lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1
InChIKey: ODQXRRXTOCKOFT-KUARMEPBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.93, ALogP 3.82, HBA 5, HBD 2, PSA 58.95, QED 0.68
Compound (SMILES): COc1c(-c2cccc(N)c2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: LVZZJVREPNSHHA-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP4 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 466.49, ALogP 4.74, HBA 5, HBD 3, PSA 118.72, QED 0.35
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3cccc(OCC#C)c3)nc(N)n2)cc1
InChIKey: FEJHYRBVVQJOGE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in production of H202 using p-tyramine as substrate incubated for 30 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 24060 nM (pChEMBL 4.619999885559082)
Descriptors: MW 355.4, ALogP 3.42, HBA 5, HBD 1, PSA 70.26, QED 0.69
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCN(C)C)c(Cc3ccccc3)c1COC2
InChIKey: VCBRWTONEQRNQD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 378.5, ALogP 3.17, HBA 6, HBD 0, PSA 43.18, QED 0.66
Compound (SMILES): O=C(CCCOc1cccc(C(F)(F)F)c1)Nc1ncc(Cl)s1
InChIKey: FIJNLINEUGMZSM-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 364.78, ALogP 4.61, HBA 4, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H]2CNCC[C@@H]2c2ccc(C(F)(F)F)cc2)oc1Cl.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: LLSNFBIVFCQYNW-DWVZOXKNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 127.4 nM (pChEMBL 6.889999866485596)
Descriptors: MW 487.31, ALogP 4.88, HBA 5, HBD 2, PSA 72.09, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)(C)C)C(C)(C)C)C(C)C
InChIKey: NIEXODVVXQBXCS-PFTDAZSHSA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1716.07
Compound (SMILES): Cc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(Cl)cccc1Cl
InChIKey: LDKVVDVRWBVBGM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 431.3, ALogP 5.77, HBA 5, HBD 1, PSA 72.19, QED 0.45
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
InChIKey: YSFZNQFZRZMTHF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 bromodomain 1/2 (2 to 1362 residues) expressed in s9f insect cells using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Alpha screen assay
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 330.41, ALogP 3.22, HBA 3, HBD 2, PSA 79.03, QED 0.71
Compound (SMILES): CC(C)COc1ncc(-c2cn(C(C)C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cc1Cl
InChIKey: ZKCMVJKNFIHAOD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 463.99, ALogP 4.66, HBA 6, HBD 1, PSA 90.29, QED 0.55
Compound (SMILES): CC1(C)CN(c2ccc3nc(-c4ccccc4)c(-c4ccncc4)n3n2)CCN1
InChIKey: HULSHLUPVZOACV-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein as substrate after 2 hrs in presence of [33P]-ATP by scintillation counting analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 384.49, ALogP 3.65, HBA 6, HBD 1, PSA 58.35, QED 0.58
Compound (SMILES): N#Cc1cccc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)c1
InChIKey: QLXDRNUPQXYGBZ-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 405.38, ALogP 2.76, HBA 5, HBD 3, PSA 105.04, QED 0.71
Compound (SMILES): CCn1ncc(-c2nc3c(Oc4csc(C(=O)N5CCOCC5)c4)ncnc3n2C)c1C
InChIKey: XZICPUZVXHICOX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 453.53, ALogP 2.88, HBA 10, HBD 0, PSA 100.19, QED 0.46
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]2[C@@H]3O)O[C@H]4n2cnc3c(N)ncnc32)c(=O)[nH]1
InChIKey: BQZWXNITEWDGCM-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells incubated for 7 hrs in absence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1Cl)c1ccc(-c2nnc(-c3cc(F)cc(-c4ccccn4)c3)o2)cc1
InChIKey: HOZGBNVSHRNYKK-UMSFTDKQSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analysis
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 659.1, ALogP 8.43, HBA 7, HBD 1, PSA 98.73, QED 0.17
Compound (SMILES): CN(c1cccc2c1CN(c1nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ncc1C(F)(F)F)C2)S(C)(=O)=O
InChIKey: JDZZKXUXEWNAQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human AXL (473 to end amino acids) expressed by baculovirus in Sf9 cells using axltide substrate and ATP by ADP-Glo luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 599.48, ALogP 6.19, HBA 6, HBD 1, PSA 78.43, QED 0.35
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(NC(C)=O)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIKey: RVIRKLVYYGWHDE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 472.55, ALogP 4.65, HBA 5, HBD 3, PSA 105.22, QED 0.38
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(C(F)(F)F)n3)ccc12
InChIKey: PIQYMNFZTVLZGU-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 407.34, ALogP 4.03, HBA 5, HBD 1, PSA 89.63, QED 0.64
Compound (SMILES): COc1ccc2nc(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)[nH]c2c1
InChIKey: IOJLMGDGYYKGES-DHDCSXOGSA-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 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 415.5, ALogP 4.76, HBA 7, HBD 1, PSA 88.43, QED 0.6
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: BZZKEPGENYLQSC-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorophore-labeled probe from TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 422.45, ALogP 1.73, HBA 9, HBD 3, PSA 135.95, QED 0.52
Compound (SMILES): C#CCOc1c(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cccc1OC
InChIKey: RQSYDHCSPKLTOH-DEDYPNTBSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 659.3 nM (pChEMBL 6.179999828338623)
Descriptors: MW 358.42, ALogP 1.97, HBA 5, HBD 1, PSA 90.98, QED 0.61
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cn1cnc(C(F)(F)F)c1
InChIKey: IOXGLORBYLIXLW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 471.44, ALogP 3.35, HBA 8, HBD 2, PSA 112.88, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Oc2cccc(C(F)(F)F)c2)cc1)c1c(F)cccc1Cl
InChIKey: VGKKFQGJRISWMS-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 409.77, ALogP 6.54, HBA 2, HBD 1, PSA 38.33, QED 0.5
Compound (SMILES): S=C(NNc1c2c(nc3ccccc13)CCCC2)Nc1ccc(Br)cc1
InChIKey: RERMGBWFFCPWCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 10 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 427.37, ALogP 5.19, HBA 3, HBD 3, PSA 48.98, QED 0.4
Compound (SMILES): CCc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
InChIKey: YFXKXPJODMVGSV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.49, ALogP 3.57, HBA 3, HBD 1, PSA 48.57, QED 0.71
Compound (SMILES): Cc1ccc(C)c2c1CCC21CCN(CCc2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1
InChIKey: YAWHCFISAFZXHF-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 454.58, ALogP 3.64, HBA 6, HBD 1, PSA 79.7, QED 0.51
Compound (SMILES): CCCOc1ccc(NC(=O)C(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIKey: TYQPWEPAUOWYPT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged human PDE5A1 expressed in baculovirus infected sf9 cells using [3H]cGMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 455.56, ALogP 2.06, HBA 6, HBD 2, PSA 107.63, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: DRTQQUBZZCZYQB-FDTFMOKQSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1596.82
Compound (SMILES): O=C(O)c1cnc(-c2ccc(OCC3CC3)c(-n3ccnn3)c2)[nH]c1=O
InChIKey: MOYQCPONJIQUGK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate incubated for 15 mins followed by substrate addition and measured at 30 sec interval for 2 mins by spectrophotometrically
Measurement: IC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 353.34, ALogP 1.5, HBA 7, HBD 2, PSA 122.99, QED 0.69
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CCC12
InChIKey: HRYLQFBHBWLLLL-XOUVJIAUSA-N
Target: Taste receptor type 2 member 46 (SINGLE PROTEIN), Homo sapiens
UniProt: P59540
Assay: Activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R46 expressed in HEK293T cells co-expressing Galpha16gust44 assessed as activation of 3 uM strychnine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 232.32, ALogP 3.55, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H]1CO
InChIKey: QLUYMIVVAYRECT-GXTWGEPZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/cyclin E expressed in baculovirus expression system after 30 mins in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): COc1c(Cl)ccc(Cl)c1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: ZIBKECPMPJMQLE-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 532.37, ALogP 6.45, HBA 5, HBD 1, PSA 74.59, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3ccc(C#N)cc3F)nn2)CC1
InChIKey: BBQWHVCROOEWIC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells after 24 hrs by steady-glo luciferase assay
Measurement: EC50 = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 400.41, ALogP 1.97, HBA 7, HBD 0, PSA 104.35, QED 0.76
Compound (SMILES): CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)NC34CC5CC(CC(C5)C3)C4)CCC[C@]21C
InChIKey: NXJHRYXTEQMATB-WUXGGFDCSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 462.72, ALogP 7.09, HBA 1, HBD 2, PSA 41.13, QED 0.49
Compound (SMILES): O=C(CCc1csc(CCc2cccc(F)c2)n1)NO
InChIKey: GYMIPABMCDHDID-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 37.95 nM (pChEMBL 7.420000076293945)
Descriptors: MW 294.35, ALogP 2.51, HBA 4, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): COCCN1CCN(C(CN2CCC(NC3CCCC3)CC2)c2ccccc2)CC1
InChIKey: QMDDQVDUUVNTJC-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 414.64, ALogP 2.99, HBA 5, HBD 1, PSA 30.98, QED 0.67
Compound (SMILES): Cc1cc(C)c(Oc2nc(N)nc(Nc3ccc(CN4CCOCC4)cc3)n2)c(C)c1
InChIKey: MKJZPAWAFOTFQE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by pico-green based spectrofluorometric analysis
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 420.52, ALogP 3.75, HBA 8, HBD 2, PSA 98.42, QED 0.62
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)Cc2ccnnc2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: NRUZSSPRYOOUFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL-17A secretion incubated for 4 days by HTRF assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 604.53, ALogP 3.62, HBA 7, HBD 3, PSA 138.35, QED 0.32
Compound (SMILES): CCCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)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](CCCC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XYMHIEVZUVUCIE-NTDAHTPMSA-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 = 5693 nM (pChEMBL 5.25)
Descriptors: MW 2744.25
Compound (SMILES): CCOC(=O)C(C)N(C(=O)c1cccs1)c1c(C)cccc1Cl
InChIKey: XYAGVCFCNDDPMS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 351.86, ALogP 4.31, HBA 4, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): FC(CCOc1ccc2c(c1)CCN(CCC(F)Cc1ccccc1)CC2)Cc1ccccc1
InChIKey: QJCBUMANZVDWSC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 463.61, ALogP 6.41, HBA 2, HBD 0, PSA 12.47, QED 0.33
Compound (SMILES): CNC(=O)[C@@H]1C[C@H](N2CCc3c(cccc3OCCc3ccccc3)C2)CN1C(=O)c1ccc(CN)c(OC)c1
InChIKey: PAZGSUVUHZFUIE-XCZPVHLTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells measured after 90 mins by scintillation proximity assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 542.68, ALogP 3.16, HBA 6, HBD 2, PSA 97.13, QED 0.43
Compound (SMILES): CCCc1nc2[nH]c(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(=O)n2n1
InChIKey: OKXCVUICUUOADN-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  61060 nM (pChEMBL 4.214000225067139)
Descriptors: MW 429.55, ALogP 3.53, HBA 6, HBD 2, PSA 109.22, QED 0.62
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCOCCOCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIKey: PBOYHYLBDARXMU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-22 peptide as substrate incubated for 10 mins followed by substrate addition by caliper method
Measurement: IC50 = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 649.43, ALogP 3.01, HBA 13, HBD 2, PSA 177.68, QED 0.1
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(C(N)=O)c(F)c12
InChIKey: FWZUODWVVQJFHM-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 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 272.28, ALogP 2.29, HBA 3, HBD 2, PSA 76.7, QED 0.77
Compound (SMILES): O=C(c1ccc2ccccc2c1)n1nc(OCCN2CCCCC2)c2ccccc21
InChIKey: TUBAWNFYITYAHA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate by Ellman's assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 4.74, HBA 5, HBD 0, PSA 47.36, QED 0.49
Compound (SMILES): C[C@@]12COc3c(-c4ccccc4)cccc3[C@@H]1CCN2
InChIKey: IVQPXBCLQHZSAY-FUHWJXTLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from human recombinant 5-HT1A expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 265.36, ALogP 3.58, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)C[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZUUWAOYMSFIJBV-SQGKICNMSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition G9a (unknown origin)
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 367.37, ALogP -2.45, HBA 11, HBD 6, PSA 208.65, QED 0.32
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCc1n[nH]c(=S)n1-c1ccccc1
InChIKey: AYAUBWSUZRFVQO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 catalytic domain (446 to 789 residues) expressed in Escherichia coli BL21 cells using [3H]-cGMP as substrate after 15 mins by liquid scintillation analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 400.46, ALogP 3.92, HBA 5, HBD 1, PSA 70.99, QED 0.42
Compound (SMILES): COc1ccc2nc(C)cc(N/N=C/Cc3ccccc3)c2c1
InChIKey: QZYNTOVEKFSFFE-RGVLZGJSSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP as substrate by spectrophotometry
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 305.38, ALogP 4.19, HBA 4, HBD 1, PSA 46.51, QED 0.57
Compound (SMILES): O=C(O)c1cc2c(cc1C(=O)O)CN1C(=O)CCC1C2
InChIKey: UNJZWCJMAZECLF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of N-terminal GST-tagged recombinant human AKR1C2 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells assessed as reduction in NADPH production using S-tetralol as substrate in presence of NADP+ by fluorimetry assay
Measurement: IC50 = 27330 nM (pChEMBL 4.559999942779541)
Descriptors: MW 275.26, ALogP 1.13, HBA 3, HBD 2, PSA 94.91, QED 0.84
Compound (SMILES): COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC2=C/C(=N/O)c3ccccc3C2=O)c1
InChIKey: DTWVBBRNDMQYDU-DJZNWEJSSA-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 441.49, ALogP 3.79, HBA 6, HBD 3, PSA 100.02, QED 0.38
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1NS(=O)(=O)c1cn(Cc2ccccc2)c(C)n1
InChIKey: HEYCQGPIBKDOSR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 440.53, ALogP 3.25, HBA 7, HBD 1, PSA 95.34, QED 0.61
Compound (SMILES): Nc1ncc(N2CCN(c3cccc(C4CC4)c3)CC2)c(N)n1
InChIKey: UYMUWMJUXQISKC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 310.41, ALogP 1.84, HBA 6, HBD 2, PSA 84.3, QED 0.9
Compound (SMILES): COc1cc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C)c2)cc(OC)c1
InChIKey: PSABMKXBOJUOBD-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive inhibition of human N-terminal His6-SUMO tagged WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold(DE3) cells using 10-mer-Thr-FAM peptide as substrate after 1 hr by TR-FRET assay
Measurement: Kd = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 488.56, ALogP 4.42, HBA 6, HBD 2, PSA 81.27, QED 0.39
Compound (SMILES): CNC1CCN(Cc2ncc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)s2)CC1
InChIKey: RXOVXOYLFRFBOT-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 446.96, ALogP 3.47, HBA 8, HBD 3, PSA 109.31, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N1CC/C=C\CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: NMUGIQNATVGVKI-DQNVLLNPSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to p300 (unknown origin)
Measurement: Kd = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1008.14
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(CCF)[C@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: YKDWKBQJHHMVMR-JAXLGGSGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from KOR in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 442.41, ALogP 4.04, HBA 3, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(N2CCCS2(=O)=O)cc1
InChIKey: CRHMGVODWBEYDX-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.53, ALogP 3.12, HBA 5, HBD 1, PSA 84.3, QED 0.68
Compound (SMILES): CC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: UVYADRSKNLMFSX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 477.59, ALogP 2.78, HBA 8, HBD 2, PSA 99.27, QED 0.46
Compound (SMILES): CCCCc1nc(C)c(Cc2nc(C3CC3)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: ZMPKEQDAUNENMS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) assessed as receptor transactivation after 24 hrs by TK-PPRE-Luc expressing cells based luciferase reporter gene assay
Measurement: EC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 538.61, ALogP 4.8, HBA 9, HBD 1, PSA 132.7, QED 0.27
Compound (SMILES): O=C(Nc1cccc2[nH]ccc12)c1ccc2ccccc2c1
InChIKey: HFIDQBVGOBGMCT-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of human N-terminal His6-tagged TEV protease site linked DHPS expressed in Escherichia coli BL21 (DE3) assessed as reduction in radiolabelled amino-butylidene incorporation in eIF5A using [3H]Spermidine trichloride as substrate after 90 to 120 mins in presence of eIF5A and 14 uM NAD+ by Topcount scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.33, ALogP 4.57, HBA 1, HBD 2, PSA 44.89, QED 0.56
Compound (SMILES): CN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: JIISCSXXHZUICM-MOPGFXCFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human C-terminal His10-tagged BACE1 using Mca-SEVNLDAEFRK(Dpn)RR-NH2 as substrate measured after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.44, ALogP 3.39, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): CNc1cc(-c2ccc(C(=O)N[C@@H]3CNCC[C@H]3c3ccc(Cl)cc3)o2)ncn1
InChIKey: HGQYWYXFWFGYJO-DOTOQJQBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 529.5 nM (pChEMBL 6.28000020980835)
Descriptors: MW 411.89, ALogP 3.31, HBA 6, HBD 3, PSA 92.08, QED 0.6
Compound (SMILES): O=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2[C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]12Cc1ccccc1
InChIKey: CRNLVHYOIHPORM-SHUZPENHSA-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 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 610.73, ALogP 4.76, HBA 7, HBD 1, PSA 105.5, QED 0.25
Compound (SMILES): FC(F)(F)CC(c1cccs1)c1c(C2CCCC2)[nH]c2cc(C(F)(F)F)ccc12
InChIKey: PHKJPHLWAAFOMC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHOK1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated for 30 mins followed by CP55940 addition and measured after 90 to 180 mins by PathHunter assay
Measurement: EC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 431.45, ALogP 7.99, HBA 1, HBD 1, PSA 15.79, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: WMPWINZZSUCRJN-XQDAIEHVSA-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 = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 2360.71
Compound (SMILES): CNC(=O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(CC(C)C)C3)cc(C(F)(F)F)c2)cc1
InChIKey: RDVOSWWIZFQZTD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.5, ALogP 4.87, HBA 4, HBD 3, PSA 90.9, QED 0.55
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2cccnc2c1
InChIKey: BWKRLPXEDRHTFP-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 292.34, ALogP 3.56, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3ccc4ccccc43)CC2)CC1
InChIKey: RUVSOGDMGUPNJT-PUZFROQSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 324.51, ALogP 5.49, HBA 2, HBD 0, PSA 8.17, QED 0.72
Compound (SMILES): O=C(Cn1ccnc1)c1ccc2c(c1)CCCC2
InChIKey: JSXHJZYXDPGZIB-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 240.31, ALogP 2.64, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): COCCN1CCN(C(CN2CCC(N3CCCCC3)CC2)c2ccccc2)CC1
InChIKey: ZPTHNOHTTUFGRD-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 414.64, ALogP 2.94, HBA 5, HBD 0, PSA 22.19, QED 0.65
Compound (SMILES): CC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc3cc(-c4ccc(-c5cccc(Cl)c5)cc4)no3)CP(=O)(O)c3ccc(Br)cc3)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc21
InChIKey: DRQITFMQFBCWKJ-RIMJSLAPSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1862.32
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1C(CO)c1ccc(Cl)cc1
InChIKey: IOECMVLGXQBKKL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.95, ALogP 4.08, HBA 6, HBD 2, PSA 87.58, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@](C)(CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: HTAOARRTFFNZPF-WXHBROMSSA-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 = 19.61 nM (pChEMBL 7.710000038146973)
Descriptors: MW 2416.82
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)c(O)c1CC=C(C)C
InChIKey: ZAZLZMFXJGGOKU-FMIVXFBMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human MCF7/Dox cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 12.5 uM after 48 hrs by MTT assay (Rvb = 51.19 +/- 0.95 microM)
Measurement: IC50 = 27520 nM (pChEMBL 4.559999942779541)
Descriptors: MW 442.51, ALogP 4.84, HBA 7, HBD 1, PSA 83.45, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: KASAJIJXWQGNAI-AEVPPLLESA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2480.97
Compound (SMILES): c1ccc(COc2cccc3c2CC2c4cc5c(cc4CCN2C3)OCO5)cc1
InChIKey: WFKPNKOTCAMQAK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of SKF38393-induced cAMP accumulation measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.46, ALogP 4.65, HBA 4, HBD 0, PSA 30.93, QED 0.66
Compound (SMILES): COc1cc(-c2ccccc2)c(=O)c(C(C)=O)c(O)c1-c1ccccc1
InChIKey: GBVIUMPPCVTUAB-UHFFFAOYSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of HK2 (unknown origin) using glucose-6-phosphate dehydrogenase as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 346.38, ALogP 4.3, HBA 4, HBD 1, PSA 63.6, QED 0.72
Compound (SMILES): COc1ccc(-c2ccc(=O)n(C3CCN(c4nc(N)nc5sccc45)CC3)n2)cc1OC
InChIKey: JPHKBLMPYPPKMH-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki > 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 464.55, ALogP 3.36, HBA 10, HBD 1, PSA 108.39, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)[C@@H](C)O
InChIKey: MICPZQDXGBPMEG-ZYFVRKFDSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1645.84
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)on1
InChIKey: CKXLCFFHGOUTAZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins in presence of [gamma-33P]ATP by scintillation counter method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.41, ALogP 4.07, HBA 7, HBD 3, PSA 130.85, QED 0.48
Compound (SMILES): O[C@H](C[C@@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1
InChIKey: YGACXVRLDHEXKY-GADXADSLSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): CCNC(=O)c1ccc(Nc2nccc(N3C[C@H]4C[C@@H]3CN4C(=O)CC#N)n2)cc1
InChIKey: YUJXKTRZTBIDCL-IAGOWNOFSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 using fluorescence labeled peptide as substrate and using ATP at its Km level by microfluidic based mobility shift assay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 405.46, ALogP 1.67, HBA 7, HBD 2, PSA 114.25, QED 0.75
Compound (SMILES): CSCCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C(C)C)c2n1
InChIKey: RXGWWNRUOHIIJF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 450.64, ALogP 5.61, HBA 7, HBD 2, PSA 79.38, QED 0.19
Compound (SMILES): COc1ccc(OC)c(C2C=C(c3cccc4ccccc34)Nc3nncn32)c1
InChIKey: YGEHCALDWKPUNI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP 4.5, HBA 6, HBD 1, PSA 61.2, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)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)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: SIHDRBNQYLLEDD-UWVSODIPSA-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 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1832.19
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCSCCP(=O)([O-])[O-].[Na+].[Na+]
InChIKey: YQFYKPCCMSZERU-UHFFFAOYSA-L
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by Hanes-plot based method
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.27, ALogP 0.03, HBA 6, HBD 3, PSA 121.1, QED 0.51
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6COCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)C(C)C
InChIKey: KFIBFOOLNGOOND-ZYADHFCISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1b replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 793.93, ALogP 6.24, HBA 9, HBD 5, PSA 195.9, QED 0.1
Compound (SMILES): NC(=O)c1cc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c2c(c1)OCO2
InChIKey: FDPPBDIXJSVUGR-BSTDOXGBSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium level using quinoline as substrate in presence of SAM and measured every 27 seconds for 5.5 mins by fluorescence-based assay
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 553.53, ALogP -0.89, HBA 13, HBD 6, PSA 244.18, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N(CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)C1CCCCC1
InChIKey: YQLTVJMOSWFRDD-GPGOIDDSSA-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 = 6.08 nM (pChEMBL 8.220000267028809)
Descriptors: MW 2416.82
Compound (SMILES): Cc1c(NC(=O)C2CCN(Cc3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C
InChIKey: VOOWMLWMWZTWPP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using Butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.51, ALogP 3.34, HBA 5, HBD 1, PSA 59.27, QED 0.71
Compound (SMILES): CCn1cc(C(C)N2C(=O)c3ccc(-n4cnc(C)c4)c(=O)n3C[C@H]2C)c2cc(Cl)c(F)cc21
InChIKey: XTCSXADYCQQQOL-AAFJCEBUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing human APP695 assessed as reduction in amyloid beta 42 production incubated overnight by sandwich immunoassay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.96, ALogP 4.72, HBA 6, HBD 0, PSA 65.06, QED 0.42