lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCN1CCC(O)(c2cc(Cl)ccc2Cl)CC1)c1ccc(F)cc1
InChIKey: OEJCRLZCGDBNPH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 1.047 nM (pChEMBL 8.979999542236328)
Descriptors: MW 410.32, ALogP 5.08, HBA 3, HBD 1, PSA 40.54, QED 0.68
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](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)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](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SIWRLXKZKVDAOP-AWPBVRHZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as increase in thrombin generation by measuring FEIBA using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 2868.48
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCSCC3)cc2-c2cccc(F)c2)cc1
InChIKey: VCDWPYZAAFKDIR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 446.53, ALogP 2.51, HBA 6, HBD 1, PSA 98.29, QED 0.66
Compound (SMILES): COc1cc(OCc2cccc(CO)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MWYSDRPEACNXGM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed as inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 437.48, ALogP 4.29, HBA 9, HBD 1, PSA 91.25, QED 0.41
Compound (SMILES): OCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)cc2)cc1
InChIKey: HVQFWAGALHROAV-QFIPXVFZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 360.46, ALogP 3.37, HBA 5, HBD 1, PSA 54.18, QED 0.78
Compound (SMILES): COc1cc(Cl)cc(-c2nn(-c3cccc(NC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)cc2-c2ccncc2)c1
InChIKey: POYNGYKPPZJPST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate measured after 40 mins in presence of [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 634.06, ALogP 7.37, HBA 7, HBD 1, PSA 81.51, QED 0.2
Compound (SMILES): Cc1c(Nc2ncc3c(n2)n([C@H]2CC[C@H](O)CC2)c(=O)n3C)ccc2nccn12
InChIKey: AUEPFFWQHMGXEB-HDJSIYSDSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using fluorescein-EPPLSQEAFADLWKK as substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins TR-FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 393.45, ALogP 2.31, HBA 9, HBD 2, PSA 102.27, QED 0.55
Compound (SMILES): O=C(c1ccc(-c2ccc3[nH]ccc3c2)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIKey: MDCZCLVNBDMNKU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins in presence of NADPH
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 389.46, ALogP 2.64, HBA 3, HBD 2, PSA 76.64, QED 0.72
Compound (SMILES): CC1CNc2cc(-c3nc(-c4ccc(S(=O)(=O)N(C)C5CC5)cc4)cnc3N)ccc2C(=O)N1
InChIKey: VKCYSWUPOHITAN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 478.58, ALogP 2.72, HBA 7, HBD 3, PSA 130.31, QED 0.51
Compound (SMILES): O=C1Nc2cc(F)cc(F)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIKey: YVWYZVHKYSEWDY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 386.4, ALogP 2.42, HBA 4, HBD 2, PSA 78.09, QED 0.79
Compound (SMILES): CC1(C)C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: BDAVKCQCSWFGLV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor fused with DNA-binding domain of GAL4 expressed in AR-UAS-bla GripTite 293 cells assessed as inhibition of R1881-induced receptor activation preincubated for 30 mins followed by R1881 addition measured after 16 to 24 hrs by betalactamase reporter gene assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 416.32, ALogP 5.48, HBA 2, HBD 0, PSA 40.62, QED 0.48
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc4cc(F)ccc4s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: NYSMTIWVRAJGJA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 477.53, ALogP 3.29, HBA 8, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCN4CCOCC4)cc3OCCO)nc2N1C1CCCC1
InChIKey: NERSFQYNEXMEPK-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 567.69, ALogP 2.16, HBA 10, HBD 3, PSA 132.39, QED 0.37
Compound (SMILES): COc1cccc(Cc2c(C3CC3)[nH]c3nc(N)nn3c2=O)c1
InChIKey: GPTMWEUDRCZRPM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 311.35, ALogP 1.48, HBA 6, HBD 2, PSA 98.3, QED 0.76
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1c(O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIKey: VCIVPGYOXZKBQH-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topo2alpha incubated for 30 mins by SYBR safe DNA stain based decatenation assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 460.47, ALogP 4.22, HBA 8, HBD 2, PSA 119.4, QED 0.26
Compound (SMILES): CC(C)Nc1nc(C(=O)N(C)C)c(C#N)nc1N1CCC(Oc2ccc(Cl)cc2F)CC1
InChIKey: CJRHUDXLQZTVNP-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Antagonist activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as reduction in cAMP accumulation incubated for 45 mins and measured after 10 mins by Eu-cAMP tracer-based HTRF assay
Measurement: EC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 460.94, ALogP 3.71, HBA 7, HBD 1, PSA 94.38, QED 0.7
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCc3ccccn3)CC2)n1
InChIKey: CPEFDLBJXMQXQR-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 615.67, ALogP 2.08, HBA 12, HBD 0, PSA 131.7, QED 0.27
Compound (SMILES): N#Cc1ccc(C2(c3ccsc3)CC(O)=C(Sc3ccccc3Cl)C(=O)N2)cc1
InChIKey: UQCAINCRNHOIPN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 438.96, ALogP 5.6, HBA 5, HBD 2, PSA 73.12, QED 0.56
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1-c1cccnc1
InChIKey: SNKNLCWSUWTTOE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 461.61, ALogP 3.35, HBA 8, HBD 1, PSA 69.65, QED 0.62
Compound (SMILES): Cc1c(COc2cc(N)nc3[nH]nnc23)cccc1-c1cccc(F)c1
InChIKey: NVRQUFCFMLBATH-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human PMN leukocytes MPO peroxidation activity using H2O2 as substrate preincubated for 10 mins followed by H2O2 addition and measured for 15 mins by amplex red reagent based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 349.37, ALogP 3.63, HBA 5, HBD 2, PSA 89.71, QED 0.59
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(OCCO)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: QOXSIKXSBXZICW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 568.66, ALogP 1.37, HBA 9, HBD 3, PSA 153.62, QED 0.26
Compound (SMILES): C=CC(=O)N(CC(=O)NC1COC1)c1nc(-c2ccccc2)cs1
InChIKey: CAPZUKVRQPOFQF-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 343.41, ALogP 1.84, HBA 5, HBD 1, PSA 71.53, QED 0.81
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)c1
InChIKey: CXWWNZPMIDOSAZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 503.52, ALogP 5.88, HBA 5, HBD 2, PSA 83.47, QED 0.25
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(F)cc3F)c1=O)COC2
InChIKey: DWOPGWHMZNCHQB-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 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 380.3, ALogP 0.73, HBA 6, HBD 3, PSA 117.86, QED 0.7
Compound (SMILES): N#Cc1ccc(Nc2nccc(Oc3ccc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: RYDSKRYREUSUNC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 < 3.7 nM (pChEMBL 8.432000160217285)
Descriptors: MW 407.41, ALogP 5.56, HBA 6, HBD 1, PSA 94.62, QED 0.47
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)c1cccc2ccccc12
InChIKey: YBIPXVFFPUAPRP-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 303.32, ALogP 3.63, HBA 4, HBD 0, PSA 52.21, QED 0.54
Compound (SMILES): CC1(C)CC(=O)c2c(nc3c(c(C#N)cn3Cc3ccccc3)c2-c2ccccc2)C1
InChIKey: QRAZJRNLKMFUIK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincubated for 10 mins followed substarte addition measured after 30 mins by FRET assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 405.5, ALogP 5.78, HBA 4, HBD 0, PSA 58.68, QED 0.43
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2F)cc(OC)n1
InChIKey: JJEGOJPMKLRSPJ-POURPWNDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.51, ALogP 5.54, HBA 8, HBD 1, PSA 86.17, QED 0.24
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)CO)c3)c2cc1C1=CCC(C(=O)N(C)C)CC1
InChIKey: DNAVSPUPJTYNFD-DIAVIDTQSA-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 524.61, ALogP 5.48, HBA 6, HBD 2, PSA 87.58, QED 0.41
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(O)c(OCCN(C)C)c1
InChIKey: OZVJHVPJVSXUFF-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 480.57, ALogP 4.98, HBA 6, HBD 2, PSA 82.86, QED 0.34
Compound (SMILES): Cc1c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)nnn1Cc1ccc(C(F)(F)F)cc1
InChIKey: OQKKTQASECBNCV-LBPRGKRZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.4, ALogP 3.84, HBA 5, HBD 2, PSA 97.11, QED 0.62
Compound (SMILES): C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2
InChIKey: YARMNDWSRWJJNL-OAVHHTNSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition measured for 60 mins in presence of NADPH by diaphorase/resazurin-based assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 508.45, ALogP 4.78, HBA 7, HBD 1, PSA 85.17, QED 0.5
Compound (SMILES): Cc1cc(NN)n2nc(SCc3csc4ccc(Cl)cc34)nc2n1
InChIKey: SNZYSYYZRULXFY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 376.9, ALogP 3.88, HBA 8, HBD 2, PSA 81.13, QED 0.32
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](CCCNC(N)=O)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: UCGDUYBIMCEAJU-XVTRMROQSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1835.11
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)sc3Cl)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: LVRHROYDDMMPFJ-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 542.43, ALogP 2.03, HBA 9, HBD 1, PSA 125.67, QED 0.42
Compound (SMILES): CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1nnc(-c2ccc(C(=O)O)cc2)n1
InChIKey: AOTCZRBBVXLRAB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 512.44, ALogP 4.89, HBA 8, HBD 1, PSA 116.43, QED 0.34
Compound (SMILES): C[C@@H](C[C@@H](O)[C@@H]1OC1(C)C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UMTABACRBSGXGK-AWIHLNFRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse microsomal 11beta-HSD1 overexpressed in HEK293 cells using [3H]-cortisone as substrate assessed as formation of [3H]-cortisol using [3H]cortisone by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 458.73, ALogP 6.52, HBA 3, HBD 2, PSA 52.99, QED 0.37
Compound (SMILES): CC1O[C@](C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIKey: QCTDQQNLOPRRMO-POGJTHQKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 343.73, ALogP 3.87, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1ccccc1
InChIKey: XJQPSWNYPASCTM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils preincubated for 10 mins followed by Ca2+ ionophore A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 389.48, ALogP 5.83, HBA 4, HBD 2, PSA 63.25, QED 0.45
Compound (SMILES): COc1ccccc1-c1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1
InChIKey: LRJDLCWYSRTSJN-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 = 2854 nM (pChEMBL 5.539999961853027)
Descriptors: MW 358.4, ALogP 4.03, HBA 5, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): CCCC(C)NC(=O)c1nc(-c2cc(OC)c(OC)c(OC)c2)cnc1N
InChIKey: CHSWMOQRVPTUPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 374.44, ALogP 2.67, HBA 7, HBD 2, PSA 108.59, QED 0.73
Compound (SMILES): CS(=O)(=O)c1cc(O)c(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cn1
InChIKey: XUCLWPUKHUHMOU-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.26, ALogP 2.3, HBA 6, HBD 2, PSA 113.43, QED 0.82
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C(=O)O)ccc3s1)CCNC2
InChIKey: VLCLNTIPCPGTKX-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 444.58, ALogP 3.7, HBA 7, HBD 4, PSA 103.35, QED 0.44
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccc(Cl)cc3)c(CO)nn12
InChIKey: ZOUOJXHWOPADMP-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 396.79, ALogP 3.41, HBA 6, HBD 2, PSA 113.53, QED 0.41
Compound (SMILES): CCc1ccc(C(=O)/C=C\C(=O)O[C@H](CC=C(C)C)C2=CC(=O)c3c(O)ccc(O)c3C2=O)cc1
InChIKey: XSUBICJCIGSEHS-PEBGULEFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged N-terminal GST-tagged human EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells after 30 mins in presence of gamma-[32p-ATP] binding assay
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 474.51, ALogP 4.67, HBA 7, HBD 2, PSA 117.97, QED 0.19
Compound (SMILES): CNC(=O)Nc1ccc(-c2ncc3c(n2)N2CCOCC2CC(=O)N3)cc1
InChIKey: ZIFVTELYGNAOQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR measured after 30 mins in presence of ATP by Lanthascreen TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 368.4, ALogP 1.44, HBA 6, HBD 3, PSA 108.48, QED 0.74
Compound (SMILES): C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CC6(CN(CCCF)C6)C5)cn4)ncc3F)c21
InChIKey: JSCXSRGTJHDPTA-GOSISDBHSA-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 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 494.59, ALogP 4.39, HBA 8, HBD 1, PSA 75, QED 0.52
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)c1
InChIKey: AUXJOVLMVFCZLM-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fluorescence polarization binding assay
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 499.62, ALogP 3.49, HBA 9, HBD 2, PSA 91.45, QED 0.38
Compound (SMILES): CN(C)CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1
InChIKey: MJWPHYZQZROWPH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.6, ALogP 3, HBA 4, HBD 2, PSA 99.5, QED 0.57
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nccc([C@@]34CCOC[C@@H]3C4)n2)cc1
InChIKey: KJYGQABPFHCAMC-IFXJQAMLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 338.41, ALogP 2.96, HBA 4, HBD 2, PSA 76.14, QED 0.9
Compound (SMILES): CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1cccc(Cl)c1
InChIKey: BXUAUPLCCNHISG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 805.2 nM (pChEMBL 6.090000152587891)
Descriptors: MW 393.85, ALogP 2.62, HBA 5, HBD 1, PSA 102.06, QED 0.86
Compound (SMILES): Cl.NCc1cc(Oc2cccc(Oc3ccccc3)c2)ncn1
InChIKey: SFQYPXKKWOZCSR-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 293.33, ALogP 3.52, HBA 5, HBD 1, PSA 70.26, QED 0.78
Compound (SMILES): O=S(=O)(Cc1ccc(F)c(F)c1)Nc1nnc(Cl)cc1O
InChIKey: STIBUZGPEQRBKV-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 335.72, ALogP 2.06, HBA 5, HBD 2, PSA 92.18, QED 0.89
Compound (SMILES): OCC1(Nc2nc(-c3ccncc3)nc3cnccc23)CCC1
InChIKey: RQXXATOWBUCCAY-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 307.36, ALogP 2.41, HBA 6, HBD 2, PSA 83.82, QED 0.77
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)Nc3cc(C)nn3C3CCCCC3)n2)cc1
InChIKey: GOYARANKDHAVHB-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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.47, ALogP 3.3, HBA 7, HBD 1, PSA 90.52, QED 0.73
Compound (SMILES): CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CC3(CCC3)C2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1
InChIKey: CDHSQDLHGDJWPL-JBOQNHBVSA-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 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 711.86, ALogP 3.44, HBA 9, HBD 4, PSA 189.61, QED 0.22
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: HLFLODKZIGYHNR-LTEFSYCBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human wild-type partial length EGFR (R669 to V1011 residues) expressed in bacterial expression system by kinomescan assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1056.75
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(NC(=O)CNC(=O)OC(C)(C)C)cc3n2)cc1Cl
InChIKey: DTWVXWGAUGRXSD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 460.92, ALogP 4.14, HBA 7, HBD 2, PSA 103.19, QED 0.57
Compound (SMILES): O=C(O)c1ccc(/C=C/Cc2ccccc2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: DMNGYJGJHJYJLF-UXBLZVDNSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 98400 nM (pChEMBL 4.010000228881836)
Descriptors: MW 447.94, ALogP 6.76, HBA 3, HBD 2, PSA 66.4, QED 0.34
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(CP(=O)(O)O)cc(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: MMYXHKZVQQSDKJ-FGZHOGPDSA-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-E1 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 567.58, ALogP 3.65, HBA 7, HBD 5, PSA 178.64, QED 0.05
Compound (SMILES): COCCn1cc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3cc[nH]c3n2)cn1
InChIKey: SEQFCXUKBAIBGK-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 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 425.43, ALogP 3.54, HBA 8, HBD 3, PSA 109.75, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccc(C(F)(F)F)cc3)n2)n(C2CCCCC2)n1
InChIKey: QLNHDUONCHHOHG-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 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 433.44, ALogP 4.01, HBA 7, HBD 1, PSA 90.52, QED 0.66
Compound (SMILES): Cc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MVSHCHXKHJQNSQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452.61, ALogP 4.37, HBA 6, HBD 0, PSA 50.08, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(CS(=O)(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1
InChIKey: QEEJUJKZEBTTGJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 552.42, ALogP 5.66, HBA 5, HBD 2, PSA 109.54, QED 0.22
Compound (SMILES): Cc1ccc(CNCC2CCN(Cc3ccccc3Cl)CC2)cc1
InChIKey: ZHZUFQUENQYJMH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.91, ALogP 4.65, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): N#C/C(=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1cnccn1
InChIKey: WXIXAFBERWKIEX-WQLSENKSSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 300.23, ALogP 1.75, HBA 8, HBD 3, PSA 153.4, QED 0.25
Compound (SMILES): CC(=O)NCCCC[C@](C)(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ADRLPOTZICHYNL-HOHLHSTISA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 1775.97
Compound (SMILES): Cc1c(C(=O)N2CC(F)(c3ccccc3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: NAISKNTUQNUDRZ-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 392.39, ALogP 1.84, HBA 6, HBD 1, PSA 88.29, QED 0.58
Compound (SMILES): COc1cnc(-c2ccccn2)nc1N
InChIKey: LXWQFLDHAXMCEO-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 202.22, ALogP 1.13, HBA 5, HBD 1, PSA 73.92, QED 0.79
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(Br)cc1
InChIKey: WLJJUAITCXDCGG-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 290.2, ALogP 4.08, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2)C(=O)c2ccccc21
InChIKey: GYHZKMLQFMSSGZ-JOCHJYFZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 3.79, HBA 4, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): CCOc1ccc2[nH]cc(-c3cncn3CC)c2c1
InChIKey: LRZAYVWLVZCLMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 3.45, HBA 3, HBD 1, PSA 42.84, QED 0.78
Compound (SMILES): NC(=O)c1ccc(-c2cccnc2)cc1O
InChIKey: DWZRMUIKQINRSD-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 214.22, ALogP 1.55, HBA 3, HBD 2, PSA 76.21, QED 0.8
Compound (SMILES): CNC(=O)c1sc2nc3ccc(OC)cc3cc2c1N
InChIKey: XLUJPNSJZJYWSM-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.34, ALogP 2.4, HBA 5, HBD 2, PSA 77.24, QED 0.76
Compound (SMILES): CCC(CC)O[C@@H]1C=C(B(O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: OOJUVTDXRSYNKP-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by fluorometric assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 284.17
Compound (SMILES): CCC1(C#N)CCN(C(=O)c2cnn(-c3nc4ccsc4c(=O)[nH]3)c2C)CC1
InChIKey: OANRQFPSYJFVKB-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 396.48, ALogP 2.63, HBA 7, HBD 1, PSA 107.67, QED 0.73
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(C)c(C#N)c4)cc3s1)CCNC2
InChIKey: YNBBVJIVPCVWAV-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.71, ALogP 5.08, HBA 8, HBD 3, PSA 99.07, QED 0.26
Compound (SMILES): COC(=O)c1ccc(-c2cnc3ncn(C(C)c4ccc5ncccc5c4C)c3n2)cc1F
InChIKey: RXPJUSVEZJBXHS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 441.47, ALogP 4.88, HBA 7, HBD 0, PSA 82.79, QED 0.37
Compound (SMILES): CCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIKey: USVJDIPQDHEUCT-ODQNRBMVSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 807.9, ALogP 2.42, HBA 8, HBD 4, PSA 186.56, QED 0.31
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C(=O)Nc4cccnc4)ccc3s1)CCNC2
InChIKey: YCGYWMUNBYLVPT-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 520.68, ALogP 4.64, HBA 8, HBD 4, PSA 108.04, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CC(C(=O)Nc1ccc(C)cc1)N=C2c1ccccc1
InChIKey: VMISFRHYDNYLNR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human U937 cells using [3H] cAMP as substrate incubated for 30 mins
Measurement: IC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 454.57, ALogP 5.73, HBA 4, HBD 1, PSA 59.92, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)CC2(O)C(=O)Nc3ccc(Nc4ccco4)cc32)cc1
InChIKey: SUONQOFQAYZCSW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 1717 nM (pChEMBL 5.760000228881836)
Descriptors: MW 362.39, ALogP 3.74, HBA 5, HBD 3, PSA 91.57, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: QDAIAZUKJIRRHV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 281.27, ALogP 2.52, HBA 5, HBD 2, PSA 88.25, QED 0.57
Compound (SMILES): CCn1nnc(O)c1CC(N)C(=O)O
InChIKey: ROBLGUMDXHEHOO-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Agonist activity at GluA4 receptor (unknown origin) expressed in HEK293 cells assessed induction of S-glutamate-induced calcium flux measured after 90 secs in presence of cyclothiazide by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 200.2, ALogP -1.04, HBA 6, HBD 3, PSA 114.26, QED 0.57
Compound (SMILES): COC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1C(N)=O
InChIKey: AISYSIPTKSICDO-XKPFWTEKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B RNA dependent RNA polymerase in HCV 1b Con1 infected in human Huh5-2 cells assessed as reduction in viral RNA replication measured after 3 days by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.56, ALogP 2.82, HBA 5, HBD 2, PSA 119.16, QED 0.63
Compound (SMILES): CCC(=O)Nc1cc(Oc2ccc(Nc3nccc4[nH]cc(-c5ccc(F)cc5)c(=O)c34)cc2F)ccn1
InChIKey: PLODQYLMGYEBRS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of purified recombinant VEGFR2 kinase domain (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 513.5, ALogP 6.15, HBA 6, HBD 3, PSA 109, QED 0.24
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21
InChIKey: HGZOUPKZPOAOOQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 324.35, ALogP 1.96, HBA 9, HBD 3, PSA 147.69, QED 0.51
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(Cl)c1
InChIKey: VJPUYJUFUMDBBD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta3 (27 to 718 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 452.94, ALogP 4.74, HBA 6, HBD 3, PSA 96.37, QED 0.43
Compound (SMILES): CC(C)OC(=O)C(C)S(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1
InChIKey: BPBUSFKWKYETCW-VXNXSFHZSA-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 = 29552 nM (pChEMBL 4.53000020980835)
Descriptors: MW 517.58, ALogP 2.8, HBA 8, HBD 2, PSA 127.59, QED 0.42
Compound (SMILES): NC(=O)c1nc(-c2cccc(OC(F)(F)F)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: ZUOGMOOYZHKZLK-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 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 431.37, ALogP 3.48, HBA 5, HBD 3, PSA 122.99, QED 0.55
Compound (SMILES): CCc1ccc(OCCCCCCN2CCCCCC2)cc1
InChIKey: KKWRNOMPUPBYOA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor stably expressed in HEK293 cell membrane after 90 mins
Measurement: Ki = 84.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 303.49, ALogP 5.06, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): COc1c(OCCCC(=O)O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: FWEDGZNVHGPJSM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 494.54, ALogP 5.6, HBA 7, HBD 2, PSA 115.43, QED 0.24
Compound (SMILES): CCOCn1c(C(C#N)c2cc(C)cc(C)c2)cc(=O)n(O)c1=O
InChIKey: AFWKKTOYWFFWEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 329.36, ALogP 1.51, HBA 7, HBD 1, PSA 97.25, QED 0.84