lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(-c2cccnc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O
InChIKey: AJLUWRJYNKUFKX-OBXKABKQSA-N
Target: Serine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A8L1
Assay: Inhibition of C-terminal His10-tagged Escherichia coli B ER2560 SerRS expressed in Lemo21(DE3) using Ap4A as substrate in presence of serine by leuconostoc mesenteroides hexokinase/glucose 6-Phosphate dehydrogenase coupled UV-visible spectrophotometry
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 510.49, ALogP -3.21, HBA 15, HBD 6, PSA 250.92, QED 0.17
Compound (SMILES): C[C@H]1OC[C@]2(c3cc(NC(=O)c4ccc(C#N)cn4)ccc3F)N=C(N)[C@](C)(C#N)C[C@H]12
InChIKey: XCBQHELRLNEZJO-GVWYEHHWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated for 120 mins using APP swedish mutant as substrate by FRET assay
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 432.46, ALogP 2.87, HBA 7, HBD 2, PSA 137.18, QED 0.76
Compound (SMILES): O=C1C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC(=O)[C@H](C2CCCCC2)N1
InChIKey: OCOOKNHMGQCTBG-VWYPKUQYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 527.75, ALogP 4.56, HBA 4, HBD 4, PSA 107.53, QED 0.46
Compound (SMILES): O=C(CN1CCOC(CO)C1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: LRMOIJOGJPKCSK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 403.52, ALogP 1.71, HBA 6, HBD 2, PSA 74.27, QED 0.72
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@@H](Cc2cccc(Cl)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: LEBZSYKDEJSIFU-ZNZIZOMTSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 726.1, ALogP 3.97, HBA 7, HBD 4, PSA 155.59, QED 0.14
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N[C@@H](CC(C)C)C(=O)O)c3ccccc23)cc1
InChIKey: FIAZFHBFEKZDDU-QFIPXVFZSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.54, ALogP 4.56, HBA 5, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): CCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(F)F)O[C@@H]2S1
InChIKey: FGOIZZGWQQYNNF-CRYJZLASSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substrate measured every 60 sec for 45 mins by fluorescence spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 282.31, ALogP 0.17, HBA 6, HBD 3, PSA 74.08, QED 0.69
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4ccccc4)CC3)cc1)C2=O
InChIKey: XHXRUKBLRBCDNO-QJOMJCCJSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 453.5, ALogP 3.36, HBA 5, HBD 1, PSA 92.94, QED 0.61
Compound (SMILES): COc1cccc(CCC(=O)Nc2cc(/C=C/C(=O)O)ccc2CC=C(C)C)c1
InChIKey: FKPZJEFHXDQMOJ-GXDHUFHOSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 393.48, ALogP 4.87, HBA 3, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): CCn1nc(-c2ccc3scnc3c2)c(C(N)=O)c1N
InChIKey: VTGUKXAQUOKKSW-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 287.35, ALogP 1.86, HBA 6, HBD 2, PSA 99.82, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)[C@H](NC(=O)OC(C)(C)C)CCS3)cc1
InChIKey: FTKDNKJAEGHLKX-YKILCQELSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 697.92, ALogP 5.81, HBA 8, HBD 3, PSA 134.27, QED 0.2
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(-c6ccccn6)c5)CC4)cn3)nccc12
InChIKey: AYSIHEFQSAIYGY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) expressed in baculovirus infected Sf9 insect cells assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 477.57, ALogP 3.99, HBA 7, HBD 1, PSA 92.59, QED 0.4
Compound (SMILES): Cc1cccc([C@@H](C)Nc2nc(C)nc3ccc(C4CC[S+]([O-])CC4)cc23)c1
InChIKey: BRWLHQJLBVDLAT-VHGGRUAHSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 393.56, ALogP 5.05, HBA 4, HBD 1, PSA 60.87, QED 0.63
Compound (SMILES): CC1(C)CC(O)CCN1c1cc(-c2ccncc2Cl)nc2cnccc12
InChIKey: LWGDBNBMMDOYAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 368.87, ALogP 4.08, HBA 5, HBD 1, PSA 62.14, QED 0.74
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CCSCC3)CC2)n1
InChIKey: JDWAGBKOKCGTQI-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 639.75, ALogP 1.49, HBA 13, HBD 0, PSA 122.05, QED 0.34
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(OC(F)(F)F)cc3)c1=O)COC2
InChIKey: BDPOWDVIVMVEAP-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human HIF-PHD3 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 428.32, ALogP 1.35, HBA 7, HBD 3, PSA 127.09, QED 0.63
Compound (SMILES): Cc1nc(-c2ccccc2O)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: VEPURSRTFVNCQC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 334.38, ALogP 3.5, HBA 4, HBD 3, PSA 90.9, QED 0.68
Compound (SMILES): O=C(O)c1cccc(Nc2cccc3ccccc23)c1
InChIKey: LWWLUMAYVUEYMG-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Mixed inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 263.3, ALogP 4.28, HBA 2, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C(=O)N(C)C)c(C#N)cc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: YMCXSBUQASBGAQ-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 535.55, ALogP 4.24, HBA 7, HBD 1, PSA 107.79, QED 0.48
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cc(Cl)ccc3Cl)c3ccccc23)[C@H](O)[C@@H]1O
InChIKey: ZPRXBLNQGBGAAZ-KSZWDZKGSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) using GST-tagged Ubc12 and Flag-tagged Nedd8 measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 606.49, ALogP 2.76, HBA 10, HBD 4, PSA 169.66, QED 0.21
Compound (SMILES): O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)C1(c2ccccc2)CC1)C(=O)O
InChIKey: DQNUIKGZODIUGL-VJGNERBWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 615.69, ALogP 2.71, HBA 8, HBD 4, PSA 159.19, QED 0.21
Compound (SMILES): Cc1c(-c2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)[nH]2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: WMTIQKFLIVPNQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 2428.2 nM (pChEMBL 5.619999885559082)
Descriptors: MW 500.52, ALogP 1.89, HBA 11, HBD 2, PSA 192.65, QED 0.16
Compound (SMILES): C[C@@H]1CCCn2ncc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)c21
InChIKey: DNYGSWNXJXELOX-OAHLLOKOSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full length GST-tagged CDK4 (1 to 303(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 422.51, ALogP 3.27, HBA 8, HBD 1, PSA 75, QED 0.69
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: VDZZYHOWAQVWIL-CDTKOHIXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 672.79, ALogP 4.89, HBA 6, HBD 3, PSA 165.66, QED 0.07
Compound (SMILES): COC(OC)c1cc(N)ncc1-c1nc2c(c(N3CCOC[C@H]3C)n1)C[C@@H]1COCCN21
InChIKey: ZCRXZVSIPPHARU-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 = 6522 nM (pChEMBL 5.190000057220459)
Descriptors: MW 442.52, ALogP 1.4, HBA 10, HBD 1, PSA 108.09, QED 0.68
Compound (SMILES): CC(O)c1ccnn1-c1nnc(N2CCC(C(=O)NC3CCCCC3C)CC2)s1
InChIKey: HTOMCFFSHIGVOM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 418.57, ALogP 2.69, HBA 8, HBD 2, PSA 96.17, QED 0.78
Compound (SMILES): OC(C[SeH])COCc1ccccc1
InChIKey: JBDBURBVFANEKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 58700 nM (pChEMBL 4.230000019073486)
Descriptors: MW 245.18
Compound (SMILES): CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccoc3)cc2)C1c1ccccc1OCCO
InChIKey: ZPGZYXSTCTWACC-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measured up to 3 mins by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 461.51, ALogP 4.83, HBA 6, HBD 2, PSA 100.21, QED 0.52
Compound (SMILES): CC(C)(O)[C@H]1C[C@H](C#Cc2ccc(N3C[C@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)OC3=O)cc2)C1
InChIKey: FNHARUFRDKHNCD-MQKZXWNDSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 478.57, ALogP 1.86, HBA 7, HBD 3, PSA 133.24, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1ccc(C(C)=O)cc1
InChIKey: QZCDUPGTUBPMMA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of tracer 222 binding to recombinant human His-tagged TAK1 (437 to 504 residues) expressed in baculovirus expression system using tyrosine-4 peptide as substrate incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 547.66, ALogP 5.71, HBA 8, HBD 3, PSA 102.49, QED 0.18
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIKey: ONHACLFIIHPLGZ-JRCNLPJVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOR in HEK293 cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 480.65, ALogP 5.48, HBA 3, HBD 1, PSA 43.78, QED 0.54
Compound (SMILES): Cc1cc(-c2ccc3c([C@@H]4C[C@H]5C[C@H]5C[C@H]4C(=O)Nc4cn(C)nc4C(N)=O)noc3c2)n[nH]1
InChIKey: DOEDYJBPQFIIMB-YALNPMBYSA-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 4 hrs followed by calcium ionophore stimulation and measured after 20 mins by EIA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 459.51, ALogP 3.13, HBA 7, HBD 3, PSA 144.72, QED 0.42
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)cn1
InChIKey: MWQHDHACYVMQLI-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant GAC (unknown origin) after 15 mins in presence of NADPH by glutamate oxidase coupled spectrophotometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 570.6, ALogP 5.15, HBA 8, HBD 2, PSA 118.99, QED 0.23
Compound (SMILES): CSc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIKey: HBABVLLFMUVCRT-WMZJFQQLSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.25, ALogP 3.54, HBA 5, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc(C(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIKey: AFTBDGMUBLLLQD-SAYJAXGKSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) using BODIPY-FL-casein as substrate by fluorescence based assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 861.87, ALogP 3.26, HBA 8, HBD 4, PSA 186.56, QED 0.25
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC3CCNCC3)cc21
InChIKey: DUZCHSOGRDGKHV-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.6, ALogP 4.07, HBA 5, HBD 3, PSA 79.18, QED 0.38
Compound (SMILES): Fc1ccccc1-c1cc(=S)c2ccc3ccccc3c2o1
InChIKey: MFVYFWGKEIXBEP-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 306.36, ALogP 6.12, HBA 2, HBD 0, PSA 13.14, QED 0.31
Compound (SMILES): O=C(O)/C=C/c1ccc(/C(=C(\c2ccc(F)cc2Cl)C2CCC2)c2ccc(-c3cncs3)cc2)cc1
InChIKey: FMYNYRJYFUCNJA-RYSIYLRZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 516.04, ALogP 8.46, HBA 3, HBD 1, PSA 50.19, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: HHXAAVYXGXNEOX-SFDWMWKESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2594.05
Compound (SMILES): CN1CCN(c2ccc(-c3ccc(S(=O)(=O)CC(C)(C)C(=O)N[C@H](C#N)CC(N)=O)cc3)cc2)CC1
InChIKey: YIPZEZUDUCTOFI-NRFANRHFSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC as substrate measured for every 2 mins for 60 mins by fluorescence-based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.65, ALogP 1.79, HBA 7, HBD 2, PSA 136.6, QED 0.52
Compound (SMILES): Cc1ccc2nc(CSc3nnc(NC(=O)Nc4ccccc4C)s3)cc(=O)n2c1
InChIKey: OXDKXUUNYMUUDC-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.54, ALogP 4.1, HBA 8, HBD 2, PSA 101.28, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)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](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)C(C)C
InChIKey: SWPIWHMCHJDEAS-VKMWPJJDSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of biotin-labeled human recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4658.1
Compound (SMILES): Nc1ncc2ccn(-c3ccnc(C#CC4(O)CCCCCC4)c3)c2n1
InChIKey: ZRWAMRBHLKCZES-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 347.42, ALogP 2.83, HBA 6, HBD 2, PSA 89.85, QED 0.52
Compound (SMILES): Cc1cc(C)c(C2C3=C(Nc4c2c(C)nn4-c2ccccn2)c2ccccc2C3=O)c(C)c1
InChIKey: RJYBIBFTTKYBOH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.53, ALogP 5.67, HBA 5, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): Cc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4)no3)nc12
InChIKey: VKSMQHIHCUMOQU-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 335.32, ALogP 3.86, HBA 6, HBD 1, PSA 102.25, QED 0.61
Compound (SMILES): CCCc1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1
InChIKey: BQHITKOKXSMSAR-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 460.46, ALogP 4.49, HBA 5, HBD 2, PSA 97.11, QED 0.52
Compound (SMILES): CC1(C)COCCN1c1nc(-c2ccc(N)nc2)nc2c1C[C@@H]1COCCN21
InChIKey: PMJQDXRPCAZOAR-CQSZACIVSA-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 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 382.47, ALogP 1.5, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): COCC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1.O=C(O)C(F)(F)F
InChIKey: HLPTXKFYSGILMC-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins in presence of 300 uM IBMX by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 71500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 475.54, ALogP 3.15, HBA 7, HBD 1, PSA 79.82, QED 0.66
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCN)C(=O)O.Cl
InChIKey: ZBMLPZPSXJWDRO-LZUSKFISSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 382.59, ALogP 4.94, HBA 3, HBD 3, PSA 92.42, QED 0.22
Compound (SMILES): CCNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1ccc(F)c(F)c1
InChIKey: HINKPOQANFSSAS-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 340.29, ALogP 0.41, HBA 6, HBD 4, PSA 116.22, QED 0.59
Compound (SMILES): CCC(=C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1)C(F)(F)F
InChIKey: YQRFBKLNFMHTJP-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 434.42, ALogP 3.02, HBA 6, HBD 1, PSA 88.29, QED 0.64
Compound (SMILES): N#Cc1ccc(C(=O)NNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GNLVKKMKHNZLEC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cells microsomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 344.35, ALogP 0.28, HBA 5, HBD 3, PSA 142.15, QED 0.69
Compound (SMILES): COc1ccc(C(=O)/C=C/C2=Cc3ccccc3OC2)cc1OC
InChIKey: BOELSUOFWDLBDO-VQHVLOKHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 322.36, ALogP 3.92, HBA 4, HBD 0, PSA 44.76, QED 0.62
Compound (SMILES): Cc1c(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: RXFHDTUVCLELBC-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.44, ALogP 2.5, HBA 7, HBD 1, PSA 91.53, QED 0.5
Compound (SMILES): COc1ccc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C
InChIKey: KAAXWZBZKKWODH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 372.4, ALogP 1.82, HBA 6, HBD 1, PSA 73.46, QED 0.72
Compound (SMILES): Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)CN1/C(=N/C2=O)Nc2ccccc21
InChIKey: KHVDGZRHSTVJLQ-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of wild type EGFR in mouse BAF3 cells assessed as reduction in cell proliferation incubated for 72 hrs by Celltiter-Glo luminescent cell viability assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 430.51, ALogP 4.03, HBA 7, HBD 1, PSA 84.64, QED 0.58
Compound (SMILES): C[C@@H](Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO
InChIKey: QZECRCLSIGFCIO-RISCZKNCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to NanoLuc fused Snap CXCR2 (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant using furimazine as substrate incubated with substrate for 5 mins and measured every 15 secs for 60 mins by luminescence based NanoBRET fluorescent binding assay
Measurement: Ki = 0.2455 nM (pChEMBL 9.609999656677246)
Descriptors: MW 476.53, ALogP 1.53, HBA 8, HBD 3, PSA 124.88, QED 0.35
Compound (SMILES): CC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NCc2ccccc2)C1
InChIKey: AESCWMGFNWXKFR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human U2OS cells assessed as effect on beta-arrestin2 recruitment by CCF4-AM staining based Tango assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 364.51, ALogP 4.86, HBA 3, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccc(C(F)(F)F)cc4)cs3)C(c3ccccc3O)C2)cc1
InChIKey: WRZJFOHDAJHTEI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 preincubated for 10 mins followed by Mca-PLGL-Dpa-AR-NH2 substrate addition and measured for 5 mins by fluorescence assay
Measurement: IC50 = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 495.53, ALogP 6.9, HBA 6, HBD 1, PSA 57.95, QED 0.33
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(OC/C(F)=C\CN)cc1)c1ccccc1.Cl
InChIKey: KIFNERWFYOPRCT-RAQWXMSVSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.44, ALogP 2.92, HBA 4, HBD 2, PSA 81.42, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCOc1ccc3c(C)c(Cl)c(=O)oc3c1)CC2
InChIKey: LGEZUHPVGBOBKA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 457.95, ALogP 4.99, HBA 6, HBD 0, PSA 61.14, QED 0.35
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN5CCN(Cc6cn(CCOCCOc7ccc(-c8oc9ccccc9c(=O)c8OCc8cccc(C(=O)OC)c8)cc7)nn6)CC5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: FNLZUKDLCHNJHH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 1193.28
Compound (SMILES): CCn1cnc(-c2ccccc2)c1-c1ccc(/C=C/C(=O)NO)cc1
InChIKey: SZXICSPFLCBAKK-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human GST-fused HDAC1 expressed in HEK293 cells Fluor-de-lys as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 333.39, ALogP 3.76, HBA 4, HBD 2, PSA 67.15, QED 0.42
Compound (SMILES): CNCC(O)CN1CCc2cc(Oc3ccccc3)ccc2C1
InChIKey: XVZIMSSSEQUYSR-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 312.41, ALogP 2.42, HBA 4, HBD 2, PSA 44.73, QED 0.86
Compound (SMILES): CO[C@H]1CCCCN(C)C(=O)C[C@](O)(C(=O)NS(=O)(=O)N(C)C)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIKey: LNGSKJGEWYXGNS-XARARQBFSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 0.05 nM biotin-Bim by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 717.33, ALogP 4, HBA 8, HBD 2, PSA 128.72, QED 0.49
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC2=O)C(=O)N1)C(N)=O
InChIKey: JXBJHMUQZOSJPJ-HTVVLJMASA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15390
Assay: Inhibition of rat Nav1.4 expressed in HEK293 cells at -80 mV holding potential by whole cell patch-clamp assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 2609.1
Compound (SMILES): Cc1ccccc1NC(=O)CCn1c(-c2ccc(C(=O)O)cc2)nc2ccccc21
InChIKey: ORTFEPIHFTWVEK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human Pin1 (Met1 to Glu163 residues) expressed in Escherichia coli using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition and measured for 90 secs by protease-coupled assay
Measurement: IC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 399.45, ALogP 4.74, HBA 4, HBD 2, PSA 84.22, QED 0.49
Compound (SMILES): Cc1c(-c2ccc(O)cc2)c(=O)n2nc(-c3ccccc3)c(-c3cccs3)c2n1C
InChIKey: GDZBNTXWLZMSPH-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 413.5, ALogP 5.11, HBA 6, HBD 1, PSA 59.53, QED 0.45
Compound (SMILES): NC(=S)c1cc(-c2cn(CC(CF)CF)c3cc(CO)ccc23)ccn1
InChIKey: SJPYIYBFKDJFJF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.44, ALogP 3.39, HBA 4, HBD 2, PSA 64.07, QED 0.62
Compound (SMILES): CNCC(O)CN1CCc2c(cccc2OCc2ccc(-c3nccs3)cc2)C1
InChIKey: YOIPDYXMOWADRA-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 409.56, ALogP 3.33, HBA 6, HBD 2, PSA 57.62, QED 0.6
Compound (SMILES): O=C(NNC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccccc1O
InChIKey: NUFAHMYRDXPDPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 subtype C recombinant integrase strand transfer activity preincubated for 45 mins with double-stranded biotinylated donor DNA followed by addition of double stranded FITC-labelled target DNA and measured after 60 mins relative to control
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 403.19, ALogP 2.34, HBA 5, HBD 3, PSA 108.64, QED 0.45
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccccc1-c1nnc(S)n1/N=C/c1ccc(Cl)cc1
InChIKey: GDQNCUBECPBLHJ-ZVHZXABRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in oxidized TMPD using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 484.01, ALogP 4.25, HBA 7, HBD 2, PSA 89.24, QED 0.3
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NXHUABHEUIIDIQ-LKFNZBEVSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 2900.55
Compound (SMILES): NCc1cc(=O)c2cc(-c3cncnc3)ccc2[nH]1
InChIKey: HQCUSSYWHXYVSE-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 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 252.28, ALogP 1.44, HBA 4, HBD 2, PSA 84.66, QED 0.72
Compound (SMILES): C[S+]([O-])c1ccc(-c2cnc3ccc(Nc4cccc([S+](C)[O-])c4)nn23)cc1
InChIKey: MSYQORWLFUZZJA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at holding potential of -90 mV by QPatch clamp method
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 410.52, ALogP 3.61, HBA 6, HBD 1, PSA 88.34, QED 0.51
Compound (SMILES): COc1ncc(-c2ccc3nonc3c2)cc1NS(C)(=O)=O
InChIKey: YJULCVNKQJEPHY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3KD (unknown origin) by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 320.33, ALogP 1.66, HBA 7, HBD 1, PSA 107.21, QED 0.78
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)no1
InChIKey: NXLSASWJJYWMJP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 419.39, ALogP 3.36, HBA 7, HBD 2, PSA 123.67, QED 0.49
Compound (SMILES): CCCN(CCC)c1ccc(C2CN(CCC)[C@@H](C)CO2)cn1
InChIKey: GMNZPHIBCDMEFH-ATNAJCNCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 319.49, ALogP 3.88, HBA 4, HBD 0, PSA 28.6, QED 0.73
Compound (SMILES): CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)s2)C1=O
InChIKey: ADWXTQXSROJWGO-ZROIWOOFSA-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 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 401.54, ALogP 5.22, HBA 6, HBD 1, PSA 66.06, QED 0.61
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cc2)nc(C(F)(F)F)nc1OCCO
InChIKey: FKUFTGMFORIVAP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-ET1 from human placenta cell membrane ETA receptor expressed in Baculovirus-infected insect cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 527.52, ALogP 4.59, HBA 8, HBD 2, PSA 119.87, QED 0.39
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncc(F)cc1F)c1csc(CCNCCc2nc3ccccc3[nH]2)n1
InChIKey: COGNMMXAFVJZAD-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 442.5, ALogP 3, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): CC(C)N1CCN(c2ccc(-c3cn4c(-c5cccc(O)c5)cnc4cn3)cc2)CC1
InChIKey: LIOUUPWKCSWCQE-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 = 2614 nM (pChEMBL 5.579999923706055)
Descriptors: MW 413.53, ALogP 4.3, HBA 6, HBD 1, PSA 56.9, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc2[nH]c([C@H]3C[C@@H](O)CN3)nc2c1
InChIKey: VVASKFPNCQKNRH-ZWNOBZJWSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 259.35, ALogP 2.26, HBA 3, HBD 3, PSA 60.94, QED 0.74
Compound (SMILES): Cc1c(C(=O)N2CCC(C)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: CDOMPHWNCQVBDE-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 340.39, ALogP 1.39, HBA 6, HBD 1, PSA 88.29, QED 0.76
Compound (SMILES): CCN(CCCNC(=O)c1cc(O)c(C(=O)NCCCN(CC)Cc2ccccc2OC)cc1O)Cc1ccccc1OC
InChIKey: AVYLGNBGMBCCJT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 606.76, ALogP 4.4, HBA 8, HBD 4, PSA 123.6, QED 0.12
Compound (SMILES): C[C@@H](NC(=O)c1cc2cc(Cl)ccc2n1C)c1ccc(S(=O)(=O)C(C)(C)C(=O)O)cc1
InChIKey: LGLGYJLHTMNOBL-CYBMUJFWSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 462.96, ALogP 3.96, HBA 5, HBD 2, PSA 105.47, QED 0.58
Compound (SMILES): CC(O)c1cnc2c(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1
InChIKey: CDGQZCLRDVGCPS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Biological Assay: TrkA functional activity was measured using a DiscoverX PathHunter assay. In this assay, U2OS cells express the human TrkA receptor as a fusion with the weakly complementing fragment of B-galactosidase, which DiscoverX calls Prolink (PK); additionally, Shc1 is fused with a larger fragment, which is called Enzyme Acceptor (EA). Activation of the TrkA receptor, upon NGF addition, results in the kinase domain being phosphorylated, resulting in subsequent recruitment of Shc1-EA protein. That recruitment results in an active B-galactosidase enzyme that is detected by addition of a chemiluminescent substrate. The human p75NTR protein was also expressed as a co-receptor for NGF.
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 524.48, ALogP 5.28, HBA 7, HBD 2, PSA 97.86, QED 0.3
Compound (SMILES): O=C(CCN1CC(F)(F)C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: RSADFNMKTQYPDR-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 435.52, ALogP 3.35, HBA 7, HBD 2, PSA 70.15, QED 0.64