lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2nc(N)nc(Cc3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: KKTKUBOTCWEJGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 353.26, ALogP 2.1, HBA 6, HBD 1, PSA 71.17, QED 0.91
Compound (SMILES): CC(C)C[C@H]1C[C@@H](Nc2cnn(C)c(=O)c2Cl)CN(C)C1
InChIKey: PYCNZAAZGQDRJG-NWDGAFQWSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: PCAF AlphaLisa Binding Assay: His/Flag epitope tagged PCAF719-832 bromodomain was cloned, expressed and purified to homogeneity in-house. PCAF bromodomain binding and inhibition of the compounds disclosed herein was assessed by monitoring the engagement of biotinylated small molecule ligand (known to bind to the PCAF bromodomain) with the target using the AlphaLisa technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate PCAF bromodomain (225 nM final) was combined with the biotinylated small molecule ligand (6 nM final) in 50 mM HEPES (pH 7.5), 75 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 0.2% DMSO) or compound dilution series in DMSO. After 15 minute incubation at room temperature AlphaLisa streptavidin acceptor beads and AlphaLisa nickel chelate donor beads were added to a final concentration of 12.5 μg/mL each. After 90 minutes of equilibration plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 312.85, ALogP 2.21, HBA 5, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(Cl)ccc1OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: NITIIAUEMUPGMA-AHWVRZQESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome beta 5 subunit in human U266 cells using Suc-LLVY-aminoluciferin as substrate after 1 hr by Proteosome-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.03, ALogP 4.99, HBA 4, HBD 2, PSA 84.5, QED 0.34
Compound (SMILES): CC(C)(C)CCOc1cccc2occ(CN(CCO)C(=O)Nc3ccccc3)c(=O)c12
InChIKey: RCXBWQAKZRKJTO-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.52, ALogP 4.63, HBA 5, HBD 2, PSA 92.01, QED 0.53
Compound (SMILES): Cl.NCC1OB(O)c2c(OCc3ccccc3)ccc(Br)c21
InChIKey: ZNRGVRFFHOBGLN-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 348.01
Compound (SMILES): Cc1cc(C2CN(C(=O)c3ccc4ccccc4c3)CC(F)(F)C2)n2ncnc2n1
InChIKey: UPRBEZUZBRFEOC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by IMAP assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 407.42, ALogP 3.85, HBA 5, HBD 0, PSA 63.39, QED 0.51
Compound (SMILES): COc1cccc(Nc2cc(-c3cccc(-c4cccc(C(=O)NCCN(C)C)c4)c3)nc3c2C(=O)NCC3)c1
InChIKey: TUJRLHLOOYKAKH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 535.65, ALogP 4.75, HBA 6, HBD 3, PSA 95.59, QED 0.29
Compound (SMILES): CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)c(Cl)c2)CC1
InChIKey: XYZKHUPDHJJHJN-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 413.99, ALogP 5.95, HBA 2, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CNCCO)cc2)c1
InChIKey: YBBIVPIUIQVWRS-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in S1P formation using sphingosine as substrate after 1 hr by FITC-based caliper assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 425.55, ALogP 3.63, HBA 5, HBD 2, PSA 75.63, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccc3c(C)c(Cl)c(=O)oc3c2)cc1
InChIKey: PQJDFMZZGYKNAE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 380.81, ALogP 3.53, HBA 6, HBD 0, PSA 82.81, QED 0.51
Compound (SMILES): COC(=O)[C@@H]1C[C@H](CC(C)C)N(C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccc(F)cc12
InChIKey: LMJOEHZZPARHDF-WVMBUTMQSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.47, ALogP 3.72, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): O=C1OC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CC1Cc1ccc(F)cc1
InChIKey: OPQZYSWQCOAEAX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 524.52, ALogP 5.93, HBA 5, HBD 1, PSA 71.11, QED 0.26
Compound (SMILES): N#Cc1ccc(-c2csc(N3C(=O)c4ccccc4C3=O)n2)cc1
InChIKey: DSGFCOABPWEAKE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR T877A mutant in human LNCAP cells assessed as inhibition of DHT-induced proliferation after 48 hrs by MTT assay
Measurement: IC50 = 10960 nM (pChEMBL 4.960000038146973)
Descriptors: MW 331.36, ALogP 3.48, HBA 5, HBD 0, PSA 74.06, QED 0.67
Compound (SMILES): Cc1cn(-c2cccc3ccccc23)cc1C(=O)N1CCC(CO)CC1
InChIKey: OMVGYHOHWPHOAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 348.45, ALogP 3.78, HBA 3, HBD 1, PSA 45.47, QED 0.78
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccc(Cl)cc3F)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: PHSVYUSBYGMFRL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 466.94, ALogP 4.86, HBA 5, HBD 0, PSA 58.56, QED 0.55
Compound (SMILES): Cn1c(=O)ccc2cc(NS(=O)(=O)c3cccc(C#N)c3)ccc21
InChIKey: COVNONZQYCHIJS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (556 to 688 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 339.38, ALogP 2.21, HBA 5, HBD 1, PSA 91.96, QED 0.79
Compound (SMILES): CC(C)CNc1nc(NCc2cccnc2)c2sc(-c3ccccc3)cc2n1
InChIKey: URPRPVSDXFXRTH-UHFFFAOYSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in intracellular cGMP accumulation after 30 mins in presence of 1-methyl-3-isobutylxanthine by radioimmunoassay
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 389.53, ALogP 5.43, HBA 6, HBD 2, PSA 62.73, QED 0.44
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CCC(F)(F)F)C1
InChIKey: VUOSLPBNXHPSJG-AOOOYVTPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 377.39, ALogP 1.8, HBA 5, HBD 2, PSA 90.98, QED 0.8
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccccc1OC
InChIKey: MNLAHKCCZVXUGX-XDJHFCHBSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 72800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 450.56, ALogP 4.63, HBA 6, HBD 1, PSA 59.39, QED 0.48
Compound (SMILES): Cc1ccc(-n2nnc(-c3nnc(-c4ccccc4C)o3)c2C)cc1
InChIKey: MOXXTZMODWTRGG-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 331.38, ALogP 3.91, HBA 6, HBD 0, PSA 69.63, QED 0.57
Compound (SMILES): COc1ccc(-c2nnc(-n3c(-c4ccccc4)nc4cc(Cl)ccc4c3=O)s2)cc1
InChIKey: IEKNZXAZPJJHMT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M mutant (668 to 1210 residues) expressed in baculovirus expression system preincubated for 5 mins with substrate followed by ATP addition measued after 30 mins by HTRF method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 446.92, ALogP 5.23, HBA 7, HBD 0, PSA 69.9, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: BBDRZDOHJWSVTN-GVLRDWILSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 971.26, ALogP -0.18, HBA 11, HBD 14, PSA 370.59, QED 0.03
Compound (SMILES): O=CN(O)C(CCc1cccnc1)CS(=O)(=O)N1CCC(Oc2ccc(Cl)cn2)CC1
InChIKey: QKKJQNKDILCHFW-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 468.96, ALogP 2.15, HBA 7, HBD 1, PSA 112.93, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CCN(c5cccc(C(F)(F)F)c5)C4=O)c3)nc2n(CCC)c1=O
InChIKey: RTNWGQIOOMDGCA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 543.55, ALogP 3.64, HBA 8, HBD 1, PSA 110.81, QED 0.36
Compound (SMILES): CCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Br)ccc2n(CC)c1=O
InChIKey: SYUGFUGELINXSH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 452.35, ALogP 3.61, HBA 5, HBD 3, PSA 100.43, QED 0.42
Compound (SMILES): Cn1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21
InChIKey: IRTQBCRDCGFMII-IBGZPJMESA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human complement factor D catalytic domain (G24 to A253 residues) expressed in expressed in Escherichia coli(Rosetta) using Z-Lys-thiobenzylester as substrate preincubated for 1 hr followed by substrate addition by 2,4-dinitrobenzenesulfonyl-2,7-desmethyl-fluorecein probe based spectrofluorimetric assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.43, ALogP 4.71, HBA 4, HBD 2, PSA 75.6, QED 0.61
Compound (SMILES): COc1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(CC(C)C)c(=O)[nH]c3=O)N2)c1
InChIKey: WUSQUKNNIKUUSM-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in TREx293 cells co-expressing cAMP sensitive luciferase assessed as inhibition of GLP1 (7 to 36 residues) amide-induced cAMP accumulation after 90 mins by GloSensor cAMP assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 464.37, ALogP 3.39, HBA 6, HBD 2, PSA 88.48, QED 0.68
Compound (SMILES): Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4OC(F)(F)F)CC3)cccc2n1
InChIKey: MVIANIALSLSADR-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 447.46, ALogP 3.98, HBA 7, HBD 2, PSA 99.52, QED 0.59
Compound (SMILES): Cc1cc(=O)n(-c2ccc(Cl)cc2Cl)nc1C(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1
InChIKey: HIHRRZMJJHACOC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 56.25 nM (pChEMBL 7.25)
Descriptors: MW 506.35, ALogP 5.77, HBA 6, HBD 2, PSA 101.9, QED 0.32
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1
InChIKey: KLUDLGFSALZPCS-NDEPHWFRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 541.65, ALogP 4.42, HBA 5, HBD 5, PSA 138.34, QED 0.13
Compound (SMILES): COc1ccc(OCC2c3ccc(N(C)C(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: KAMIAEQTOQDAMU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B 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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 479.02, ALogP 6.01, HBA 4, HBD 0, PSA 42.01, QED 0.42
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: UFNWIBYSOUCSGW-CNXVDZONSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1027.37
Compound (SMILES): COc1ccc2[nH]cc(CC3C(=O)Nc4ccc(F)cc43)c2c1
InChIKey: NICLFKNHKBWEEV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.33, ALogP 3.59, HBA 2, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: KSRUPTRACAQHLQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 448.32, ALogP 5.46, HBA 4, HBD 3, PSA 78.94, QED 0.38
Compound (SMILES): NC(=O)c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4ncc(Br)c4n3)cc2)cc1
InChIKey: BNCZSQHEMDOHNQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 499.37, ALogP 4.93, HBA 6, HBD 2, PSA 98.2, QED 0.35
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)o1
InChIKey: GSUNXGUAGUHCBD-TWLCBMPQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 572.42, ALogP 5.71, HBA 5, HBD 4, PSA 120.67, QED 0.32
Compound (SMILES): COc1ccc(CCC2=NN(CCCCN)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3ccccc32)cc1.Cl
InChIKey: SYCNASBLVBRVFX-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 532.69, ALogP 6.88, HBA 4, HBD 1, PSA 71.16, QED 0.21
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(F)c(F)c(F)c(F)c4F)oc23)[C@H](O)C1
InChIKey: DGSZFJJTBGMXJM-FLPPUKGPSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP by filter binding assay
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 483.39, ALogP 3.85, HBA 6, HBD 3, PSA 94.14, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](Sc1ccccc1Cl)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: HTPXUWBJUVMNEY-NJHHIVBJSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 3097.4 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1209.82
Compound (SMILES): CN1CCN(Cc2cn(Cc3ccccc3Br)c3ccccc23)CC1
InChIKey: SJAFWTKWHYKUSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 398.35, ALogP 4.2, HBA 3, HBD 0, PSA 11.41, QED 0.65
Compound (SMILES): [O-][S+](Cc1nc(C(F)(F)F)no1)C(c1ccccc1)c1ccccc1
InChIKey: JGLPDUKBODWHIN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-dopamine at human DAT expressed in HEK293 cells preincubated for 5 mins followed by [3H]-dopamine addition measured after 1 min by liquid scintillation counting
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 366.36, ALogP 4.13, HBA 4, HBD 0, PSA 61.98, QED 0.64
Compound (SMILES): COc1cccc(-c2c(O)cc3c(c2O)C(=O)c2c(O)cc(C)cc2C3=O)c1
InChIKey: CTFWEVUXMQBFHR-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 376.36, ALogP 3.56, HBA 6, HBD 3, PSA 104.06, QED 0.49
Compound (SMILES): CCc1ccc(CCc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: FLJRHEYBNXZPJZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 293.37, ALogP 2.54, HBA 5, HBD 2, PSA 90.71, QED 0.77
Compound (SMILES): CCCCNc1nc(N)nc(C)c1C#C[Si](C)(C)C
InChIKey: DAOGBLUHRAYKAP-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 276.46
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)C4CC4)ccc3C)cc1CC2
InChIKey: OVXKUCHSSUSBPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 161.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 453.54, ALogP 4.78, HBA 4, HBD 3, PSA 87.3, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc2ccccc2c1)c1ccc2c(c1)OCCCO2
InChIKey: SQNQSORZJJIXAG-HYARGMPZSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 346.39, ALogP 3.77, HBA 4, HBD 1, PSA 59.92, QED 0.58
Compound (SMILES): CCCCC(NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: XASQAPWMPXCQQV-GUCKNADISA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 478.55, ALogP -0.74, HBA 7, HBD 6, PSA 187.92, QED 0.18
Compound (SMILES): Cc1nn2c(-c3c(C(=O)O)nn(C)c3-c3ccc(C(F)(F)F)c(C)c3)nc(C)c2c(=O)[nH]1
InChIKey: CXRKTVIUTWDWGM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 446.39, ALogP 3.13, HBA 7, HBD 2, PSA 118.17, QED 0.5
Compound (SMILES): CCC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12
InChIKey: NOLFQBKTECYKHP-IUODEOHRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in presence of ATP measured after 60 mins by DELFIA method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 357.41, ALogP 2.03, HBA 5, HBD 2, PSA 103.54, QED 0.79
Compound (SMILES): Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)c2)cn1
InChIKey: KADWYJUBGMHRCN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.54, ALogP 2.8, HBA 7, HBD 3, PSA 118.95, QED 0.57
Compound (SMILES): Cc1nc(COc2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc(C#N)cc2)no1
InChIKey: BINMIFARNCTJDS-OAHLLOKOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 407.43, ALogP 1.58, HBA 9, HBD 1, PSA 136.09, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3c(Cl)cccc3c2=O)c1
InChIKey: LRUDOCFWLJYLRG-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 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 367.84, ALogP 1.98, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): N=C1C(c2ccccc2)=Nc2ccccc21
InChIKey: ZQMAICYNJSHFAG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 206.25, ALogP 3.19, HBA 2, HBD 1, PSA 36.21, QED 0.74
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: GZAPESRDDBKQIW-NRVYVHGTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 869, ALogP -1.47, HBA 9, HBD 10, PSA 306.9, QED 0.06
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2=O
InChIKey: QZEQIKIXOMIHER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 422.55, ALogP 3.11, HBA 7, HBD 0, PSA 58.44, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)c(C)c1I
InChIKey: GTYHYVAIQBXHOV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type KIT (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 555.7 nM (pChEMBL 6.25)
Descriptors: MW 531.36, ALogP 4.93, HBA 3, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: QZMGFYDYFPSJPI-JEQQIZSISA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 490.6, ALogP 3.39, HBA 6, HBD 1, PSA 75.38, QED 0.63
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCCN(C)C)c(C)c1
InChIKey: PVNDGPVAGMGTLC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 383.58, ALogP 5.84, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: LZYBXMVVYNUQIT-WNHURHGCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate pretreated for 15 mins prior to test by spectrophotometric method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 582.66, ALogP -0.73, HBA 10, HBD 7, PSA 201.7, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc([N+](=O)[O-])cc43)S2)cc1
InChIKey: JIEXAWZNKMHLBP-NXVVXOECSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 264.9 nM (pChEMBL 6.579999923706055)
Descriptors: MW 473.49, ALogP 1.37, HBA 8, HBD 3, PSA 173.86, QED 0.33
Compound (SMILES): Cc1nc2c3cn[nH]c3[nH]c(=O)n2n1
InChIKey: JJVHAAUAEVMEAK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 190.17, ALogP -0.4, HBA 5, HBD 2, PSA 91.73, QED 0.5
Compound (SMILES): COc1c(C)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl
InChIKey: YVYVHDARDZKFHG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 394.83, ALogP 5.6, HBA 4, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): Nc1nc(NCc2nccs2)c2c(ccn2Cc2ccccn2)n1
InChIKey: AKHGZLMQNUBVHC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 337.41, ALogP 2.53, HBA 8, HBD 2, PSA 94.54, QED 0.58
Compound (SMILES): CN1c2ccccc2C(c2ccc(NC(=O)C(F)(F)F)cc2)c2ccccc21
InChIKey: QDKKUFDAVYHWRB-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 382.39, ALogP 5.45, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccnc4n3)cc2)cc1
InChIKey: DKZPTDGOVHBSJY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 483.53, ALogP 4.13, HBA 7, HBD 3, PSA 121.37, QED 0.39
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3ccccc3Cl)cc3cnc(NCCCCN(CC)CC)nc32)cc1
InChIKey: HTCPNTMZIFPYSY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 573.14, ALogP 6.01, HBA 7, HBD 2, PSA 92.15, QED 0.14
Compound (SMILES): Cc1ccn2ccnc2c1N1CCCN(CC2CCN(C(=O)[C@@H]3C[C@@H]4CC[C@H]3O4)CC2)CC1
InChIKey: QSEJKZDQJMVJPH-YTFSRNRJSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.62, ALogP 2.96, HBA 6, HBD 0, PSA 53.32, QED 0.72
Compound (SMILES): C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Cl)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: IZLFWDRMGMPZOG-UOXRKKOCSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by cinnamaldehyde induction by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 575.95, ALogP 4.16, HBA 6, HBD 1, PSA 105.15, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccc(OC)cc4OC)ccc2C)C3)ccc1C
InChIKey: XKOYCEGZPZOCNQ-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 607.67, ALogP 5.81, HBA 8, HBD 3, PSA 138.02, QED 0.2
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCn6c(CCC(=O)O)cc7ccccc76)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: XTGSCVQRUKUOKY-GPRIGREASA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) assessed as reduction in peptidyl-prolyl isomerase activity incubated for 30 mins using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide substrate by protease coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 727, ALogP 8.69, HBA 6, HBD 2, PSA 114.7, QED 0.26
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)N1CCN(C)CC1
InChIKey: OWRDGTKGYSKGGD-RSXGOPAZSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 452.62, ALogP 3.36, HBA 4, HBD 0, PSA 30.03, QED 0.7
Compound (SMILES): O=c1cc(OCC2COc3ncccc3O2)cc2n1CCc1cc(-c3ccc4[nH]ncc4c3)ccc1-2
InChIKey: NRVFSQVPPOHSLC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at GPR84 (unknown origin) expressed in cell membranes after 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.51, ALogP 4.23, HBA 7, HBD 1, PSA 91.26, QED 0.42
Compound (SMILES): O=C(NCCO)c1cnn2c(O)cc(-c3ccccc3)nc12
InChIKey: PKCQPXUFOPVMKX-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS (2 to 522 residues) expressed in Sf9 insect cells assessed as reduction in cGAMP level using ISD DNA as substrate in presence of ATP and GTP after 30 mins by mass spectrometric analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 298.3, ALogP 0.82, HBA 6, HBD 3, PSA 99.75, QED 0.66
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)CC(NCc1cccs1)CC3
InChIKey: LNGCJQYAMRRNQJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 458.61, ALogP 4.76, HBA 7, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): CS/C(N)=N\C(=N/S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: FTGCSCGERPAADR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 580.06, ALogP 5.58, HBA 4, HBD 1, PSA 100.48, QED 0.32
Compound (SMILES): CC1CCCC(C)N1C(=O)N(C)Cc1cc(F)cc(F)c1F
InChIKey: XOQAOYATPLWFQM-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 1526 nM (pChEMBL 5.820000171661377)
Descriptors: MW 314.35, ALogP 3.92, HBA 1, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CC1(c2ccc(/C=C/c3cnc[nH]3)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1
InChIKey: UQIDNBSEVKFIRB-RUDMXATFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 425.51, ALogP 5.75, HBA 3, HBD 2, PSA 52.15, QED 0.44
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(CCCBr)n2)cc1
InChIKey: DGLUXCRXGXTWME-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human N-terminal His6-SUMO-tagged SIRT2 catalytic domain (43 to 356 residues) deacetylase activity expressed in Escherichia coli using alpha-tubulin-acetylLys40 peptide as substrate after 45 mins in presence of NAD+ by pNCA/GDH-based microplate spectrophotometric analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 335.12, ALogP 4.08, HBA 3, HBD 0, PSA 38.92, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: UUHBORGJBOZMRT-KMSCUOMXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 844.76, ALogP 2.41, HBA 6, HBD 7, PSA 212.6, QED 0.04
Compound (SMILES): O=C1NCCc2nc(-c3ccc(F)c(F)c3)cc(Nc3cccc4ncccc34)c21
InChIKey: JJEPFUGVOBPADY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 402.4, ALogP 4.6, HBA 4, HBD 2, PSA 66.91, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: DTSQZRACMCUTMR-OWPINPDTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1472.72
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2conc2-c2ccc(Cl)cc2)c1C
InChIKey: IBROXCQUISJQJU-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 385.85, ALogP 5.21, HBA 4, HBD 1, PSA 72.56, QED 0.6
Compound (SMILES): CC(C)(CCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: FMZHGKSOZMYBLL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 405.9, ALogP 4.58, HBA 4, HBD 1, PSA 76.37, QED 0.65
Compound (SMILES): O=C(COc1ccc2cc(C(=O)Nc3cccc(F)c3)ccc2c1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: UUTGYJCWPZTTIW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from STAT5A SH2 domain (unknown origin) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 620.42, ALogP 3.87, HBA 7, HBD 6, PSA 200.95, QED 0.13
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC2CC2)[C@@H](O)[C@H]1O
InChIKey: TXEVEOUTGGOOQY-NENBDWHOSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of EHMT2 (unknown origin) preincubated for 15 mins followed by SAM and biotinylated H3K9 peptide addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 67200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 334.38, ALogP -0.45, HBA 9, HBD 4, PSA 145.33, QED 0.57
Compound (SMILES): CNC(=O)N1N=C(c2ccc(N3CC4(CCS4(=O)=O)C3)cc2)c2cc(-n3nc(C)cc3C)ccc2C[C@@H]1C
InChIKey: XDYFWMUKOAGSNH-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (67 to 152 residues) expressed in Escherichia coli preincubated for 10 mins followed by acetylated histone H4 addition after overnight by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 532.67, ALogP 3.2, HBA 7, HBD 1, PSA 99.9, QED 0.56
Compound (SMILES): COc1ccc(OCCCn2c(C(N)=O)cc3ccc(OCC(=O)O)cc32)cc1
InChIKey: UBMFQQZRJUNWES-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 398.42, ALogP 2.68, HBA 6, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=S)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)cc2n1
InChIKey: FCKYDHPGSUSJSH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.46, ALogP 6.73, HBA 4, HBD 3, PSA 75.86, QED 0.21
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(OC)c4)c3)nc2n(CCC)c1=O
InChIKey: DDFDJFWYCHFQOC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 446.51, ALogP 2.63, HBA 8, HBD 1, PSA 99.73, QED 0.44
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: JNOPCQSOHNYICW-OKILXGFUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 356.45, ALogP 2.65, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): CN(C/C=C/c1cccc(F)c1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: CBYIPQAEHWINTL-ZIKNSQGESA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 141.6 nM (pChEMBL 6.849999904632568)
Descriptors: MW 311.4, ALogP 4.3, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COc1ccc(CNC(=O)c2cnn3cc(C)cnc23)cc1
InChIKey: DEADENQZZCEXQI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition after 60 mins by scintillation proximity assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 296.33, ALogP 1.98, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): COc1cc(-c2ccc3c(c2)nc(CCc2ccccc2)n3CCN2CCOCC2)cccc1=O
InChIKey: ZSTNBLSPAMZIQD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 469.59, ALogP 4.19, HBA 6, HBD 0, PSA 56.59, QED 0.39
Compound (SMILES): CCCOc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: AXCAEKNVLVHEQJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.41, ALogP 2.92, HBA 7, HBD 1, PSA 87.44, QED 0.59
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1-n1ccc(-c2ccccc2)n1
InChIKey: SAVDSJMRFHZDPY-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 438.49, ALogP 2.93, HBA 5, HBD 2, PSA 107.08, QED 0.41