lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccccn1)n1c(-c2cccs2)cc2ccccc21
InChIKey: VWOAWNHKJWXMQE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 64320 nM (pChEMBL 4.190000057220459)
Descriptors: MW 333.42, ALogP 4.52, HBA 4, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OCC#CCOc3c(F)cc(F)cc3C(=O)N2)CC1
InChIKey: IKABXDWDKIDDMZ-IBGZPJMESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 485.87, ALogP 2.91, HBA 5, HBD 2, PSA 100.45, QED 0.64
Compound (SMILES): N[C@H]1CC[C@H](CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIKey: GPWHPAPWDUMHKB-HAQNSBGRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as inhibition of dealkylation
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 432.97, ALogP 4.06, HBA 6, HBD 3, PSA 97.11, QED 0.61
Compound (SMILES): CC(C)(N)CCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: OWWQLCCEAAGOJW-PKTZIBPZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 392.59, ALogP 3.99, HBA 4, HBD 2, PSA 54.18, QED 0.75
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCOP(N)(=O)N(CCCl)CCCl
InChIKey: JTZXTHGTQRHIRO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 cytoplasmic domain (676 to 1255 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 580.81, ALogP 5.81, HBA 7, HBD 2, PSA 111.83, QED 0.14
Compound (SMILES): COC(=O)c1ccc(O)c(NC(=O)CCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIKey: QMCXVSNQCUTLQV-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 441.57, ALogP 5.69, HBA 5, HBD 2, PSA 84.86, QED 0.3
Compound (SMILES): CC(C)c1ccccc1NC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: MTJKPLHHGVZHDG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 333.41, ALogP 3.1, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): CCN(CC)c1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1.F[B-](F)(F)F
InChIKey: LJYRFWOVKRFWDT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 341.48, ALogP 5.33, HBA 1, HBD 0, PSA 7.12, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: XFYXSFSFAREFLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 486.47, ALogP 3.3, HBA 4, HBD 2, PSA 92.5, QED 0.43
Compound (SMILES): O=C(COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: SRNOUPSRRHKNGU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from STAT5B SH2 domain (unknown origin) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 631.27, ALogP 3.34, HBA 7, HBD 6, PSA 200.95, QED 0.17
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3ccc(F)cc3)c12
InChIKey: NQJJTGOFIYFPOV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.24, ALogP 2.22, HBA 4, HBD 2, PSA 91.38, QED 0.7
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)C(=O)NCc3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: YTEIENLXHBJENY-QGZVFWFLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66 K103N mutant associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 525.03, ALogP 4.1, HBA 5, HBD 3, PSA 121.02, QED 0.34
Compound (SMILES): CCC(=O)N1CCC(c2cc(O)n3nc(C)c(-c4ccc(F)cc4)c3n2)CC1
InChIKey: BWSWSYVPWWFGAR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: Antagonist activity at mouse TRPC4beta expressed in HEK293 cells co-expressing MOR decrease in DAMGO-evoked intracellular calcium level by Fluo-8-AM dye-based fluorescence assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 382.44, ALogP 3.67, HBA 5, HBD 1, PSA 70.73, QED 0.75
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ccc(-c2cccc(C(=O)O)c2)cc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: SDIFUXOSOGCLGY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: IDO Kynurenine Assay: Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clear bottom tissue culture plate (Matrix Technologies LLC) 125 nL of certain concentration of compound was then added to each well using ECHO liquid handling systems. The cells were incubated for 20 hours in 37° C. incubator with 5% CO2.The compound treatments were stopped by adding Trichloroacetic Acid (Sigma-Aldrich) to a final concentration at 0.2%. The cell plate was further incubated at 50° C. for 30 minute. The equal volume supernatant (20 uL) and 0.2% (w/v) Ehrlich reagent (4-dimethylaminobenzaldehyde, Sigma-Aldrich) in glacial acetic acid were mixed in a new clear bottom 384-well plate. This plate was then incubated at room temperature for 30 minute. The absorbance at 490 nm was measured on Envision plate reader.Compound IC50 values were calculated using the counts of 500 nM of a reference standard treatment as one hundred percent inhibition, and counts of no compound but DMSO treatment as zero percent inhibition.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 515.01, ALogP 8.44, HBA 3, HBD 3, PSA 87.66, QED 0.24
Compound (SMILES): Nc1ccc(CNC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)cn1
InChIKey: YXSLDJJKDNACFM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovirus using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 376.42, ALogP 2.82, HBA 5, HBD 5, PSA 135.16, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3nccc3c2)CC1
InChIKey: WLSSDELGXZDINE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 380.49, ALogP 3.32, HBA 6, HBD 0, PSA 42.24, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=[Se])NC(=O)c2ccccc2)cc1
InChIKey: NGJWOXMGEOMCQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 382.3
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@]3(C)CCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: NXTPAQYERLQIOM-RCZVLFRGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 483.59, ALogP 3.85, HBA 6, HBD 3, PSA 117.62, QED 0.35
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)cc3Cl)cc2F)ncn1
InChIKey: RHFJSQKINYLHQG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.25, ALogP 5.4, HBA 5, HBD 3, PSA 88.17, QED 0.51
Compound (SMILES): COc1cc2c(cc1N1C(=O)c3cccc4cccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: DWEBZJMPQVJZAL-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of His-tagged BRPF1 (626 to 740 residues) (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 387.4, ALogP 2.84, HBA 6, HBD 0, PSA 73.54, QED 0.5
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2Cl)sc1C(=O)N1CCOCC1
InChIKey: IXAXEXIXARPUQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.26, ALogP 3.9, HBA 4, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): CCC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C(=O)O)CO1
InChIKey: BHXQPTQYAMMHQJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in Mg buffer after 2 hrs by flow cytometry
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 404.51, ALogP 3.81, HBA 5, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): COc1ccccc1S(=O)(=O)N1CCN(c2ccc(N3CCCC[C@@H]3C)nn2)CC1
InChIKey: XUYPBRWFTSNZDZ-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 431.56, ALogP 2.37, HBA 7, HBD 0, PSA 78.87, QED 0.72
Compound (SMILES): COc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cn1
InChIKey: VPEQKGXRQZTIES-VGSWGCGISA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 408.51, ALogP 2.82, HBA 7, HBD 3, PSA 120.56, QED 0.6
Compound (SMILES): Cc1ccc(C2c3ccccc3N(C)c3ccccc32)cc1
InChIKey: SBPKHSAWRYYBHO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 285.39, ALogP 5.26, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1
InChIKey: ONPIFYQAKCYSLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 375.45, ALogP 0.49, HBA 6, HBD 2, PSA 108.63, QED 0.79
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1cnc2c(F)cccc2c1-c1ccc(F)cc1
InChIKey: JEOGCSKMXJNCQU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5a expressed in CHO cells assessed as reduction in DHPG-induced cytosolic Ca2+ influx after 10 to 20 mins by fluo-4/AM-dye based fluorometric analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 399.39, ALogP 5.15, HBA 3, HBD 0, PSA 47.03, QED 0.48
Compound (SMILES): c1ccc2sc(NC3=NCC4(CN5CCC4CC5)N3)nc2c1
InChIKey: IXJYVLNPJZDTEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 313.43, ALogP 2.13, HBA 6, HBD 2, PSA 52.55, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(N)=O
InChIKey: VHIWZVSGPLFUFF-WHENXUQVSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant Leishmania infantum TryR preincubated for 10 mins followed by T[S]2 substrate addition and measured after 1 hr in presence of NADPH
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 995.23, ALogP -2.83, HBA 13, HBD 12, PSA 385.54, QED 0.03
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)Nc3ccc(N)cc3)n2)c1
InChIKey: CZJIJLRMBISFOT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 3 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 401.43, ALogP 3.56, HBA 7, HBD 3, PSA 119.98, QED 0.44
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1c(F)cccc1Oc1cccc(OCc2ccccc2)c1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: STDVQZAYBMZKHW-SMKGIDQESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of 5CF-GPMQSpTPLNG-NH2 binding to myc-tagged human Plk1 PBD expressed in HEK-293T cells incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 1079.17
Compound (SMILES): Cc1[nH]c(-c2c(N)cccc2Oc2ccccc2)cc1C(N)=O
InChIKey: HMGRPWXRXLIZEW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 307.35, ALogP 3.46, HBA 3, HBD 3, PSA 94.13, QED 0.64
Compound (SMILES): CC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(N2CCC(C)(O)CC2)n1
InChIKey: RSNHEUZILBTQNR-HSZRJFAPSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 422.53, ALogP 3.42, HBA 8, HBD 2, PSA 114.19, QED 0.64
Compound (SMILES): c1cc(-c2ccc(Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)on1
InChIKey: HBMHAKLSXFYMKT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 405.51, ALogP 4.25, HBA 8, HBD 1, PSA 83.21, QED 0.67
Compound (SMILES): CCc1ccc(Nc2nc3cc(NC(=O)c4ccccc4)ccc3o2)cc1
InChIKey: DZOLSFQHNWSXLW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human K562 cells assessed as reduction in STAT3 phosphorylation
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 357.41, ALogP 5.39, HBA 4, HBD 2, PSA 67.16, QED 0.5
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccccc4F)C3)c(N)c2c1C
InChIKey: KWNMSJMYEUNEDC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 371.44, ALogP 2.65, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): C[C@@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccc(C(F)(F)F)cc3)cc2NC1=O
InChIKey: ATQIRVQUQOHTPF-INIZCTEOSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 556.54, ALogP 4.79, HBA 6, HBD 3, PSA 109, QED 0.37
Compound (SMILES): C[C@H](Nc1ccc(-c2ccnn2C)nc1)C(=O)Nc1ccc(-c2ccccc2)cn1
InChIKey: XZJWCJMLDPTODI-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.47, ALogP 3.98, HBA 6, HBD 2, PSA 84.73, QED 0.51
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(/C=C/c3cccc(C(F)(F)F)c3)n2n1
InChIKey: GWGKDCYRVAQDDJ-LFAOLKIESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.38, ALogP 4.1, HBA 5, HBD 2, PSA 62.45, QED 0.68
Compound (SMILES): COc1cc2ncnc(Nc3cc(-c4ccccc4)[nH]n3)c2cc1OC
InChIKey: FSKWVQYXXLTRRM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse GST-fused CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 347.38, ALogP 3.78, HBA 6, HBD 2, PSA 84.95, QED 0.57
Compound (SMILES): COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccc(Br)c4)c3F)cc12
InChIKey: PJGQKTLXZJMPIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 519.33, ALogP 4.21, HBA 5, HBD 2, PSA 96.97, QED 0.39
Compound (SMILES): Cc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)C4CC4)c3)ccc12
InChIKey: MNJJOJYVEFHKIU-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at recombinant human beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cyclic AMP after 30 mins
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 430.53, ALogP 2.48, HBA 6, HBD 4, PSA 116.34, QED 0.37
Compound (SMILES): COc1cc(C(C)(C)N)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: DNEAWOPYODVHIL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 504.06, ALogP 5.31, HBA 8, HBD 3, PSA 119.23, QED 0.38
Compound (SMILES): Cc1ccccc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO
InChIKey: DEKQOMXTDGUZBC-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.23, ALogP 4.25, HBA 3, HBD 3, PSA 78.43, QED 0.29
Compound (SMILES): N#CCCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1
InChIKey: VHOJEJGUKKKSAE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 412.46, ALogP 3.36, HBA 9, HBD 1, PSA 132.33, QED 0.51
Compound (SMILES): Cc1ccc(OC2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)cn1
InChIKey: FSBYYJXFKPTSOH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 362.41, ALogP 4, HBA 5, HBD 0, PSA 62.04, QED 0.7
Compound (SMILES): CCCCc1cc(OC2CCN(CCCS(=O)(=O)CCC)CC2)c2ncccc2c1.Cl.Cl
InChIKey: WQGQTCMTIBCWSC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced intracellular calcium mobilization at 100 nM pretreated for 30 mins followed by histamine addition measured for 1 min by Fluo-4-AM dye based FLIPR method
Measurement: Kd = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 432.63, ALogP 4.64, HBA 5, HBD 0, PSA 59.5, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: QNHSHUGRSXZXIY-PNLFABGASA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1895.36
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: MNBMGGOYYGHLTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 417.54, ALogP 1.27, HBA 5, HBD 3, PSA 107.77, QED 0.63
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1cccnn1)c1cccc(-c2ncccc2C(F)(F)F)c1
InChIKey: HZTAEIFNSFFSPA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress automated electrophysiology method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 488.39, ALogP 6.5, HBA 4, HBD 1, PSA 67.77, QED 0.33
Compound (SMILES): OCCN1CCN(c2cc(Nc3nccc4nc(-c5c(Cl)cccc5Cl)[nH]c34)ncn2)CC1
InChIKey: IKHRHWQMXKSPKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 485.38, ALogP 3.58, HBA 8, HBD 3, PSA 106.09, QED 0.38
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCNCC2)C1
InChIKey: LHZXBZYVTILAIU-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 509.61, ALogP 4.13, HBA 7, HBD 1, PSA 71.22, QED 0.57
Compound (SMILES): CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]24)C=C3[C@@H](O)[C@@H]1O
InChIKey: KSGZCKSNTAJOJS-DZBMUNJRSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/CCNC (unknown origin) using RBER-IRStide as substrate in presence of [gamma33P]ATP by radiometric method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 472.63, ALogP 4.35, HBA 5, HBD 2, PSA 65.82, QED 0.68
Compound (SMILES): COc1cc(-c2cccc(Cl)c2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: CLDQISWQQGUYBE-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 incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 509.95, ALogP 6.16, HBA 6, HBD 1, PSA 94.32, QED 0.29
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2)CC[C@]314
InChIKey: TYARCINDRAOWII-TVOCXUCUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes by micro-beta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 576.67, ALogP 3.37, HBA 7, HBD 1, PSA 109.52, QED 0.45
Compound (SMILES): Brc1ccc(-c2c3nc(c(-c4ccc(-c5ccncc5)cc4)c4ccc([nH]4)c(-c4ccc(Br)cc4)c4nc(c(-c5ccc(-c6ccncc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIKey: WGQMAZSRNFCNTD-QRBRRFLASA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of recombinant human topoisomerase-1 expressed in baculovirus infected sf9 cells using supercoiled pBS SK(+) DNA as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 926.72, ALogP 14.97, HBA 4, HBD 2, PSA 83.14, QED 0.17
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2ccncc2)CC1
InChIKey: DDELOKUYHSHIGI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) expressed in HEK293 cells co-expressing TCF/LEF luciferase plasmid assessed as reduction in wnt3a ligand-induced Wnt-dependent increase in beta-catenin preincubated for 1 hr followed by wnt3a ligand stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 451.49, ALogP 2.77, HBA 9, HBD 1, PSA 104.44, QED 0.44
Compound (SMILES): CCOc1cc(CN2CC3(CC(c4cccc(C(=O)O)c4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: LALHPTBFCUHHPX-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 504.56, ALogP 5.37, HBA 6, HBD 1, PSA 80.59, QED 0.42
Compound (SMILES): Nc1nc(-c2ccccc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: GLVSANJTKKFAMP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 303.33, ALogP 2.13, HBA 6, HBD 1, PSA 78.21, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N1CC(CCN(C)C)C1
InChIKey: SDOHWHFANSPDAN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 251.1 nM (pChEMBL 6.599999904632568)
Descriptors: MW 551.7, ALogP 5.31, HBA 8, HBD 2, PSA 87.55, QED 0.26
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2SC(F)(F)F)c2ccccc12
InChIKey: FBTWCNCWYIECDF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.43, ALogP 6.05, HBA 3, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCc6c(sc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: OEPMETRTTHUBSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in goat F(ab')2anti-mouse IgM-stimulated Balb/c mouse splenocyte B cells assessed as suppression of BCR-mediated CD86 induction preincubated for 60 mins followed by cell stimulation measured after 24 hrs by 7AAD staining-based FACS analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 624.81, ALogP 4.82, HBA 9, HBD 2, PSA 93.94, QED 0.32
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(NC4CCOCC4)n3)cc21
InChIKey: WOLGBBFUAJJEOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated RSK levels
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 313.36, ALogP 1.35, HBA 5, HBD 3, PSA 91.93, QED 0.8
Compound (SMILES): Nc1ncnn2c(-c3cccc(N4CCOCC4=O)c3)cc(Cl)c12
InChIKey: NYDXFIYKDTZNFF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 343.77, ALogP 2, HBA 6, HBD 1, PSA 85.75, QED 0.77
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC(c1ccccc1)c1ccccc1
InChIKey: QOVUJXDGZUQNAV-QHCPKHFHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 in human U87MG cells assessed as reduction in MDM2 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 403.48, ALogP 3.81, HBA 4, HBD 2, PSA 75.63, QED 0.56
Compound (SMILES): CC[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: KHWXHEPHEFIUGO-JTQLQIEISA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 464.29, ALogP 3.07, HBA 9, HBD 4, PSA 153.42, QED 0.35
Compound (SMILES): CN(C)C(=O)c1cccc(-c2ncccc2CC(c2ccnc(N)n2)c2cccnc2F)c1
InChIKey: UEIZNZXTHCTNBI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-MK499 from human ERG IKr channel expressed in HEK293 cell membranes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.5, ALogP 3.73, HBA 6, HBD 1, PSA 97.89, QED 0.46
Compound (SMILES): Cc1ccc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2F)c(C)n1
InChIKey: OEKFGMCDKMFNCE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 456.44, ALogP 6.31, HBA 5, HBD 0, PSA 52.31, QED 0.33
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cn(Cc3ccccc3)nn2)COc2ccccc21
InChIKey: NLYLKUVVWLYFQA-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 377.4, ALogP 1.48, HBA 6, HBD 1, PSA 89.35, QED 0.74
Compound (SMILES): Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2cccc(NCc3ccc(C#N)cc3)c2)n2cncc2c1=O
InChIKey: ISFFRYFPNKRDSE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (333 to 460 residues) (unknown origin) using histone H4 peptide as substrate preincubated for 15 mins followed by addition of substrate measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 525.59, ALogP 4.38, HBA 9, HBD 1, PSA 118.49, QED 0.33
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1cnc2[nH]cc(-c3ccc(O)cc3)c2c1
InChIKey: BUDHBLBYISRDCR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) using woodtide as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 345.36, ALogP 3.89, HBA 4, HBD 4, PSA 98.24, QED 0.42
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccccc3)noc2C(F)(F)F)c(F)c1
InChIKey: VLMVZCMWQUZFFA-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-K1 cells assessed as increase in intracellular calcium flux by DiscoveRx PathHunter beta-arrestin assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 427.33, ALogP 5.23, HBA 4, HBD 1, PSA 72.56, QED 0.52
Compound (SMILES): COc1nn(-c2ccccn2)c2cc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3)cc(F)c12
InChIKey: NDAGWIYJGKXHOZ-SJORKVTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.41, ALogP 4.42, HBA 5, HBD 1, PSA 77.24, QED 0.53
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCN2CCCC2)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: IDPVANAVAHLPSG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human Tdp2 assessed as decrease in alpha 32P-cordycepin-3'-labeled DNA breaks after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 434.45, ALogP 3.01, HBA 8, HBD 0, PSA 107.57, QED 0.34
Compound (SMILES): CC(=O)NC(c1ccccc1-c1cc(Cl)cc(Cl)c1)C(c1cccnc1)c1cccnc1
InChIKey: TVDJMAYYMLDQCZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-MK499 from human ERG IKr channel expressed in HEK293 cell membranes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.38, ALogP 6.46, HBA 3, HBD 1, PSA 54.88, QED 0.36
Compound (SMILES): CC(C)C[C@H](N)Cc1nc(-c2ccc(Cl)cc2)no1
InChIKey: AUOBIBBRTBVGBO-LBPRGKRZSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 50% inactivated recombinant human Nav1.5 expressed in HEK293 cells at holding potential of -150 mV by PatchXpress automated electrophysiology method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 279.77, ALogP 3.31, HBA 4, HBD 1, PSA 64.94, QED 0.91
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: INIOOWZLISZDKY-FENAGRMBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet and YPet measured every 2 mins for 3 hrs by FRET assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 2340.88
Compound (SMILES): NC(=O)Nc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: JHYPOEYZLGFXQR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.33, ALogP 2.73, HBA 4, HBD 3, PSA 92.93, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc(OC(F)(F)F)cc1)c1ccc[nH]1
InChIKey: CHYAUPBLEZOXEA-VMPITWQZSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 281.23, ALogP 3.81, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OC(c3ccccc3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+]
InChIKey: GDYGLIWMPJHMDR-BTUPATHXSA-K
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal His-tagged ST6Gal-1 (44 to 406 residues) using CMP-Neu5Ac as substrate after 20 mins by UV/RP-HPLC method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 493.3, ALogP -0.55, HBA 11, HBD 6, PSA 223.89, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)(C)C)c2)cc1-c1cc(N2CCOCC2)ncn1
InChIKey: MVCIEOOXCBYSMB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition CRAF in human Calu6 cells assessed as decrease in MEK phosphorylation after 2 hrs by HTRF method
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.55, ALogP 4.84, HBA 5, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O
InChIKey: ZDDHQRSTXHPGEX-POAYWABDSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 848.08, ALogP 4.01, HBA 8, HBD 4, PSA 169.91, QED 0.18
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC4CCCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: HGEKDQFTYWIBAQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 506.04, ALogP 6.88, HBA 4, HBD 0, PSA 48, QED 0.33
Compound (SMILES): CSCC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: YANCLSUNTOXRLT-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.54, ALogP 4.25, HBA 4, HBD 1, PSA 69.97, QED 0.63
Compound (SMILES): N[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
InChIKey: DPPIOMVVZPSRDW-LADGPHEKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.69, ALogP 3.77, HBA 6, HBD 3, PSA 117.94, QED 0.33
Compound (SMILES): C=CCN(c1ccc(OC)c(OC)c1)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1
InChIKey: BILPIGWTPHZTBL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 511.57, ALogP 6.92, HBA 6, HBD 0, PSA 39.52, QED 0.17
Compound (SMILES): O=C1/C(=C/c2cccc(F)c2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: JTLUOQLFUGTSII-OTTQQLOBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 8.37 nM (pChEMBL 8.079999923706055)
Descriptors: MW 447.51, ALogP 3.36, HBA 5, HBD 2, PSA 70, QED 0.71
Compound (SMILES): CC(C)=CCCP(=O)(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIKey: HSNPSNZQLQXZIT-UHFFFAOYSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human Vgamma9Vdelta2 T cells assessed as induction of T effector cells mediated K562 cell lysis preincubated with K562 cells for 2 hrs followed by T effector cell addition measured after 4 hrs
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 584.58, ALogP 6.46, HBA 11, HBD 0, PSA 140.73, QED 0.07
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CC4CCN(C(C)C)CC4)c3)c(=O)n12
InChIKey: ZKFIKPGKTPMGJP-FQEVSTJZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 541.73, ALogP 5.42, HBA 9, HBD 2, PSA 112.34, QED 0.32
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)NC3CCN(CC4CC4)CC3)nc12
InChIKey: PLBKTCONLKDBNJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 341.42, ALogP 1.27, HBA 4, HBD 3, PSA 104.11, QED 0.76
Compound (SMILES): COc1cccc(-c2nc3ccccc3c(C(=O)N[C@@H](C)c3ccccc3)c2CN2CCC(N3CCCCC3)CC2)c1
InChIKey: VOJGPFFCYKHEPG-SANMLTNESA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 562.76, ALogP 6.85, HBA 5, HBD 1, PSA 57.7, QED 0.25
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(-c2ccccc2Cl)no1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: WVARWRXWGWJNRJ-LDVROUIZSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 609.06, ALogP 4.55, HBA 6, HBD 4, PSA 161.54, QED 0.15
Compound (SMILES): COC(=O)CC1c2ccccc2N=C(N(C)CCCCCN)N1c1ccc(-c2ccccc2)cc1
InChIKey: PSGCVUJGUZXNSS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 470.62, ALogP 5.53, HBA 6, HBD 1, PSA 71.16, QED 0.33
Compound (SMILES): N/C(CC(O)c1cc2c(F)cc(F)cc2c2cc(C(F)(F)F)ccc12)=N\N=C\c1ccc(F)cc1
InChIKey: AVTWNFHOQOTZCL-RVDKCFQWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 489.42, ALogP 6.24, HBA 3, HBD 2, PSA 70.97, QED 0.11
Compound (SMILES): Cn1cc(-c2c(F)cncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)cn1
InChIKey: WSCCAHKPFOILSF-QPJJXVBHSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW480 cells assessed as reduction in IFN-gamma induced STAT1 phosphorylation at Ser727 residues preincubated for 2 hrs followed by IFN-gamma addition measured after 1 hr by In-cell western assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 421.48, ALogP 3.11, HBA 6, HBD 1, PSA 72.28, QED 0.62