBS by pathhunter assay
Measurement: EC50 = 14.42 nM (pChEMBL 7.840000152587891)
Descriptors: MW 1006.22
Compound (SMILES): COc1cc2c3c(ccc2cc1C#N)O[C@H](c1cc(F)c(F)cc1F)[C@@H](N)C3
InChIKey: OGGAKUIGELBYAA-GHTZIAJQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin) expressed in baculovirus expressing system
Measurement: Kd = 0.177 nM (pChEMBL 9.75)
Descriptors: MW 384.36, ALogP 4.14, HBA 4, HBD 1, PSA 68.27, QED 0.67
Compound (SMILES): CC1(Oc2ccc(Cl)cc2)CCN(CCOc2ccccc2)C1
InChIKey: SHXNMYNFGRHTQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at dopamine D2long receptor (unknown origin) assessed as increased in cAMP accumulation
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 331.84, ALogP 4.26, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): COc1ccccc1-c1cccc(C(=O)NCNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c1
InChIKey: OAXLYZKKHPZPKV-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 453.54, ALogP 3.21, HBA 5, HBD 3, PSA 107.97, QED 0.21
Compound (SMILES): CCC(=O)N1CCC(Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)CC1
InChIKey: MDZFIVGZDIXRET-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.5, ALogP 2.37, HBA 8, HBD 1, PSA 93.76, QED 0.71
Compound (SMILES): CC(=O)NCCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@](C)(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)C)cc1
InChIKey: YFEFEEXHGQRGOW-OBTYZVSESA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1780.11
Compound (SMILES): CCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(Cl)cccc3Cl)CCC(F)(F)CC2)CC1.Cl
InChIKey: FNMBBXYUMROTNW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 498.42, ALogP 3.64, HBA 4, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIKey: BXVBWCPVLXIIHX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 472.85, ALogP 6.99, HBA 4, HBD 2, PSA 75.36, QED 0.32
Compound (SMILES): Cc1c(C(=O)N2CC(N3CC(O)(C(F)(F)F)C3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: UXJMYONZEJFBEN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 437.38, ALogP -0.05, HBA 8, HBD 2, PSA 111.76, QED 0.59
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCc3cc4cccnc4[nH]3)c2)ncn1
InChIKey: MYCTYIODBRWNFM-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 374.4, ALogP 2.53, HBA 6, HBD 3, PSA 118.81, QED 0.48