lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(Nc2nc(-c3ccccn3)nc3ccccc23)c1
InChIKey: SIWYSWSIERHBPM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 (unknown origin) ATPase activity expressed in baculovirus infected high five cell membranes by ascorbic acid/ammonia molybdate reaction-based colorimetric analysis
Measurement: EC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 323.36, ALogP 4.31, HBA 5, HBD 1, PSA 74.49, QED 0.61
Compound (SMILES): Cc1csc2c(-n3nc(Nc4ccc(N5CCN(C6CC7CCC6C7)CC5)cc4)nc3N)nc(Cl)nc12
InChIKey: HLRDOMFIYHUBLJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated VEGFR2 phosphorylation at Y165 residues in HUVEC preincubated for 1 hr followed by VEGF addition measured after 5 mins by Western blot analysis
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 536.11, ALogP 4.87, HBA 10, HBD 2, PSA 101.02, QED 0.35
Compound (SMILES): CN1CCc2c(sc3c2c2ncnn2c(=O)n3Cc2ccc(Cl)cc2)C1
InChIKey: AXPVGJNPJSMCLA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A1 (unknown origin) assessed as decrease in FAM-cAMP hydrolysis after 1 hr by IMAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.88, ALogP 2.8, HBA 7, HBD 0, PSA 55.43, QED 0.53
Compound (SMILES): CN1C(=O)[C@H](CCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: HRAWNHBGQQZVKN-WUXKFAKNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 741.89, ALogP 0.62, HBA 8, HBD 8, PSA 236.07, QED 0.08
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCNC(=O)c2cc3ccccc3[nH]2)C1
InChIKey: NNSVOPTWCBGCJU-HSZRJFAPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 487.65, ALogP 4.54, HBA 5, HBD 2, PSA 75.06, QED 0.31
Compound (SMILES): CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(/C=C(/C)CO)C5=O)C3=O)C=CC(C)(C)O2
InChIKey: VMEJXXPALFSRHQ-JVALTROYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate by Dixon plot analysis
Measurement: Ki = 29260 nM (pChEMBL 4.53000020980835)
Descriptors: MW 532.63, ALogP 5.03, HBA 7, HBD 2, PSA 102.29, QED 0.52
Compound (SMILES): Nc1nc(N)c2c(OCC3CCOCC3)cccc2n1
InChIKey: KLAXDTNWQAQFLU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.32, ALogP 1.6, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MWBHBZAMHXOALF-MOROJQBDSA-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 526.25
Compound (SMILES): CCCn1c(OC2CCC(O)C2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: PNEYYIGJYQFLFP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in HEK293 cells assessed as reduction in CPA-mediated inhibition of forskolin-stimulated cAMP level preincubated for 15 mins followed by CPA treatment for 15 mins and subsequent addition of forskolin measured after 30 mins by HTRF assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 346.43, ALogP 2.48, HBA 6, HBD 2, PSA 93.03, QED 0.87
Compound (SMILES): Cc1ccc(N2CCN(c3ccc([C@H]4CN(Cc5c(C)cccc5F)C[C@@H]4N(C)C)cc3)CC2)cc1
InChIKey: HQBMSMBIYOZVFJ-VEEOACQBSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 486.68, ALogP 5.3, HBA 4, HBD 0, PSA 12.96, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: QEPJRHCJSLUZAD-UDQMZMDLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins
Measurement: EC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1508.75
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N1CCCC(O)CC1
InChIKey: OBUFCLXOXFTCTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.49, ALogP 4.26, HBA 4, HBD 1, PSA 53.43, QED 0.74
Compound (SMILES): Cl.NCCCN1N=C(CCc2nc3ccccc3s2)c2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: CXUBQIIGTITRNF-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 545.71, ALogP 7.09, HBA 5, HBD 1, PSA 74.82, QED 0.21
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCC(N4CCCC4=O)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: SNPPCMHDNMNCGR-IAPPQJPRSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 478.66, ALogP 4.25, HBA 4, HBD 0, PSA 30.03, QED 0.62
Compound (SMILES): CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccco3)c2C(=O)O)CO1
InChIKey: JRESKKYMJSHZPR-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 380.45, ALogP 3.02, HBA 6, HBD 3, PSA 100.8, QED 0.7
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CC[C@@H](O)CC2)cc1F
InChIKey: RVDMLRAYMNKJCP-PHIMTYICSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 419.93, ALogP 3.7, HBA 6, HBD 3, PSA 91.32, QED 0.66
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(O)cc4)c[nH]c3n2)c(OC)c1
InChIKey: OXCFCJRGJSKSOZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Radioactivity Based Kinase Assay: The kinase activity is measured using a radioactivity based kinase assay, which measures the incorporation of a radioactively labeled phosphate moiety (for example, 33P labeled phosphate) into a substrate, for example, a peptide substrate. Reduced levels of radioactively labeled phosphate incorporation into the substrate indicates inhibition of kinase activity. In another embodiment, the kinase activity is measured using a time-resolved-fluorescence resonance energy transfer (TR-FRET) based kinase assay, which measures loss of fluorescence as a result of substrate phosphorylation, for example, a peptide substrate (see for example Invitrogen Z'-Lyte Assay®). Increased levels of fluorescence indicates inhibition of kinase activity. In another embodiment, the kinase activity is measured using a competitive tracer binding assay (for example, Invitrogen Lanthascreen® Eu binding assay), which measures fluorescence as a result of tracer binding (for example ATP site binding). Reduced fluorescence indicates displacement of tracer binding, which indicates inhibition of kinase activity.
Measurement: IC50 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 473.53, ALogP 4.76, HBA 7, HBD 4, PSA 121.39, QED 0.31
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(NCCCO)cnc3-c3cc(F)ccc3O)cc12
InChIKey: BZERMWHEQZQJAB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.43, ALogP 4.24, HBA 5, HBD 4, PSA 94.06, QED 0.37
Compound (SMILES): CCn1cc(-c2ccc3c(c2)nc(CCc2ccccc2)n3CCN2CCOCC2)ccc1=O
InChIKey: VJPNDTGRCJSOKE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 456.59, ALogP 4, HBA 6, HBD 0, PSA 52.29, QED 0.4
Compound (SMILES): Nc1nc(-c2ccc(OCC3CC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: VLIHIKUSLSDZHS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.42, ALogP 2.92, HBA 7, HBD 1, PSA 87.44, QED 0.58
Compound (SMILES): COCCOc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.NC(CO)(CO)CO
InChIKey: NCBDMYGIOLWFOE-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 315.71, ALogP 1.75, HBA 6, HBD 1, PSA 90.9, QED 0.78
Compound (SMILES): C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1
InChIKey: PUIXMSRTTHLNKI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 in HUVEC assessed as reduction in FGF2-induced ERK phosphorylation preincubated for 60 mins followed by FGF2 stimulation for 10 mins by AlphaScreen assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 561.47, ALogP 3.54, HBA 9, HBD 1, PSA 101.82, QED 0.4
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: RIQACLQMPHPJFB-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:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 528.62, ALogP 3.17, HBA 9, HBD 1, PSA 123.88, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nnnn2CCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: FMUSTPSFDOKRPZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of re-uptake of [3H]-NE at human NET expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 392.46, ALogP 3.2, HBA 7, HBD 0, PSA 89.98, QED 0.45
Compound (SMILES): CSc1ccc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2)cn1
InChIKey: QHZORJNFWVSPCR-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 453.61, ALogP 3.81, HBA 7, HBD 1, PSA 65.9, QED 0.55
Compound (SMILES): N#Cc1ccc(Nc2nccc(OCc3cccc(C#N)c3)n2)cc1
InChIKey: SZIVMYOSHJJAJI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 > 4100 nM (pChEMBL 5.38700008392334)
Descriptors: MW 327.35, ALogP 3.54, HBA 6, HBD 1, PSA 94.62, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cn[nH]c2)c1
InChIKey: QSXJPKAFWYPCKO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) as substrate measured after 2 hrs in presence of [33gammaP]ATP by P18 ion exchange chromatographic method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 576.62, ALogP 5.66, HBA 5, HBD 3, PSA 93.36, QED 0.26
Compound (SMILES): FC(F)(F)c1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc6[nH]ccc56)nc(N5CCOCC5)c4s3)C[C@H]1CC2
InChIKey: LDJGDAAJDXCPEX-HXOBKFHXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 594.67, ALogP 5.3, HBA 9, HBD 1, PSA 87.99, QED 0.3
Compound (SMILES): CC(=O)Nc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIKey: LRVVBPZHOLIFKZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.51, ALogP 5.32, HBA 6, HBD 2, PSA 92.69, QED 0.37
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCc2ccc(F)cc2)c1
InChIKey: QPZNYFVGAACKOW-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 273.26, ALogP 3.65, HBA 3, HBD 0, PSA 52.37, QED 0.62
Compound (SMILES): Nc1nc(-c2cccc(O)c2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: KRTWVDXLRBRAQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 incubated for 15 mins by stopped- flow CO2 hydrase assay method
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 319.32, ALogP 1.83, HBA 7, HBD 2, PSA 98.44, QED 0.59
Compound (SMILES): N=C1NCCN1CCc1ccccc1
InChIKey: WXQIMMHGALOIQP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 189.26, ALogP 1.07, HBA 1, HBD 2, PSA 39.12, QED 0.75
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(O)c(F)c1
InChIKey: RDPOPDPPURGNLZ-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 = 1517.7 nM (pChEMBL 5.820000171661377)
Descriptors: MW 216.22, ALogP 2.41, HBA 3, HBD 1, PSA 48.95, QED 0.8
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C12CC3CC(CC(C3)C1)C2
InChIKey: OSYZZQUHPRJBMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 634.63, ALogP 7.12, HBA 3, HBD 1, PSA 100.48, QED 0.24
Compound (SMILES): CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2
InChIKey: DVOYWPOAKURLSC-SXBSBRFQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate by Dixon plot analysis
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 546.62, ALogP 5.12, HBA 7, HBD 2, PSA 119.36, QED 0.39
Compound (SMILES): NC(=O)c1cnc(SC2CCCNC2)c2cc(-c3ccccc3)sc12
InChIKey: YELZIMYSGBRSRC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 369.51, ALogP 3.91, HBA 5, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): CC(C)N1CCN(c2ccc3c(c2)[C@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: OMMWMKQWLHMORU-PXDATVDWSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells in presence of (+)-pentazocine by PDSP assay
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 419.57, ALogP 4.79, HBA 4, HBD 0, PSA 36.02, QED 0.71
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCc3cc4ccccc4s3)c2)nc(C(F)(F)F)c1
InChIKey: ATVYUGGFTFHRQN-UHFFFAOYSA-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 measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 457.48, ALogP 5.5, HBA 5, HBD 2, PSA 77.24, QED 0.4
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccn(C)c(=O)c2)C3=O)ccc2c1COC2=O
InChIKey: SOKGYPKUMWZCSS-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 451.52, ALogP 1.92, HBA 7, HBD 1, PSA 92.08, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)n1cc(C[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c2ccccc21
InChIKey: BJBWVOBOLAGWJS-DEOSSOPVSA-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 465.55, ALogP 5.83, HBA 5, HBD 1, PSA 72.69, QED 0.41
Compound (SMILES): CCc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: LFEYXCXOYJHQMW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated with arachidonic acid for 2 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.27, ALogP 5.7, HBA 2, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): Cl.O=C(O)c1cccc(C[C@H]2CN[C@H](C(=O)O)C2)c1
InChIKey: CKXCBIORMPEYNF-XQKZEKTMSA-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 249.27, ALogP 0.99, HBA 3, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): Cc1cncc(Cc2ccc(S(=O)(=O)c3ccccc3)nc2)c1
InChIKey: TZVJMEQBTCGBMM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 324.41, ALogP 3.21, HBA 4, HBD 0, PSA 59.92, QED 0.74
Compound (SMILES): Nc1nc(Cl)c2cnn(Cc3cc4c(cc3Br)OCO4)c2n1
InChIKey: BIABSXPPEYWVER-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC3-labeled PU-H71 binding to recombinant HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 382.61, ALogP 2.6, HBA 7, HBD 1, PSA 88.08, QED 0.69
Compound (SMILES): O=C(O)C[C@@H]1CCCN1c1ccc(OCc2ccc(Cl)cc2Cl)cn1
InChIKey: DKJOCNYBJXKBFL-AWEZNQCLSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 381.26, ALogP 4.41, HBA 4, HBD 1, PSA 62.66, QED 0.8
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1
InChIKey: WANIDIGFXJFFEL-SANMLTNESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.57, ALogP 4.06, HBA 8, HBD 0, PSA 102.98, QED 0.26
Compound (SMILES): COc1ccc(OCC2c3ccc(OCC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: VOLDDLWTNMBMID-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 480, ALogP 6.2, HBA 4, HBD 0, PSA 48, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2CC=C[C@H]3CCN(Cc4ccccc4F)C(=O)[C@@H]23)cc1C(F)(F)F
InChIKey: JMIJHHCCJXAAIY-XWFZLUIHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: Ki = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 460.47, ALogP 5.33, HBA 2, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: UGNRHGQTUACYOI-PFHKOEEOSA-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 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 516.25
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C3=O)c(C(=O)O)c1
InChIKey: IVUBKJFQOXVRSQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 507.52, ALogP 2.43, HBA 6, HBD 3, PSA 163.94, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3[C@H]2c2ccccc2)cc1
InChIKey: UBKCMPKCMMEDIG-OAQYLSRUSA-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 424.48, ALogP 2.53, HBA 5, HBD 3, PSA 120.93, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: VLHRNMSUNLFBOW-GCXHJFECSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(F)c(F)c2)cc1
InChIKey: MXTFYLVHJCXLKY-KRXBUXKQSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 338.34, ALogP 2.26, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): Cl.O=C(O)c1cc([C@H]2CCN[C@@H]2C(=O)O)ccc1Br
InChIKey: NXAYZLNELKIUOC-QJVKKXMWSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-KA from recombinant homomeric rat GluK2 (V,C,R)a receptor expressed in baculovirus infected Sf9 insect cell membranes by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 314.13, ALogP 1.68, HBA 3, HBD 3, PSA 86.63, QED 0.79
Compound (SMILES): Cn1c(=O)c(CCC(=O)O)nc2ccccc21
InChIKey: JIXBAXULUJSRDR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Displacement of N-terminal FITC-labeled RLRGG from N-terminal AviTag/C-terminal His6-tagged HDAC6 ZnF-UBD (unknown origin) expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence polarization assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 232.24, ALogP 0.95, HBA 4, HBD 1, PSA 72.19, QED 0.85
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: SFGAMHAXMGIWOF-IQBDGJDESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1529.8
Compound (SMILES): COCCNC(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: OQVZEOQBVKUEDQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) expressed in HEK293 cells co-expressing TCF/LEF luciferase plasmid assessed as reduction in wnt3a ligand-induced Wnt-dependent increase in beta-catenin preincubated for 1 hr followed by wnt3a ligand stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 363.38, ALogP 1.79, HBA 8, HBD 2, PSA 106.33, QED 0.5
Compound (SMILES): Cl.Cl.NC(N)=N/C(N)=N/Cc1cccc(Br)c1
InChIKey: UFSGEXYUCLNFDW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 270.13, ALogP 0.54, HBA 1, HBD 3, PSA 102.78, QED 0.54
Compound (SMILES): CC(CC(=O)N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O)c1ccccc1
InChIKey: HZDAQXMGNYLXAY-JWIMYKKASA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 in human SH-SY5Y cells assessed as reduction in MDM4 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 461.56, ALogP 4.27, HBA 5, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): CCCNC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccccc3)cc2NC1=O
InChIKey: MDXBPTFCJUBGJD-RUZDIDTESA-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 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 587.68, ALogP 4.06, HBA 7, HBD 4, PSA 138.1, QED 0.24
Compound (SMILES): C[C@H](OCc1ccccc1)[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: UZHILJDZNOKUEH-JTSKRJEESA-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 370.45, ALogP 4.45, HBA 3, HBD 1, PSA 50.69, QED 0.72
Compound (SMILES): CCCSC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: ABXYYILULHRPPW-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 388.57, ALogP 5.95, HBA 4, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): CCCCCCn1c(=O)c2c(nc3cc(OC)ccn32)n(Cc2ccccc2)c1=O
InChIKey: MOHVRLOQLCSAFK-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 406.49, ALogP 3.45, HBA 7, HBD 0, PSA 70.53, QED 0.42
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NCc2ccccc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: LIPLZRHNAQDECM-VSBZFQJLSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.32, ALogP 0.28, HBA 4, HBD 4, PSA 112.65, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ADVMJOYNQRNHGW-VTWSTLNFSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1237.48
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1cc(N3CCN(C4CCCC4)CC3)ccc12
InChIKey: QAFQNYQSHKJJPP-AJTFRIOCSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells in presence of (+)-pentazocine by PDSP assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 445.61, ALogP 5.32, HBA 4, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): O=C(c1ccccn1)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
InChIKey: KNSLIIDKGDUTAR-OFPFPLLESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human recombinant DOR expressed in CHO cell membranes
Measurement: Ki = 0.458 nM (pChEMBL 9.34000015258789)
Descriptors: MW 455.6, ALogP 4.01, HBA 4, HBD 1, PSA 56.67, QED 0.76
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)nc32)C1
InChIKey: YWLUCSVUFCDSNZ-QFIPXVFZSA-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 656.69, ALogP 5.1, HBA 8, HBD 1, PSA 97.38, QED 0.35
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN3CCCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2OC)nn1
InChIKey: QUFMZNYDEPSZLF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 645.8, ALogP 4.37, HBA 10, HBD 3, PSA 137.84, QED 0.15
Compound (SMILES): O=C(NCCCc1cc(F)cc(F)c1)c1cc2ccc(O)cc2oc1=O
InChIKey: VHBFRXWQXCNSTM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human AKR1B1 using pyridine-3-aldehyde as substrate
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 359.33, ALogP 3.14, HBA 4, HBD 2, PSA 79.54, QED 0.54
Compound (SMILES): Cc1cccc(CN2CCc3[nH]c(-c4ccnc(NC5CCOCC5)n4)cc3C2=O)n1
InChIKey: IYYIFHJQDSMTKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated RSK levels
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 418.5, ALogP 2.96, HBA 6, HBD 2, PSA 96.03, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2ncc(OC)s2)=NC1c1ccc(F)cc1Br
InChIKey: MGPACXDLGFBCJB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 539.43, ALogP 3.29, HBA 9, HBD 1, PSA 85.28, QED 0.54
Compound (SMILES): Cc1c(C(=O)Nc2ccc(C(F)(F)F)cn2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: JMGFWSMPUFUROT-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 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 667.42, ALogP 7.48, HBA 7, HBD 1, PSA 103.18, QED 0.15
Compound (SMILES): CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC2CCCCC2)c1
InChIKey: KZJKTDHDRFRRBI-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 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 393.48, ALogP 2.76, HBA 6, HBD 2, PSA 91.34, QED 0.77
Compound (SMILES): CN1CCN(NC(=O)CN2C(=O)/C(=C/c3c(Cl)ccc(Cl)c3Cl)SC2=S)CC1
InChIKey: GTHJLNHVDYJCCB-JYRVWZFOSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 479.84, ALogP 3.13, HBA 6, HBD 1, PSA 55.89, QED 0.41
Compound (SMILES): CNCCN1CC(NCc2cccc(-c3ccccc3)c2)C1
InChIKey: PKUZYKBLICNLDH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of methyl transfer activity of PRMT6 (unknown origin) using 3H-SAM as cofactor and biotin labeled peptide substrate by scintillation proximity assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 295.43, ALogP 2.35, HBA 3, HBD 2, PSA 27.3, QED 0.82
Compound (SMILES): O=c1c(-c2cccc([N+](=O)[O-])c2)nc2ccccc2n1Cc1ccccc1
InChIKey: RFSSTKPLMNAJTF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in forskolin-stimulated basolateral membrane permeabilized FRT cells assessed as increase in short-circuit current amplitude after 30 mins by voltage clamp method
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 357.37, ALogP 4.02, HBA 5, HBD 0, PSA 78.03, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCc2c(nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn23)C1
InChIKey: LIUSADRVCKXVIA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 430.49, ALogP -0.08, HBA 10, HBD 1, PSA 131.84, QED 0.61
Compound (SMILES): COc1cccc(Nc2ncc3c(n2)N(C2CCN(C(=O)/C=C/CN(C)C)CC2)C(=O)N(c2c(Cl)c(OC)cc(OC)c2Cl)C3)c1
InChIKey: MKEGPZIMUWZUKO-JXMROGBWSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human recombinant His-tagged FGFR3 cytoplasmic domain (399 to 806 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 7.15 nM (pChEMBL 8.149999618530273)
Descriptors: MW 670.6, ALogP 5.61, HBA 9, HBD 1, PSA 112.6, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)CC(SCCc1cnccn1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: VBSIMNWXEQHINE-XACDURMXSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1205.4
Compound (SMILES): CCc1cc(CNC)cc(OCc2ccc3ccc(N)nc3c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VMMDKHRJZZWPCK-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 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 321.42, ALogP 3.68, HBA 4, HBD 2, PSA 60.17, QED 0.73
Compound (SMILES): Cc1nc(N)nc(N[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cc[nH]n2)C2CC2)c1C#N
InChIKey: MRAHKNXHGSOFEN-KRWDZBQOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 447.89, ALogP 2.88, HBA 9, HBD 3, PSA 151.19, QED 0.42
Compound (SMILES): CC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC#N)c2)n1
InChIKey: KSJNUONZFOXVOM-OAQYLSRUSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.46, ALogP 2.85, HBA 10, HBD 1, PSA 145.22, QED 0.5
Compound (SMILES): N#CC1=C(NC(=O)CN2CCN(c3ccccc3)CC2)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Cl)cc1
InChIKey: WPTNPVCIRQAMFJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate measured for 6 mins by Ellman's method
Measurement: IC50 = 89200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 553.02, ALogP 4.64, HBA 7, HBD 1, PSA 98.81, QED 0.36
Compound (SMILES): CCCCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: FJRJLQWNWPJFCU-VYYPKGNMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 502, ALogP 2.61, HBA 10, HBD 3, PSA 122.39, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(Nc4cccc(F)c4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: JLPBXDBUHXLBON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 517.61, ALogP 5.32, HBA 7, HBD 4, PSA 97.55, QED 0.2
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N[C@@H](C)Cn2cc(-c3ccc(F)cn3)cn2)c1
InChIKey: AFBNEJUAFDQQST-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 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 405.44, ALogP 2.79, HBA 7, HBD 1, PSA 90.52, QED 0.53
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@H](CCCC(=O)OC)C(=O)NO)S3)cc(OCC)c1
InChIKey: BWXSCKRJCSFYMF-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as inhibition of LPS-stimulated TNFalpha production
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 533.65, ALogP 4.01, HBA 10, HBD 3, PSA 118.59, QED 0.15
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: OUNKXHZNGYZMNG-ZPAWJIGKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 882.8, ALogP 3.33, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): COC(=O)c1cccc(NC(=O)CCOc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIKey: FLLJXWXMLLAKKZ-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Competitive inhibition of human MDH2 using oxaloacetic acid as substrate in presence of NADH after 30 mins by double reciprocal plot analysis
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 411.54, ALogP 5.59, HBA 4, HBD 1, PSA 64.63, QED 0.57
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)O
InChIKey: TWIRHPORFCSGEQ-RKVOSHEXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human recombinant tachykinin NK2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 749.86, ALogP -1.46, HBA 10, HBD 10, PSA 295.45, QED 0.06
Compound (SMILES): NCc1ccnc(Cl)c1
InChIKey: GGHCWJWUOSNCSK-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: B5DF27
Assay: Inhibition of full length recombinant rat LOXL2 expressed in CHO cells assessed as reduction in H2O2 production using DAP as substrate preincubated for 2 hrs followed by substrate addition measured every 2 minutes for 50 minutes in presence of BSA by Amplex red dye based fluorescence assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 142.59, ALogP 1.19, HBA 2, HBD 1, PSA 38.91, QED 0.6
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(-c4nnn[nH]4)c3)c(=O)c3cc(OCC4CCC4)ccc31)OCO2
InChIKey: VQKDQUCIEIPABF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity at ETB receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 1435 nM (pChEMBL 5.840000152587891)
Descriptors: MW 593.64, ALogP 4.99, HBA 9, HBD 2, PSA 141.45, QED 0.23
Compound (SMILES): Cc1cc(C)n(C[C@H]2O[C@@H](n3cnc4c(NC5CC6CCC5C6)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: CXQNHVMLQKJWTA-YTUIEBAKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 473.97, ALogP 2.21, HBA 10, HBD 3, PSA 123.14, QED 0.48
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(C(=O)c2cc[nH]n2)CC1
InChIKey: WMAPEFUXYDYFJE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) expressed in HEK293 cells co-expressing TCF/LEF luciferase plasmid assessed as reduction in wnt3a ligand-induced Wnt-dependent increase in beta-catenin preincubated for 1 hr followed by wnt3a ligand stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 468.48, ALogP 1.74, HBA 9, HBD 2, PSA 137.3, QED 0.41
Compound (SMILES): Cc1nc(COc2nc(N)nc3ccn(Cc4ccccn4)c23)no1
InChIKey: IDAXSJSJUWMJSI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.34, ALogP 1.73, HBA 9, HBD 1, PSA 117.77, QED 0.58
Compound (SMILES): Fc1ccc2sc3c(c2c1)CCN(Cc1c[nH]cn1)C3
InChIKey: LTAXPWDTMINWRK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of CYP17 in Sprague-Dawley rat testes microsomes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/Ms analysis
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 287.36, ALogP 3.32, HBA 3, HBD 1, PSA 31.92, QED 0.78