lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1cccc(/C=C/C(=O)NO)c1
InChIKey: LOVHHLJYFXKEHO-VMPITWQZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 39.93 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.82, ALogP 2.84, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: XTJRMGQWMYCVDN-OAQYLSRUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 501.99, ALogP 6.04, HBA 6, HBD 3, PSA 105.24, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCO
InChIKey: OIHFRADBCLGBTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR L858R mutant 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 = 192.3 nM (pChEMBL 6.71999979019165)
Descriptors: MW 498.59, ALogP 4.35, HBA 8, HBD 3, PSA 104.54, QED 0.29
Compound (SMILES): O=C(NCc1cn[nH]c1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: SVTCQZQJVRGTTA-HKUYNNGSSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.49, ALogP 2.98, HBA 6, HBD 3, PSA 97.5, QED 0.51
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4c3CCS4)CC1)CCCC2O
InChIKey: NFONCWBZHQCTIA-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 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 426.59, ALogP 2.39, HBA 7, HBD 1, PSA 61.6, QED 0.81
Compound (SMILES): Cc1ccc(Sc2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)cc2)c(C)c1.[Na+]
InChIKey: VKKGSBFVNWDGQZ-UHFFFAOYSA-M
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor transfected in human 1321N1 cells assessed as inhibition of ADP-activated intracellular calcium mobilization preincubated for 30 mins followed by ADP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 530.63, ALogP 5.8, HBA 7, HBD 3, PSA 126.56, QED 0.19
Compound (SMILES): N[C@@H](CCP(=O)(O)C(NCCc1ccccc1)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: MRMZJDLBFJOMCZ-ZENAZSQFSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 421.39, ALogP 2.5, HBA 6, HBD 4, PSA 155.79, QED 0.24
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(O)cc1
InChIKey: JNFBIQLNLGEUPP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in African green monkey CV-1 cells after 17 hrs by ARE luciferase reporter gene assay
Measurement: EC50 = 573.2 nM (pChEMBL 6.239999771118164)
Descriptors: MW 198.22, ALogP 2.27, HBA 3, HBD 1, PSA 48.95, QED 0.76
Compound (SMILES): Nc1ccc(Cl)cc1-c1cnc2ccc(Cl)nn12
InChIKey: XDTSBZLQROEIPM-UHFFFAOYSA-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 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 279.13, ALogP 3.29, HBA 4, HBD 1, PSA 56.21, QED 0.7
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccc(C(F)(F)F)cc3)cc2NC1=O
InChIKey: RYZBUWPYJXKFMR-HSZRJFAPSA-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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 628.6, ALogP 4.72, HBA 8, HBD 3, PSA 135.3, QED 0.26
Compound (SMILES): CCC(=O)NCC1=C(c2ccccc2)c2ccccc2CC1
InChIKey: KEHQBZVTGYIUSF-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 291.39, ALogP 3.96, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: OQRDDTNIACNBCQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 445.52, ALogP 5.87, HBA 5, HBD 3, PSA 82.7, QED 0.24
Compound (SMILES): COC(=O)c1ccc2[nH]c(=O)oc2c1
InChIKey: FUJBKRLYHYJMNF-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to partial length human DNA-tagged CBP (R1081 to G1197 residues) expressed in bacterial expression system by qPCR analysis
Measurement: Kd = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 193.16, ALogP 0.91, HBA 4, HBD 1, PSA 72.3, QED 0.68
Compound (SMILES): NCc1cc(O[C@H]2CCCN(C(=O)Nc3ccccc3)C2)nc(C(F)(F)F)c1
InChIKey: NPNATZWDBSJWKE-HNNXBMFYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.4, ALogP 3.63, HBA 4, HBD 2, PSA 80.48, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: UUGHDEJQFYYXFN-SSNHPIBPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 848.75, ALogP 1.42, HBA 7, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(NCC1CCCCC1)c1nnnn1-c1ccc(C(C)C)cc1
InChIKey: RBBJXDWOGDHMSP-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDMX (1 to 134 residues) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 535.09, ALogP 6.36, HBA 7, HBD 2, PSA 97.72, QED 0.24
Compound (SMILES): CCN(CC)CCCCCCCCCCOc1ccc(/C=C/C(=O)Nc2ccccc2)cc1OC
InChIKey: JDTJRFQWXXRFPX-LSDHQDQOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 8470 nM (pChEMBL 5.070000171661377)
Descriptors: MW 480.69, ALogP 7.19, HBA 4, HBD 1, PSA 50.8, QED 0.18
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC1=O
InChIKey: GFOOKIKWVLKMJE-WIZSLEGPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain homogenates after 180 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 855.99, ALogP -0.96, HBA 10, HBD 8, PSA 261.47, QED 0.12
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC5CC5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: JHUFDJIJVKFFOF-MEQWQQMJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 387.4, ALogP -0.35, HBA 12, HBD 3, PSA 148.92, QED 0.51
Compound (SMILES): Cc1cc(-c2ccc(CCC(=O)O)cc2)cc2c1cnn2-c1ccccn1
InChIKey: XUMMQHUQAJNAJE-UHFFFAOYSA-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 357.41, ALogP 4.41, HBA 4, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1ccccc1)cc(C)c(=O)n2C
InChIKey: YPOOJPDFTKZDEW-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 358.42, ALogP 2.66, HBA 5, HBD 1, PSA 77.4, QED 0.78
Compound (SMILES): CCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(C)(Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1
InChIKey: XYVIJWZHBHCQRT-IMEXSZLISA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1791.17
Compound (SMILES): CCN(C(=O)c1nc(C)ccc1-n1nccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1
InChIKey: HNNSGEZQVPZHPI-HNNXBMFYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 435.47, ALogP 2.31, HBA 9, HBD 0, PSA 107.51, QED 0.44
Compound (SMILES): CC1Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C(=O)O)CO1
InChIKey: UJFUDRXBOPWUEV-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 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 376.46, ALogP 3.03, HBA 5, HBD 3, PSA 87.66, QED 0.71
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NC4CCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: YRIQCBPDBSHQRH-AEISUSGSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation analyzer
Measurement: Ki = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 445.77
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(O)c1)O2
InChIKey: IOJLBZJSULGZLY-CHHVJCJISA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of human DRAK1
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 284.27, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.65
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: NHTNTGHXVCAXJM-ONNFQVAWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 362.41, ALogP 2, HBA 5, HBD 2, PSA 107.72, QED 0.76
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: FQOMMDNBEIZMGZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 496.62, ALogP 4.21, HBA 9, HBD 2, PSA 99.17, QED 0.52
Compound (SMILES): CC(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)CC1
InChIKey: BQFSATDKBALZPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as inhibition of anti human IgM-induced calcium influx preincubated for 20 mins in dark followed by anti human IgM induction for 8 mins by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 548.62, ALogP 5.68, HBA 5, HBD 2, PSA 91.22, QED 0.3
Compound (SMILES): CCc1cc(-c2ccc(-n3c(-c4ccccc4)cc(/C=C4\SC(=O)NC4=O)c3-c3ccccc3)cc2)ccc1/C=C1\SC(=O)NC1=O
InChIKey: PSQKVDZXXZITAU-PVZQIEDDSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of recombinant human His-tagged GAB (P56 to V602 residues) expressed in Escherichia coli C41(DE3)pLysS using glutamine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 1244 nM (pChEMBL 5.909999847412109)
Descriptors: MW 653.79, ALogP 8.69, HBA 7, HBD 2, PSA 97.27, QED 0.17
Compound (SMILES): CCN(C)C(=O)Oc1cc(OC(=O)N(C)CC)cc(C(O)CNC(C)(C)C)c1.Cl
InChIKey: MADIGIHNQLEZQB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 395.5, ALogP 3.01, HBA 6, HBD 2, PSA 91.34, QED 0.74
Compound (SMILES): CC(C)(C)Oc1ccc(C[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)cc1
InChIKey: JMQPNBTXRWLTHA-QHCPKHFHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.51, ALogP 5.26, HBA 3, HBD 1, PSA 50.69, QED 0.65
Compound (SMILES): C=CCCn1c(=O)c2c(nc3cc(OC)ccn32)n(Cc2ccccc2)c1=O
InChIKey: CIERKARYIJJWFJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 376.42, ALogP 2.44, HBA 7, HBD 0, PSA 70.53, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2cc(N3CCN(CCO)CC3)c3ccccc3[n+]2C)c(O)c1.[I-]
InChIKey: SKRCCSJEDRFOAG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.63, ALogP 3.5, HBA 5, HBD 2, PSA 54.06, QED 0.5
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4c(F)cccc4[N+](=O)[O-])n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: KPSJFBOIUGFALY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 542.01, ALogP 7.48, HBA 6, HBD 0, PSA 70.19, QED 0.14
Compound (SMILES): C[C@@H](O)[C@H](NC1CCCc2cc(C#Cc3ccccc3)ccc21)C(=O)NO
InChIKey: PKNUMYKOJBKHSL-BUJZBAMKSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.45, ALogP 2.31, HBA 4, HBD 4, PSA 81.59, QED 0.38
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N([C@H]2CCN(C(=O)CC(C)C)C2)C(=O)N(c2ccccc2Cl)C3)ccc1N1CCN(C)CC1
InChIKey: FIVZUBNSIXULHJ-SANMLTNESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 617.2, ALogP 5.53, HBA 7, HBD 1, PSA 88.15, QED 0.37
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
InChIKey: SEBYLFIVYASTRE-QHCPKHFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 618.71, ALogP 4.09, HBA 9, HBD 1, PSA 106.61, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: OJKOOMVDGNMMPT-FQEVSTJZSA-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 450.54, ALogP 4.23, HBA 5, HBD 1, PSA 96.27, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCC[C@@H]1OC[C@@H](NC(C)=O)[C@@H]1O
InChIKey: BAWZXWUNIYXMNF-AABGKKOBSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK2 (1 to 618 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.54, ALogP 4.34, HBA 3, HBD 2, PSA 58.56, QED 0.46
Compound (SMILES): COCCN1C(=O)c2cc(-c3nc(Nc4ccnn4C)ncc3C)[nH]c2C[C@@H]1C
InChIKey: PNXHDOWDWLRBSB-ZDUSSCGKSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.47, ALogP 2.29, HBA 7, HBD 2, PSA 100.96, QED 0.66
Compound (SMILES): Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2ccc(Cl)cc12
InChIKey: JVVLLTCDDIGBNZ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin stimulated INSR phosphorylation in human HeLa cells preincubated for 1 hr followed by insulin addition measured after 5 mins by Western blot analysis
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 450.93, ALogP 3.66, HBA 9, HBD 2, PSA 107.01, QED 0.44
Compound (SMILES): C#Cc1cccc(NCC(O)c2cc(OC(=O)N(C)C)cc(OC(=O)N(C)C)c2)c1
InChIKey: NXHXIJRYYZJXJK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 411.46, ALogP 2.93, HBA 6, HBD 2, PSA 91.34, QED 0.71
Compound (SMILES): COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl
InChIKey: OLFIUQHGRNUZGL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 395.44, ALogP 2.14, HBA 7, HBD 1, PSA 72.28, QED 0.73
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4ccccc4)c(F)cc3F)cc1CC2
InChIKey: OKCBEVQXWYMXJX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 610.66, ALogP 5.35, HBA 6, HBD 3, PSA 99.77, QED 0.25
Compound (SMILES): Cn1ncc2cccc(N3CCCN(Cc4csc(-c5ccccc5)n4)CC3)c21
InChIKey: KZOZGINZZQXYTM-UHFFFAOYSA-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 403.56, ALogP 4.41, HBA 6, HBD 0, PSA 37.19, QED 0.51
Compound (SMILES): Cc1cc(C2CCCN(C(=O)c3ccc4c(c3)OCC4)C2)n2ncnc2n1
InChIKey: VOQJMNVKRKGOBN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Enzymatic Assay: An IMAP TR-FRET-based phosphodiesterase assay was developed using the PDE2A isoform. IMAP technology is based on high-affinity binding of phosphate by immobilized metal (MIII) coordination complexes on nanoparticles. The IMAP binding reagent recognizes phosphate groups on AMP or GMP generated from cAMP or cGMP in a PDE reaction. Cyclic nucleotides that carry a phosphodiester bond and not a free phosphate are not recognized by the binding reagent. The time resolved fluorescence resonance energy transfer (TR-FRET) is afforded by a Terbium (Tb)-Donor pre-bound to the nanoparticles. FRET occurs when the fluorescent-labeled AMP or GMP product of a PDE reaction binds and comes into close proximity to the Tb-Donor complex. Due to the long lifetime of Tb fluorescence, detection can be run in time-resolved mode to reduce or eliminate interference from auto-fluorescent compounds.The IMAP TR-FRET PDE2A assay was performed in 1536-well white plates. A total of 250 pg per well of FLAG-tagged PDE2A1 (amino acids 2-941) was dispensed in 2.5 μL IMAP assay buffer consisting of 10 mM Tris pH 7.2, 10 mM MgCl2, 1 mM DTT, and 0.1% fatty acid free BSA. 30 nL of compound was then added from 1 mM stocks in DMSO using a Kalypsys Pintool. Plates were incubated for 5 min at room temperature before dispensing 1.5 μL of 533 nM FAM-cAMP substrate for a final concentration of 200 nM. Following a brief centrifugation, plates were incubated for 30 min at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent Tb complex to each well which was prepared according to manufacturer's recommendations (Molecular Devices). Plates were incubated an additional 90 minutes at room temperature and read on a Viewlux plate reader. All compounds were solvated at a concentration of 10 mM in DMSO and tested in 11-point half-log dose-response. Curve fitting and IC50 values were determined using a standard four parameter fit.PDE2
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 363.42, ALogP 2.39, HBA 6, HBD 0, PSA 72.62, QED 0.7
Compound (SMILES): CCc1cc(CNC)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
InChIKey: YRXIWPFDEWMIOD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human full-length nNOS expressed in Escherichia coli BL21(DE3) assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 335.45, ALogP 3.99, HBA 4, HBD 2, PSA 60.17, QED 0.72
Compound (SMILES): O=c1cc(-c2ccc(OS(=O)(=O)[O-])cc2)oc2cc(OS(=O)(=O)[O-])cc(OCCOc3cc(OS(=O)(=O)[O-])cc4oc(-c5ccc(OS(=O)(=O)[O-])cc5)cc(=O)c34)c12.[Na+].[Na+].[Na+].[Na+]
InChIKey: QYBUTXPLKLYEHW-UHFFFAOYSA-J
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Allosteric inhibition of full length human plasmin by using chromogenic substrate spectrozyme PL preincubated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 886.77, ALogP 3.42, HBA 18, HBD 4, PSA 333.28, QED 0.08
Compound (SMILES): Cc1cc2c(cc1N1Cc3cn(Cc4ccccc4)c(=O)cc3NC1=O)OC(c1ncccc1F)CC2
InChIKey: SQFLORLZIWQDIK-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4G-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A1 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.54, ALogP 5.36, HBA 5, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N(C)CCn2cc(-c3ccc(F)cn3)cn2)c1
InChIKey: WQFVGTASYSVBKL-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 405.44, ALogP 2.75, HBA 7, HBD 0, PSA 81.73, QED 0.49
Compound (SMILES): Nc1nccc(-c2c[nH]c3cc(C(F)(F)F)ccc23)n1
InChIKey: GCGXHAKRBPWATQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 278.24, ALogP 3.23, HBA 3, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCCO)cc3)nc2n1C1CCCC1
InChIKey: FCPLGVJUTMIBFM-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 506.65, ALogP 5.26, HBA 7, HBD 3, PSA 112.38, QED 0.29
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2ncccn2)CC1
InChIKey: KDDGVZUMYJMSJB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to PARP2 in human Jurkat cell extract after 45 mins by mass spectrometric analysis
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.48, ALogP 2.17, HBA 10, HBD 1, PSA 117.33, QED 0.44
Compound (SMILES): OCC(c1ccccc1)N1CCCN(Cc2ccccc2)[C@H](Cc2ccccc2)C1
InChIKey: STOGBMWLXSWHAE-AVJYQCBHSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 400.57, ALogP 4.54, HBA 3, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): O=C(O)c1cccc(S[C@@H]2CN[C@H](C(=O)O)C2)c1
InChIKey: KDHLRVXJVOIODG-UWVGGRQHSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainic acid from eGFP-fused recombinant rat full length GluK2 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 267.31, ALogP 1.29, HBA 4, HBD 3, PSA 86.63, QED 0.76
Compound (SMILES): CCOC(=O)CN1CCC(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3c2)CC1
InChIKey: OJXQFNIBZPQTIN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Human ENPP2 (hENPP2) Assay: Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 1 μg/mL or 3 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.5, 500 mM NaCl, 5 mM KCl, 10 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 10 μL. the reaction is started by the addition of 10 μL of 150 μM LPC (palmitoyl 16:0) diluted in the same buffer as described above and the mixture is incubated at 37° C. for 30 min. The reaction is terminated and choline quantified by the addition of a 25 μL of a mixture containing 0.6 U/mL of choline oxidase, 0.6 U/mL of peroxydase, 1.8 mM TOOS, 1.2 mM amino-antipyrine, 20 mM EGTA (stop-developer solution) diluted in the buffer described above. Luminescence is read on the Envision after an incubation of 30 min at room temperature (Excitation 555 nm, excitation light=70%).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 521.66, ALogP 5.67, HBA 8, HBD 0, PSA 62.97, QED 0.28
Compound (SMILES): CCC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C
InChIKey: JJORFRRMKVGMOJ-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Irreversible inhibition of inactive state of wild-type full-length recombinant His-tagged BMX phosphorylation (unknown origin) at tyrosine residue expressed in baculovirus infected SF9 cells preincubated for 30 mins followed by ATP addition measured after 20 mins by Western blot analysis
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 627.7, ALogP 5.76, HBA 10, HBD 5, PSA 164.83, QED 0.13
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: YXESXLYKZKCWFJ-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 524.59, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): C1=CC2=C(Cc3nnc(Cc4nc5ccccc5[nH]4)o3)CNC2C=C1
InChIKey: QODIOKLYPVTMKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 86297.85 nM (pChEMBL 4.059999942779541)
Descriptors: MW 331.38, ALogP 2.47, HBA 5, HBD 2, PSA 79.63, QED 0.77
Compound (SMILES): COC12CC3CC(C1)C(CC(=O)N1CC(O)C1)(c1ccc(F)cc1)C(C3)C2
InChIKey: AVSPWVIWVZFZOT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 373.47, ALogP 2.88, HBA 3, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): c1cnc(NC2=NCC3(CN4CCC3CC4)O2)cn1
InChIKey: YKSCVNZMDCSLTN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 259.31, ALogP 0.74, HBA 6, HBD 1, PSA 62.64, QED 0.81
Compound (SMILES): CCCCCC[C@]1(C)C(=O)O[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: RHBCOPQZNTWDSX-RMYOBZLCSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Boc-Leu-Arg-Arg-AMC substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 637.77, ALogP 4.72, HBA 8, HBD 3, PSA 149.13, QED 0.11
Compound (SMILES): Cn1cnc(/C=C/c2ccc(Oc3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)c1
InChIKey: OMONOTSITRLKKC-FARCUNLSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 440.52, ALogP 6.68, HBA 6, HBD 2, PSA 67.51, QED 0.32
Compound (SMILES): c1cncc(C(Cc2ccccc2-c2ccncc2)c2cccnc2)c1
InChIKey: CITXEDFEYAKZMY-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 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 337.43, ALogP 4.91, HBA 3, HBD 0, PSA 38.67, QED 0.52
Compound (SMILES): N#Cc1ccc2c(c1)CCN(C[C@@H]1C[C@H]1CNC(=O)c1ccnc3ccccc13)C2
InChIKey: RGVDRLWOIWFRFU-SFTDATJTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 396.49, ALogP 3.53, HBA 4, HBD 1, PSA 69.02, QED 0.72
Compound (SMILES): NCC1CCC(n2c(I)c(Cl)c3c(Cl)cc(C(N)=O)nc32)CC1
InChIKey: USAPQYPKDFTEMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.14, ALogP 3.74, HBA 4, HBD 2, PSA 86.93, QED 0.68
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: NHIXRYPUVCFFAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 605.47, ALogP 5.95, HBA 7, HBD 1, PSA 93.53, QED 0.32
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cccc(C)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: NGMVTTLEBAGDBR-MHZLTWQESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 568.73, ALogP 4.55, HBA 7, HBD 1, PSA 88.15, QED 0.47
Compound (SMILES): N#CCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: NMHZUIQWRXNXLL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 361.49, ALogP 4.64, HBA 3, HBD 1, PSA 57.82, QED 0.79
Compound (SMILES): Cc1cn[nH]c1C(=O)Nc1sc2c(c1C(N)=O)CC(C)(C)OC2(C)C
InChIKey: NQVIRHGQMVUASM-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 362.46, ALogP 2.72, HBA 5, HBD 3, PSA 110.1, QED 0.78
Compound (SMILES): CCCCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: IAAAVXPESPTBDM-YDOBTTQISA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 433.55, ALogP 3.27, HBA 5, HBD 0, PSA 54.37, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4c(F)cccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: XHJDSKVMBGRBES-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Tyr 4 peptide as substrate in presence of ATP by Z-LYTE kinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 517.61, ALogP 4.65, HBA 8, HBD 2, PSA 87.55, QED 0.3
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)cc1
InChIKey: KPSRYPCWPWMRHX-BHVANESWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (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 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 637.74, ALogP 6.34, HBA 5, HBD 5, PSA 138.34, QED 0.11
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=S)Nc4ccc5c(c4)OCO5)cc3)cc2n1
InChIKey: VXKYLNNGZFWMAC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 415.48, ALogP 4.42, HBA 6, HBD 3, PSA 94.32, QED 0.42
Compound (SMILES): CC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIKey: MPJFLHSKWXWPRR-SANMLTNESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 678.84, ALogP 3.96, HBA 11, HBD 2, PSA 120.99, QED 0.29
Compound (SMILES): O=C(c1cc(F)cc(Cl)c1)N1CCc2oc(-c3ccc(F)cn3)nc2C1
InChIKey: CHAFCAFCZBTARK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.76, ALogP 3.87, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(NC(C)=O)on2)cc1S(N)(=O)=O
InChIKey: ZWHWUUOKHNAUBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.32, ALogP 0.96, HBA 6, HBD 2, PSA 124.52, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2Br)C1
InChIKey: HDXNXKLFFUORPE-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 543.42, ALogP 3.7, HBA 6, HBD 2, PSA 113.5, QED 0.52
Compound (SMILES): COC(=O)c1cccc(NC(=O)COc2ccc(C3CCCCC3)cc2)c1
InChIKey: FTFFPYAMQKBSAI-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 367.45, ALogP 4.54, HBA 4, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(/C=C/c4cc(C)cc(C)c4)cc3)ncc2F)c1
InChIKey: AOHNEQIPDHMQHB-CMDGGOBGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant (695 to end residues) using Poly (4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 479.56, ALogP 7.01, HBA 5, HBD 3, PSA 78.94, QED 0.19
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1cccc(F)c1)CCCC3
InChIKey: INLWKOULGWFMAO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 11670 nM (pChEMBL 4.929999828338623)
Descriptors: MW 444.51, ALogP 5.18, HBA 5, HBD 1, PSA 74.44, QED 0.56
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nc2ccc(Cl)cc2c1O
InChIKey: RGOHPHPCZDMVSK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 318.8, ALogP 3.96, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): C[C@]1(C(=O)O)CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: ILAQJISJKYNNFL-CPJLOUKISA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 524.5, ALogP 5, HBA 7, HBD 3, PSA 135.5, QED 0.33
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3ccccc3CO)c12
InChIKey: SLDZWLMVHKLIHU-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 265.28, ALogP 1.57, HBA 5, HBD 3, PSA 111.61, QED 0.65
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3S(=O)(=O)c2ccccc2)[C@H]1O5
InChIKey: PZLLKWWFNQQFRF-HGIXPCPFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 mins followed by orexin A addition by Fura 2-AM dye based fluorescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 546.65, ALogP 3.36, HBA 6, HBD 1, PSA 100.29, QED 0.49
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(F)cc(OCCCN(CCS(=O)(=O)O)CCS(=O)(=O)O)cc3F)n2-c2ccc(F)cc2)cc1OC.N.N
InChIKey: JZNRCJHCZVFOEX-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 774.86, ALogP 5.21, HBA 12, HBD 2, PSA 160.73, QED 0.07
Compound (SMILES): COc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: ZVFFOXHNUDSYBD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK C1156Y mutant (1093 to 1411 residues) expressed in baculovirus expression system using 5'FAM-KKSRGDYMTMQIG-CONH as substrate preincubated for 15 mins followed by addition of ATP measured after 1 hr by microfluidic mobility shift assay
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 400.48, ALogP 4.82, HBA 6, HBD 1, PSA 61.2, QED 0.52
Compound (SMILES): CN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: ZCAIUGLOTHAUQX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKKAc as substrate by fluorescence assay
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 404.43, ALogP 2.3, HBA 5, HBD 2, PSA 94.88, QED 0.52
Compound (SMILES): O=C(O)c1ccc(O[C@H]2CN[C@H](C(=O)O)C2)c(C(=O)O)c1
InChIKey: ISTGMPFAINQQNH-APPZFPTMSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]kainic acid from eGFP-fused recombinant rat full length GluK3 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 295.25, ALogP 0.28, HBA 5, HBD 4, PSA 133.16, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C(=O)/C(C#N)=N/Nc3ccc(Cl)c(C(F)(F)F)c3)no2)cc1
InChIKey: KFPPUYITNNUQFO-NDZAJKAJSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 474.87, ALogP 6.49, HBA 6, HBD 1, PSA 91.28, QED 0.26
Compound (SMILES): NC(=S)N/N=C(\c1cccc(O)c1)c1cc(Br)cc(Br)c1
InChIKey: RISJFQWXMQSRIY-QGOAFFKASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Covalent/reversible inhibition of human liver cathepsin-L using Z-FR-AMC as substrate preincubated for 5 mins followed by substrate addition measured at 15 sec interval for 5 mins by Morrison's equation analysis
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 429.14, ALogP 3.5, HBA 3, HBD 3, PSA 70.64, QED 0.4
Compound (SMILES): COc1ccc2cccc([C@@H](CO)CNC(=O)CF)c2c1
InChIKey: UABQHOOBSITMAZ-GFCCVEGCSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 291.32, ALogP 2.01, HBA 3, HBD 2, PSA 58.56, QED 0.86