lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(F)c([C@H]2CC[C@H](COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1
InChIKey: HIODEEANJKNPJV-LTMIRXACSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in HEK293 cells assessed as induction of intracellular calcium mobilization by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 426.53, ALogP 6.16, HBA 3, HBD 1, PSA 55.76, QED 0.52
Compound (SMILES): COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N[C@@H]3CCNC3)c2C)cc1F
InChIKey: GYDYOOJQKWHDME-MRXNPFEDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of CD11b expression after 4 days by LIVE/DEAD violet staining based FACS analysis
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 437.45, ALogP 3.1, HBA 6, HBD 2, PSA 91.97, QED 0.64
Compound (SMILES): CC(C)(C)n1c(=O)cc(-c2cc3ccccc3o2)[s+]1[O-]
InChIKey: BSWVLWMDKUQPHZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.36, ALogP 3.74, HBA 4, HBD 0, PSA 58.2, QED 0.64
Compound (SMILES): CC(C)(C)N1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccccc2)S1(=O)=O
InChIKey: IVANYIPLGFVBGR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 439.58, ALogP 4.43, HBA 5, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): Cc1c(C2CCCC2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
InChIKey: KPNLIYAMLFNPIR-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta 5c
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 344.41, ALogP 6.17, HBA 3, HBD 0, PSA 43.35, QED 0.41
Compound (SMILES): Cc1ccccc1-n1cc(C(=O)Nc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(N)=O)s2)cn1
InChIKey: MSUGMRXNAVLYFR-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.63, ALogP 4.44, HBA 6, HBD 3, PSA 119.11, QED 0.41
Compound (SMILES): O=C(CCc1csc(CCc2ccc(F)c(F)c2)n1)NO
InChIKey: ODJLNOUZEBGTRE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 278.3 nM (pChEMBL 6.550000190734863)
Descriptors: MW 312.34, ALogP 2.64, HBA 4, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): NC(=O)c1ccc(Cc2ccccc2)cc1-c1cccc(CCCC(=O)O)c1
InChIKey: ALQNEQRTZDZLHJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of recombinant sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by colorimetric method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.45, ALogP 4.45, HBA 2, HBD 2, PSA 80.39, QED 0.61
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC(NS(=O)(=O)CCN(C)C)C2)n1
InChIKey: DPEQMYIZBXDATE-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 567.62, ALogP 0.66, HBA 12, HBD 1, PSA 130.84, QED 0.37
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(F)c(F)c3)cc21
InChIKey: RNXMXSRYMNNORX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor measured after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 315.32, ALogP 3.07, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3nc4n(c(=O)c3c2)CCc2c-4[nH]c3ccccc23)cc1
InChIKey: JIQQBJVRKKCFHK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 472.53, ALogP 3.91, HBA 6, HBD 2, PSA 106.08, QED 0.41
Compound (SMILES): CC#Cc1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1
InChIKey: DMCBXVPZTFRHPU-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 456.42, ALogP 3.91, HBA 5, HBD 2, PSA 97.11, QED 0.55
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NC[C@@H](C)c3ccc(N4CCNCC4)cc3)sc2n1.Cl
InChIKey: RSMDWFFQEOQABE-PFEQFJNWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.56, ALogP 3.13, HBA 6, HBD 3, PSA 83.28, QED 0.6
Compound (SMILES): C[C@H]1CN(c2ccc(F)cc2)CCN1C(=O)Oc1cccc(N2CCS(=O)(=O)CC2)c1
InChIKey: UQLNFMWULDICJZ-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant His/GST-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 447.53, ALogP 2.77, HBA 6, HBD 0, PSA 70.16, QED 0.72
Compound (SMILES): O=CN(O)C[C@@H](CCc1ccccc1)C(=O)NCNC(=O)c1cccc(-c2cccc(B(O)O)c2)c1
InChIKey: HGDNIYUGIARWGK-HSZRJFAPSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 489.34
Compound (SMILES): O=C(NCc1cc(F)cc(F)c1)[C@@]1(O)CCN(c2cnc3[nH]cc(Cl)c3c2)C1=O
InChIKey: RHDRMVDHQCJZDS-IBGZPJMESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and MnCl2 as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 420.8, ALogP 2.28, HBA 4, HBD 3, PSA 98.32, QED 0.56
Compound (SMILES): CN(Cc1ccccc1)c1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1
InChIKey: ILWHYXFDNDJLOA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged full length human TrkA expressed in U2OS cells assessed as inhibition of NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by NGF addition and measured by chemiluminescence method
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 398.51, ALogP 3.67, HBA 5, HBD 2, PSA 60.08, QED 0.54
Compound (SMILES): CS(=O)(=O)Cc1cc(C2=CCOCC2)nc(-c2cccc(O)c2)n1
InChIKey: YLSHFUAVQAYJQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.41, ALogP 2.2, HBA 6, HBD 1, PSA 89.38, QED 0.91
Compound (SMILES): CN1CCCc2[nH]c3ccccc3c2C1
InChIKey: WGVSPPPAPBTTFU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 200.28, ALogP 2.55, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): N#CN1CCCC(F)(C(=O)Nc2ccc(-c3cc[nH]n3)cn2)C1
InChIKey: XWZZQGSFSWUAQX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 314.32, ALogP 1.7, HBA 5, HBD 2, PSA 97.7, QED 0.84
Compound (SMILES): CC(C)CC[C@H](NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2)cc1)C(N)=O
InChIKey: DLOFWOGCYAVBKT-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 2.82, HBA 5, HBD 3, PSA 119.11, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CIDHWNOGDZYKFM-SVCSDUHSSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1839.07
Compound (SMILES): C#CCOc1cccc(-c2cc(-c3cccc(OCC#C)c3)nc(-c3ccccc3)n2)c1
InChIKey: DIHHFXNPMORSTH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as reduction in production of H202 using acetylcholine as substrate incubated for 15 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 416.48, ALogP 5.5, HBA 4, HBD 0, PSA 44.24, QED 0.37
Compound (SMILES): CN1CCCC(NS(=O)(=O)c2ccccc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIKey: ZAFWLRMEBONCSD-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glycolytic-flux induced fructose-2,6-bisphosphate formation using fructose-6-phosphate as substrate treated with cells prior to glucose stimulation followed by PFK1 and substrate addition and measured at 0.5 mins interval for 45 mins
Measurement: IC50 = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 526.67, ALogP 4.9, HBA 7, HBD 2, PSA 92.15, QED 0.33
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NC[C@@H]2c1ccc(F)cc1)NC(=O)C#Cc1ccccc1
InChIKey: SFJGIYVIEAZRDO-WMZHIEFXSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu1 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 433.53, ALogP 2.68, HBA 3, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2n1Cc1ccc(Cl)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: SYSVNAHCFMMHPH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate incubated for 5 mins by fluorescence-based assay
Measurement: IC50 = 31.91 nM (pChEMBL 7.5)
Descriptors: MW 512.87, ALogP 6.61, HBA 3, HBD 0, PSA 28.48, QED 0.3
Compound (SMILES): COCc1nnc(N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: UYKVJQCPBDDIFD-ZSEKCTLFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2R receptor expressed in HEK293 cells assessed as decrease in vasopressin-stimulated cAMP level treated with compound for 30 mins followed by vasopressin stinulation for 30 mins by microplate reader assay
Measurement: IC50 = 32604 nM (pChEMBL 4.489999771118164)
Descriptors: MW 429.88, ALogP 3.39, HBA 7, HBD 0, PSA 65.3, QED 0.6
Compound (SMILES): O=C1NC(c2ccsc2)(c2cccc(Br)c2)CC(O)=C1Sc1ccccc1Cl
InChIKey: YPIRKAWITMYNED-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 492.85, ALogP 6.49, HBA 4, HBD 2, PSA 49.33, QED 0.44
Compound (SMILES): Cn1c(SCCCN2CCC3(CC2)CCN(c2ccccc2O)CC3)nnc1-c1ccccc1
InChIKey: ROHKDSZWDXPTKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from recombinant human D2 long receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 17595 nM (pChEMBL 4.75)
Descriptors: MW 477.68, ALogP 5.05, HBA 7, HBD 1, PSA 57.42, QED 0.38
Compound (SMILES): CC(=O)n1nc(-c2ccc(Br)cc2)nc1-c1ccccc1
InChIKey: XPZZEBKIULFCJD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at full length human LXRbeta expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 342.2, ALogP 4.03, HBA 4, HBD 0, PSA 47.78, QED 0.71
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(OCC3CCCCC3)c3ccccc23)ccc1F
InChIKey: DDSCLILPYRVETQ-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP5 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 457.52, ALogP 5.44, HBA 4, HBD 2, PSA 92.7, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C/c2cc([N+](=O)[O-])ccc2OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: CCIWMYKBCSVGGL-KBVAKVRCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 856.7 nM (pChEMBL 6.070000171661377)
Descriptors: MW 618.63, ALogP 3.61, HBA 12, HBD 1, PSA 195.04, QED 0.07
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O)[C@@H](C)OC)C(C)C
InChIKey: GQCJLKQQKSHGDL-GSFMKTAYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 928.06, ALogP -2.92, HBA 13, HBD 13, PSA 364.28, QED 0.03
Compound (SMILES): COc1ccc(C2=NN(C3CN(C(=O)CN4C(=O)CC(C)(C)CC4=O)C3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: WDBGQRYJBPYOHH-VQTJNVASSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 0.389 nM (pChEMBL 9.40999984741211)
Descriptors: MW 522.6, ALogP 2.22, HBA 7, HBD 0, PSA 108.82, QED 0.42
Compound (SMILES): C[C@]12CC[C@H](n3ccnc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIKey: LKIKZGJOIUJYGD-IRGTZXILSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17 (unknown origin)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 438.62, ALogP 6.89, HBA 4, HBD 0, PSA 35.64, QED 0.41
Compound (SMILES): Cc1cc(C)nc(N(C)S(=O)(=O)c2ccc(NC(=O)NC(=O)c3ccc(Cl)cc3Cl)cc2)n1
InChIKey: ZZHHIJBHFSXNIL-UHFFFAOYSA-N
Target: Phosphatidylcholine transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKL6
Assay: Inhibition of N-terminal His-tagged human PC-TP expressed in Escherichia coli using NBD-PC and donor and acceptor small unilamellar vesicles by fluorescence quench assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 508.39, ALogP 4.19, HBA 6, HBD 2, PSA 121.36, QED 0.53
Compound (SMILES): CN1CCN(c2nc(N)nc(CSc3ccccc3Cl)n2)CC1
InChIKey: HTUUHRUKYOQVBN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 350.88, ALogP 2.15, HBA 7, HBD 1, PSA 71.17, QED 0.85
Compound (SMILES): O=C(OC1C[N+]2(Cc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: JVTWBKOVWVTLGH-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 428.55, ALogP 4.27, HBA 3, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): COC(=O)C[S+]([O-])c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1
InChIKey: MCFIXNPZYPSTED-BWFPZVSSSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 481.4, ALogP 4.57, HBA 5, HBD 1, PSA 83.39, QED 0.41
Compound (SMILES): CCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(CC)CC
InChIKey: CYQSRZQWLBOOCC-BQYQJAHWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 catalytic domain (676 to 1255 residues) expressed in baculovirus expression system using TK-biotin peptide as substrate measured after 10 mins by HTRF assay
Measurement: IC50 = 10.94 nM (pChEMBL 7.960000038146973)
Descriptors: MW 516.02, ALogP 5.42, HBA 7, HBD 2, PSA 88.61, QED 0.23
Compound (SMILES): Nc1ncc(N2CCN(c3cccc(-c4cnc(C(F)(F)F)nc4)c3)CC2)c(N)n1
InChIKey: NUSOKJSAAFOUGX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 416.41, ALogP 2.44, HBA 8, HBD 2, PSA 110.08, QED 0.67
Compound (SMILES): Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CCNC(=O)C3)ncc2n1
InChIKey: ASHSIYGEBRVONJ-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 20 mins in presence of GDP-Dy647P1 by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 501.66, ALogP 4.23, HBA 8, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): Oc1ccc(O)c(-c2nc3ccccc3o2)c1
InChIKey: MCCZNOFCAANQAP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of UTX (unknown origin) using histone H3 peptide as substrate incubated for 30 mins followed by substrate addition by AlphaScreen assay
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 227.22, ALogP 2.91, HBA 4, HBD 2, PSA 66.49, QED 0.63
Compound (SMILES): COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)cc2C)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: MDDPBPFRJOLZQQ-JMDDWNQGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 30 mins in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 599.77, ALogP 3.16, HBA 8, HBD 6, PSA 148.71, QED 0.23
Compound (SMILES): CCCCS(=O)(=O)N[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](C(=O)NCc3ccc(C(=N)N)cc3)NC1=O)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CVYCWIYEJYWSJB-GXPAHXHVSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 787.99, ALogP 1.93, HBA 9, HBD 7, PSA 218.92, QED 0.12
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F
InChIKey: FSHFTGSLLQCUGD-LDLUVENISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ER alpha receptor expression measured after 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 517.61, ALogP 5.98, HBA 3, HBD 1, PSA 31.5, QED 0.37
Compound (SMILES): NCc1ccc(C(=O)NO)cc1
InChIKey: BEFFEYYOJBJYKA-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489) expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 166.18, ALogP 0.26, HBA 3, HBD 3, PSA 75.35, QED 0.44
Compound (SMILES): O=C(/C=C/c1cccc(OC(=O)N2CCOCC2)c1)c1ccccc1O
InChIKey: JQPNYNBANGCKPS-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 353.37, ALogP 3.12, HBA 5, HBD 1, PSA 76.07, QED 0.68
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(O[C@@H]4COC5(CNC5)C4)cc3)sc2n1
InChIKey: VQHOZOVCMZMAFY-KRWDZBQOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.55, ALogP 2.67, HBA 7, HBD 3, PSA 98.5, QED 0.55
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4ncccn4)CC3)cc1)C2=O
InChIKey: FNXDYTIQYSVRMD-HKWRFOASSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 455.47, ALogP 2.15, HBA 7, HBD 1, PSA 118.72, QED 0.6
Compound (SMILES): CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O
InChIKey: VXBDVTAOOICYJH-WLHGVMLRSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of GST-tagged human ROS cytoplasmic domain (1883 to 2347 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 453.59, ALogP 2.79, HBA 8, HBD 3, PSA 108.64, QED 0.59
Compound (SMILES): COc1ccc2[nH]c(C(=O)N3CCN(CCOc4cccnc4)CC3)cc2c1
InChIKey: YXMNLDHKEGETAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 380.45, ALogP 2.41, HBA 5, HBD 1, PSA 70.69, QED 0.71
Compound (SMILES): Cc1cc(-c2ncc(CC(=O)Nc3ccc(-c4ccccn4)cn3)cc2C)ccn1
InChIKey: YCXIDNDPJQCJSR-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of PORCN in mouse Leydig cells overexpressing Wnt3A co-cultured with TM3 cells transfected with Wnt-luciferase gene after 24 hrs by luminescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 395.47, ALogP 4.4, HBA 5, HBD 1, PSA 80.66, QED 0.54
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1)C1CCN(Cc2cccc(F)c2)CC1
InChIKey: UKWBRAIAVTYTRI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 540.49, ALogP 7.77, HBA 4, HBD 1, PSA 45.23, QED 0.27
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2cc(Br)cs2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: VHKGMHJQUFVXHX-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 475.36, ALogP 4.47, HBA 5, HBD 2, PSA 81.08, QED 0.57
Compound (SMILES): O=C(c1cnn(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(C2CC2)CC1
InChIKey: FGNCTVNMZZOBRN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 369.45, ALogP 2.43, HBA 6, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)c1)[C@@H](CC)N(O)C=O
InChIKey: VBOHPEMWKPCYQP-DMTNHVFBSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 642.71, ALogP 3.04, HBA 8, HBD 6, PSA 211.67, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: IDWPXBPPKQCBPQ-AHKAIMGBSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 898.08, ALogP -1.04, HBA 12, HBD 11, PSA 319.17, QED 0.05
Compound (SMILES): CS(=O)(=O)Oc1ccc(-c2ccc3occc3c2)cc1
InChIKey: LOFGIFHVEIRRPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant N-HA--tagged carbonic anhydrase 12 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 30 mins by colorimetric analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 288.32, ALogP 3.44, HBA 4, HBD 0, PSA 56.51, QED 0.69
Compound (SMILES): O=C(O)CC(Nc1cnc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(Cl)c1
InChIKey: SOJQUYWMFWJYBA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta3 (27 to 718 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 453.93, ALogP 4.13, HBA 7, HBD 3, PSA 109.26, QED 0.44
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c([C@H]2C[C@@H](C(C)(C)O)C2)cn1
InChIKey: WAXBYAXGGJCVAK-OKILXGFUSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ and 4% HSA by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 370.45, ALogP 3.59, HBA 5, HBD 3, PSA 96.37, QED 0.75
Compound (SMILES): Cc1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1.Cl
InChIKey: YBGWJPILCGRFJW-PYDDSSFOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 488.6, ALogP 6.03, HBA 7, HBD 1, PSA 77.22, QED 0.22
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccn3)cc2)cc1CC(=O)O
InChIKey: AZZDDOPPVYASAB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at recombinant human PPARalpha assessed as inhibition of GW7647-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 602.61, ALogP 6.31, HBA 7, HBD 1, PSA 99.24, QED 0.19
Compound (SMILES): CC(=O)c1ccc(OCCCCCN2CCC(Cc3ccccc3)CC2)cc1O
InChIKey: QDWZYSFMKGBSED-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide incubated for 15 mins as substrate by Ellman's method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 395.54, ALogP 5.1, HBA 4, HBD 1, PSA 49.77, QED 0.45
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)c(C)c2c1
InChIKey: CQOJHAJWCDJEAT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin)
Measurement: EC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 453.56, ALogP 4.34, HBA 7, HBD 1, PSA 76.31, QED 0.62
Compound (SMILES): Cc1cn(C(=O)OC(C)(C)C)c2cc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)ccc12
InChIKey: RLOSSAOGABKZPW-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral protein expressing human HL2/3 cells and TZM-bl target cells preincubated overnight with TZM-bl cells followed by co-incubation with HL2/3 cells for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 480.56, ALogP 7.1, HBA 5, HBD 1, PSA 73.46, QED 0.3
Compound (SMILES): Cl.Cl.Cl.O=C(NC1CCc2cccnc21)c1cnn(CCNCCc2nc3ccccc3[nH]2)c1
InChIKey: IONYSKYCJZBRNW-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 415.5, ALogP 2.4, HBA 6, HBD 3, PSA 100.52, QED 0.38
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: RGDHUSBWRVJIDQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition and measured up to 180 secs by Ellman's method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 563.65, ALogP 5.7, HBA 7, HBD 4, PSA 128.62, QED 0.17
Compound (SMILES): Cc1c(C(=O)N2CC3CCCC(C2)C3(O)C(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: CGLLEWOTADNNMI-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 450.42, ALogP 1.68, HBA 7, HBD 2, PSA 108.52, QED 0.62
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCc2cccc3c(c[nH]c23)C[C@@H]1C(N)=O
InChIKey: KDVWFGZFEJOVIX-LAJGZZDBSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human fibronectin binding to human integrin alpha5beta1 incubated for 1 hr by ELISA
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 760.85, ALogP -1.09, HBA 8, HBD 10, PSA 294.79, QED 0.07
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2O)C1=O
InChIKey: RHMYPZYXJBYMPC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.49, ALogP 3.22, HBA 4, HBD 1, PSA 53.01, QED 0.88
Compound (SMILES): COc1ccc2c(c1)c(-c1cnc(NC(C)=O)[nH]1)cn2S(=O)(=O)c1ccccc1
InChIKey: ZWEQWTAQNPBEHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.46, ALogP 3.24, HBA 6, HBD 2, PSA 106.08, QED 0.53
Compound (SMILES): Cc1cc2[nH]c(C)cc(=O)n2n1
InChIKey: UCUMKKHYHUXXSD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 163.18, ALogP 0.64, HBA 3, HBD 1, PSA 50.16, QED 0.62
Compound (SMILES): CCCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: HFSSHOGNUBJRFO-AATRIKPKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 catalytic domain (676 to 1255 residues) expressed in baculovirus expression system using TK-biotin peptide as substrate measured after 10 mins by HTRF assay
Measurement: IC50 = 131.6 nM (pChEMBL 6.880000114440918)
Descriptors: MW 501.99, ALogP 5.03, HBA 7, HBD 2, PSA 88.61, QED 0.27
Compound (SMILES): Cc1cc(C(=O)N2CCc3c(c(=O)oc4c(C)c(N5CCN(C)CC5)ccc34)C2)ccc1NS(C)(=O)=O
InChIKey: KKBRRNNDFZASCJ-UHFFFAOYSA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of recombinant MTHFD1 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.64, ALogP 2.73, HBA 7, HBD 1, PSA 103.17, QED 0.52
Compound (SMILES): CSc1ccc2nc(N)sc2c1
InChIKey: GOZAEIXYKHDTMD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 196.3, ALogP 2.6, HBA 4, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): CCNC(=S)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
InChIKey: WILMZTRFGGFHHO-ACIOBRDBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 H493R mutant (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.62, ALogP 5.3, HBA 1, HBD 2, PSA 24.06, QED 0.7
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(Cl)cnc5[nH]4)cn3)cn2)CC1
InChIKey: SYELHBOQFOZOTM-UJKQEGAGSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 463.93, ALogP 5.15, HBA 6, HBD 2, PSA 113.88, QED 0.41
Compound (SMILES): CC1CCCC2(C1)NC(=O)N(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: RHOCPQDYVNIVHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 408.48, ALogP 0.45, HBA 5, HBD 3, PSA 138.67, QED 0.61
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccn3)c2)[C@@H](c2ccc(F)cc2)O1
InChIKey: BQEDZOWUAYSDQU-WOJBJXKFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5A transfected in HEK293 cell membranes after 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 359.36, ALogP 3.54, HBA 4, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1C(Nc1ccc3ccccc3c1)CC2
InChIKey: ZVYQOCJLZYXAKO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 420.52, ALogP 5.23, HBA 6, HBD 1, PSA 60.56, QED 0.43
Compound (SMILES): O=C(CCC1CCC(c2ccccc2)CC1)N1CCCC1
InChIKey: BRBQUWLNVGOOHO-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 285.43, ALogP 4.36, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Cl.Cn1cc2c(nc(NCCCN)n3nc(-c4ccco4)nc23)n1
InChIKey: GLIYYOHIKJVNPG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 312.34, ALogP 1.03, HBA 9, HBD 2, PSA 112.09, QED 0.53
Compound (SMILES): CCCCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2ccccc21
InChIKey: CJYYPZJJGLDCDK-CLCOLTQESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 392.45, ALogP 5.65, HBA 3, HBD 0, PSA 34.36, QED 0.52
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c([C@H]2C[C@@H]2C(C)(C)O)cn1
InChIKey: OTYIASMQWWGGNE-HIFRSBDPSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ and 4% HSA by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 356.43, ALogP 3.2, HBA 5, HBD 3, PSA 96.37, QED 0.76
Compound (SMILES): CN1CCc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O
InChIKey: VGEVSSOFAJPIPC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Biological Assay: Kinase activities were assayed using the Transcreener-Fluorecescence polarization platform (BelBrook Labs, Madison, Wis., USA) that measures amounts of the reaction product, ADP. The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over the course of a 90 min incubation, which resulted in 10-12% conversion of the starting ATP to ADP. Final IRAK4 assay conditions were 1.25 nM IRAK4; 125 uM ATP; 10 uM MgCl2; 125 uM peptide in reaction buffer (25 mM HEPES (pH7.4); 2 mM Dithiothreitol; 0.015% Brij-35; and 0.5% dimethyl sulfoxide. The IRAK1 activity was optimized similarly, yielding final assay conditions of 3 mM IRAK1; 62.5 uM ATP; 5 uM MgCl2, and 62.5 uM IRAK1 peptide in reaction buffer for 60 min.Assays of compounds for kinase inhibition were performed using inhibitors serially-diluted in dimethyl sulfoxide, which was accomplished with a LabCyte Echo 555 liquid dispenser. 384 well assay plates spotted with compound received 4 ul of a 2× substrate (ATP+peptide) mix in reaction buffer, followed by 4 ul of 2× enzyme diluted in reaction buffer. Reactions were halted at 60 (IRAK1) or 90 (IRAK4) min by addition of 6 ul of detection buffer, containing EDTA (40 nM final concentration), 0.95 ug of the ADP-binding antibody ADP2, ADP tracer (3 nM final concentration), and 25 uM HEPES. Following a 1 hr incubation, fluorescence polarization of the ADP2-antibody TRACER complex was read on a Tecan M1000 plate reader using a 635/20 excitation filter in combination with a 670/20 emission filter.
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 406.45, ALogP 1.45, HBA 7, HBD 1, PSA 92.07, QED 0.71
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SCC12CC(F)(F)C2
InChIKey: NHIZASHNRARLRK-GOSISDBHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 469.46, ALogP 3.87, HBA 7, HBD 2, PSA 102.49, QED 0.64
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JNHNGHLXGCMBAF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 536.4, ALogP 1.97, HBA 8, HBD 1, PSA 125.67, QED 0.43
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)C(CC)CC
InChIKey: CBCOCXRADCIVRP-DMTNHVFBSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 760.79, ALogP 3.2, HBA 11, HBD 6, PSA 268.18, QED 0.04
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccccc2F)c1
InChIKey: HYSIPLFQMVCLCZ-LJQANCHMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.49, ALogP 3.34, HBA 4, HBD 3, PSA 98.74, QED 0.16
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCCOc1ccc3c(C)c(C)c(=O)oc3c1)CC2
InChIKey: KKHBQYDECRQPOM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 451.56, ALogP 5.03, HBA 6, HBD 0, PSA 61.14, QED 0.34
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(C(F)(F)F)cc12
InChIKey: OXYHUBVDQBPAQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor expressed in CHOK1 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 279.26, ALogP 4.07, HBA 2, HBD 1, PSA 33.61, QED 0.75
Compound (SMILES): CC[C@@]12CCCN3CCc4c([nH]c5ccccc45)[C@]31N(Cc1cn(Cc3ccccc3)nn1)C(=O)C2
InChIKey: RASNSQALOJWHCP-URLMMPGGSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human Gs/Gi/o-coupled CHRM4 expressed in CHOK1 cells assessed as inhibition in acetylcholine-induced beta-arrestin 2 recruitment incubated for 30 mins followed by acetylcholine addition and measured after 90 or 180 mins by pathhunter beta-arrestin assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.62, ALogP 4.44, HBA 5, HBD 1, PSA 70.05, QED 0.46