lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc(C(=O)c2ccccc2)cc2c1OCC2(C)C
InChIKey: YFUHWDPSKXJUAK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the concentration (in uM) to inhibit 50% of 5-Lipoxygenase (5-LOX) and is expressed in IC50.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.42, ALogP 4.89, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): C[C@@H]1C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: QXMSVDRZXCYHTI-SRCQZFHVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 296.46, ALogP 4.45, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): CN1C[C@H](C(=O)Nc2nccs2)C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]21
InChIKey: OYWXVFDTIHNXDL-QGPMSJSTSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 408.57, ALogP 4.52, HBA 4, HBD 2, PSA 61.02, QED 0.66
Compound (SMILES): C#CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: LMLIBGCGVNECIP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 298.43, ALogP 4.64, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl
InChIKey: DNBXGTICJYDFDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 320.18, ALogP -0.13, HBA 5, HBD 3, PSA 146.34, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CCC2)cc1
InChIKey: GJGZQTGPOKPFES-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.4, ALogP 4.32, HBA 2, HBD 0, PSA 34.14, QED 0.84
Compound (SMILES): c1cc2c3c(c1)OC(C1=NCCN1)CN3CC2
InChIKey: CRDZGGCGDUSBFI-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 229.28, ALogP 0.81, HBA 4, HBD 1, PSA 36.86, QED 0.77
Compound (SMILES): CN1CC(C2=NCCN2)Oc2ccc(F)cc21
InChIKey: JMXUOJSCQIKAFV-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 235.26, ALogP 1.02, HBA 4, HBD 1, PSA 36.86, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)OC(C1=NCCN1)CN2C
InChIKey: NMIOWUYTWNFIQG-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 231.3, ALogP 1.19, HBA 4, HBD 1, PSA 36.86, QED 0.79
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCC(=O)O)c1OC
InChIKey: ZKQGKWNKNGLJIB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Binding affinity against Dihydrofolate reductase of rat liver
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 334.33, ALogP 0.71, HBA 8, HBD 3, PSA 142.81, QED 0.67
Compound (SMILES): c1ccc(-c2ncc[nH]2)cc1
InChIKey: ZCUJYXPAKHMBAZ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 144.18, ALogP 2.08, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): c1ccc(CCC2=NCCN2)cc1
InChIKey: CPMMXSDLEOJRHI-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 in rat pheochromocytoma cells
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 174.25, ALogP 1.62, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): Cc1cccc2c1OC(C1=NCCN1)CN2C
InChIKey: BGCYQKUTUDBVPZ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 231.3, ALogP 1.19, HBA 4, HBD 1, PSA 36.86, QED 0.79
Compound (SMILES): Cc1ccc2c3c1CCCN3CC(C1=NCCN1)O2
InChIKey: MBCWQFFIZUQOAP-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 257.34, ALogP 1.51, HBA 4, HBD 1, PSA 36.86, QED 0.83
Compound (SMILES): Nc1nc(Nc2cccc(Cl)c2)n[nH]1
InChIKey: RPFUCBPCSIJVSM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 209.64, ALogP 1.78, HBA 4, HBD 3, PSA 79.62, QED 0.7
Compound (SMILES): CN1C[C@H](C(=O)Nc2nccs2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: FARIHHBFWQQJLW-XNRPHZJLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 352.46, ALogP 3.22, HBA 4, HBD 2, PSA 61.02, QED 0.74
Compound (SMILES): CN1C[C@H](C(=O)Nc2nccs2)C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]21
InChIKey: ZPSZJXUFHHHORF-IDHHARJASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 408.57, ALogP 4.52, HBA 4, HBD 2, PSA 61.02, QED 0.66
Compound (SMILES): CC(Oc1ccccc1)C1=NCCN1
InChIKey: MDFFTELFADBPIZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2B receptor expressed in CHO cells
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 190.25, ALogP 1.46, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): c1ccc(-c2ccccc2OCC2=NCCN2)cc1
InChIKey: BPRZPBVOIULUSI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity of compound towards human Alpha-1B adrenergic receptor expressed in rat fibroblast membranes
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 252.32, ALogP 2.73, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): CN1CC(C)(C2=NCCN2)Oc2ccccc21
InChIKey: WBVNAGISCJISQM-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 231.3, ALogP 1.28, HBA 4, HBD 1, PSA 36.86, QED 0.79
Compound (SMILES): CN1C[C@H](CNC(=O)c2ccccc2)C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]21
InChIKey: OJMHZETUZYJZAI-XVWGUNQUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.58, ALogP 4.86, HBA 2, HBD 2, PSA 48.13, QED 0.64
Compound (SMILES): CN1C[C@H](CNC(=O)c2ccccc2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: MJSUQPQBXGYQHP-NYSBEXSLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.47, ALogP 3.56, HBA 2, HBD 2, PSA 48.13, QED 0.75
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: REJFPXMKRRYBSC-UCNVEGJOSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor was evaluated using [3H]-5-CT as radioligand
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.5, ALogP 4.05, HBA 3, HBD 2, PSA 57.36, QED 0.71
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)nn2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: WNVXZCMENBYWES-XNRPHZJLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 381.87, ALogP 3.21, HBA 4, HBD 2, PSA 73.91, QED 0.71
Compound (SMILES): CC(=O)NC(=S)NC[C@@H]1C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: LYIXVNJIOYBMOA-JNAXZKDPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 412.6, ALogP 3.44, HBA 3, HBD 3, PSA 60.16, QED 0.66
Compound (SMILES): CC(=O)NC(=S)NC[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: VNRVWDFBQJATNK-XGWLTEMNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 356.5, ALogP 2.14, HBA 3, HBD 3, PSA 60.16, QED 0.72
Compound (SMILES): CC(C)Oc1ccccc1OC(C)C1=NCCN1
InChIKey: YQBKUZKHVPTFOO-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2B expressed in CHO cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 248.33, ALogP 2.24, HBA 4, HBD 1, PSA 42.85, QED 0.87
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)nn2)C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]21
InChIKey: CQMXKYDRFMRPTO-QGPMSJSTSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 437.98, ALogP 4.51, HBA 4, HBD 2, PSA 73.91, QED 0.62
Compound (SMILES): C[C@@H]1C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: FLTZEKITQLGBQU-CDHAZOANSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 296.46, ALogP 4.45, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: HXGXZOPMFRVLIW-KJXAQDMKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 481.69, ALogP 3.94, HBA 4, HBD 2, PSA 71.68, QED 0.66
Compound (SMILES): C[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: VLMZMRDOMOGGFA-WDBKCZKBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 receptor in rat striatum
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 240.35, ALogP 3.15, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CN1C[C@H](CNC(=O)c2ccccc2)C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]21
InChIKey: MOWAUISIARUDCJ-AMHTUMDSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 415.58, ALogP 4.86, HBA 2, HBD 2, PSA 48.13, QED 0.64
Compound (SMILES): CCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: IKICLORDJDWQQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 274.4, ALogP 4.64, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): c1ccc(OCC2=NCCN2)cc1
InChIKey: GRMJZZBFHKTYDJ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 in rat pheochromocytoma cells
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 176.22, ALogP 1.07, HBA 3, HBD 1, PSA 33.62, QED 0.75
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]21
InChIKey: DENVMYPRJDLGGR-BPUDTRNYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 445.61, ALogP 5.35, HBA 3, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): O=Cc1ccc(O)cc1
InChIKey: RGHHSNMVTDWUBI-UHFFFAOYSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of GABA transaminase in rat brain by Kitz-Wilson plot
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 122.12, ALogP 1.2, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): Oc1ccc(O)cc1
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): N=C(N)Nc1cccc(Cl)c1
InChIKey: DWLMIHRZURMFAQ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of human OCT1 expressed in HEK293 cells assessed as decrease in uptake of substrate [3H]MPP+ after 1 min by liquid scintillation counting method
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 169.62, ALogP 1.65, HBA 1, HBD 3, PSA 61.9, QED 0.44
Compound (SMILES): CC(=O)O
InChIKey: QTBSBXVTEAMEQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Dissociation constant for binding to SH2 domain of p56 lck tyrosine kinase
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 60.05, ALogP 0.09, HBA 1, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): c1ccncc1
InChIKey: JUJWROOIHBZHMG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 79.1, ALogP 1.08, HBA 1, HBD 0, PSA 12.89, QED 0.45
Compound (SMILES): CCOC(C)=O
InChIKey: XEKOWRVHYACXOJ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-FR-AMC as substrate measured every 15 sec for 5 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 88.11, ALogP 0.57, HBA 2, HBD 0, PSA 26.3, QED 0.44
Compound (SMILES): c1c[nH]cn1
InChIKey: RAXXELZNTBOGNW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro CYP3A4 Inhibition Assay: Cytochrome P450 is a large and diverse group of enzymes that catalyze the oxidation of organic substances. Some members of the CYP family contribute to the elimination of ATRA by catalyzing its 4-hydroxylation in the mammalian liver and skin, including that of humans as well as swine. Applicant evaluated the potential RAMBA activity of several azoles using pig liver microsomes, a rich source of CYP activity, comprising many different CYP 450 isoforms. Therefore, this approach, while a reasonable way to assess CYP inhibitors with broad activities may or may not be the best way to discover RAMBAs with selectivity for the skin, which has a much more narrow complement of CYP expression. As understanding in this area has progressed, a more specific CYP inhibition assay can be used to provide better predictivity of activity in human skin. Nevertheless, this assay may still be used as a general predictor of overall CYP activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 68.08, ALogP 0.41, HBA 1, HBD 1, PSA 28.68, QED 0.47
Compound (SMILES): Cc1nnc2ccc(-c3cccc(C(F)(F)F)c3)nn12
InChIKey: GUOQUXNJZHGPQF-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for rat GABA-A receptor alpha-6-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.24, ALogP 3.12, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): O=C(O)C(Cl)Cl
InChIKey: JXTHNDFMNIQAHM-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 128.94, ALogP 0.87, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): COc1cc(C=O)ccc1O
InChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 152.15, ALogP 1.21, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): O=C(O)c1ccccc1
InChIKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 122.12, ALogP 1.38, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): Nc1ccc(C(=O)O)cc1
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate assessed as dopachrome formation preincubated for 10 mins followed by protein addition measured after 20 mins by microplate reader analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 137.14, ALogP 0.97, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(Cn2ccnc2)cc1
InChIKey: FLYGQJXMRPZYHQ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat microsomal 17,20-lyase component of P450-17alpha
Measurement: IC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 203.2, ALogP 1.84, HBA 4, HBD 0, PSA 60.96, QED 0.56
Compound (SMILES): Oc1ccc(-n2ccnc2)cc1
InChIKey: CYKCUAPYWQDIKR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 160.18, ALogP 1.58, HBA 3, HBD 1, PSA 38.05, QED 0.69
Compound (SMILES): c1ccc(-c2c[nH]cn2)cc1
InChIKey: XHLKOHSAWQPOFO-UHFFFAOYSA-N
Target: Sterol 14alpha-demethylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP9
Assay: Binding affinity to Mycobacterium tuberculosis His4-tagged recombinant CYP51 substrate binding site expressed in Escherichia coli HMS174(DE3) by UV-visible spectral titration method
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 144.18, ALogP 2.08, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): c1ccc(Cn2ccnc2)cc1
InChIKey: KKKDZZRICRFGSD-UHFFFAOYSA-N
Target: Camphor 5-monooxygenase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P00183
Assay: Inhibition of wild type cytochrome P450cam expressed in Escherichia coli
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 158.2, ALogP 1.93, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): N=C(N)Nc1ccccc1
InChIKey: QRJZGVVKGFIGLI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: log1/Ki value was calculated against Urokinase-type plasminogen activator
Measurement: Ki = 20606.3 nM (pChEMBL 4.690000057220459)
Descriptors: MW 135.17, ALogP 0.99, HBA 1, HBD 3, PSA 61.9, QED 0.4
Compound (SMILES): CC(C)(Cl)CC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: NPNBSWGEGKXDPD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the concentration (in uM) to inhibit 50% of 5-Lipoxygenase (5-LOX) and is expressed in IC50.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.88, ALogP 5.24, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): COc1cc(=O)n2c3c(ccc(C)c13)OC(C1=NCCN1)C2
InChIKey: MFCZDZHWHXEGGK-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 299.33, ALogP 1.08, HBA 6, HBD 1, PSA 64.85, QED 0.9
Compound (SMILES): Cc1cccc2c1N(C)CC(C1=NCCN1)O2
InChIKey: TZBSYCKGTLRGAL-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 231.3, ALogP 1.19, HBA 4, HBD 1, PSA 36.86, QED 0.79
Compound (SMILES): CN1CC(C2=NCCN2)Oc2ccccc21
InChIKey: XUDJUNXWEZQPME-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: In Vitro Alpha-1 adrenergic receptor binding affinity on calf frontal cortex membrane preparation
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 217.27, ALogP 0.89, HBA 4, HBD 1, PSA 36.86, QED 0.76
Compound (SMILES): CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BNMXUFDTDMYUGI-ZILOHOTNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 481.69, ALogP 3.94, HBA 4, HBD 2, PSA 71.68, QED 0.66
Compound (SMILES): COCCN(CCOC)c1nn2c(-c3ccc(OC)cc3)nnc2c2ccccc12
InChIKey: BNPBZINPHDCVFQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 407.47, ALogP 3.05, HBA 8, HBD 0, PSA 74.01, QED 0.42
Compound (SMILES): CC(C)CC(C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: PUZQCAIXBLYSBU-HUUYTVAOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory potency against delta Opioid receptor delta 1 in longitudinal muscle preparation of mouse vas deferens
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 392.5, ALogP 0.43, HBA 5, HBD 5, PSA 133.55, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: YFGBQHOOROIVKG-FKBYEOEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 573.67, ALogP -0.46, HBA 8, HBD 7, PSA 199.95, QED 0.14
Compound (SMILES): O=C(O)C(Cl)(Cl)Cl
InChIKey: YNJBWRMUSHSURL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 163.39, ALogP 1.44, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): c1ccc(-n2ccnc2)cc1
InChIKey: SEULWJSKCVACTH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: null: A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. CYP3A4A is thought to be one of the primary CYP isoforms responsible for retinoic acid metabolism in the skin. Three benchmark agents, liarozole, climbazole, and ketoconazole, were assessed for CYP3A4 inhibition to confirm that the inhibition activity (the IC50 for CYP3A4 inhibition) measured by the assay corresponds to the activity reported by the published literature. The results show that the substituted azole compounds having the specific structure set forth herein are CYP inhibitors, and thus function as RAMBAs.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 144.18, ALogP 1.87, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): CCCCCC(=O)O
InChIKey: FUZZWVXGSFPDMH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 116.16, ALogP 1.65, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCC(=O)O
InChIKey: FERIUCNNQQJTOY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 88.11, ALogP 0.87, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): Cn1ccnc1
InChIKey: MCTWTZJPVLRJOU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Binding affinity to QPCTL (unknown origin) extracted from Escherichia coli BL21 (DE3) assessed as inhibition constant
Measurement: Ki = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 82.11, ALogP 0.42, HBA 2, HBD 0, PSA 17.82, QED 0.44
Compound (SMILES): Oc1ccccc1
InChIKey: ISWSIDIOOBJBQZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 94.11, ALogP 1.39, HBA 1, HBD 1, PSA 20.23, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cccc(O)c1
InChIKey: RTZZCYNQPHTPPL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 139.11, ALogP 1.3, HBA 3, HBD 1, PSA 63.37, QED 0.47
Compound (SMILES): COc1ccccc1O
InChIKey: LHGVFZTZFXWLCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte CA2 esterase activity using 4-nitrophenyl acetate substrate
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 124.14, ALogP 1.4, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): Nc1ccccc1C(=O)O
InChIKey: RWZYAGGXGHYGMB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 137.14, ALogP 0.97, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): c1ccc(CNc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: BGZRYVWWMJHNHC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 4.56, HBA 5, HBD 1, PSA 55.11, QED 0.52
Compound (SMILES): CC1N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: CXDXEQLVIUNPDR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 237.69, ALogP 1.14, HBA 5, HBD 2, PSA 80, QED 0.77
Compound (SMILES): Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
InChIKey: VNFPBHJOKIVQEB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.85, ALogP 5.38, HBA 2, HBD 0, PSA 17.82, QED 0.45
Compound (SMILES): N=C(N)NC(=N)Nc1cccc(Cl)c1
InChIKey: DIHXJZHAIHGSAW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.66, ALogP 1.17, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)Nc1ccccc1
InChIKey: CUQCMXFWIMOWRP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 177.21, ALogP 0.52, HBA 2, HBD 5, PSA 97.78, QED 0.32
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccccc3)n2)cc1
InChIKey: MLNSFBMGRWGGII-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 415.47, ALogP 4.86, HBA 6, HBD 1, PSA 64.86, QED 0.5
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](N)Cc2cncn2C)CC1
InChIKey: GULVVTHHUIIMRL-WUFINQPMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro effective concentration towards human Melanocortin 4 receptor (MC4R) was determined by a SPA-based cAMP assay in melanoma cells
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 559.71, ALogP 2.96, HBA 7, HBD 2, PSA 119.55, QED 0.35
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(C)=O)CC1
InChIKey: LGKJAWXHTMWMPF-FQLXRVMXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro effective concentration towards human Melanocortin 3 receptor (MC3R) was determined by a SPA-based cAMP assay in melanoma cells
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 587.72, ALogP 3.12, HBA 6, HBD 3, PSA 133.49, QED 0.28
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccncc2)cc1
InChIKey: QBACMJFLMUCPNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 322.39, ALogP 3.68, HBA 4, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CCN43)[C@@H]1CC[C@@H]2O
InChIKey: UTDXFFWXJOMGPG-WOYTXXSLSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory activity against human 5-alpha Reductase-1 expressed in DU-145 cells
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 275.39, ALogP 2.49, HBA 3, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): Clc1ccc(-c2ccccc2)cc1
InChIKey: FPWNLURCHDRMHC-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibition of mouse CYP2A5
Measurement: IC50 = 13001.7 nM (pChEMBL 4.889999866485596)
Descriptors: MW 188.66, ALogP 4.01, HBA 0, HBD 0, PSA 0, QED 0.63
Compound (SMILES): Fc1ccc(-c2ncn(CCCN3CCOCC3)c2-c2ccncc2)cc1
InChIKey: ANWALZPQHPAZFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 366.44, ALogP 3.47, HBA 5, HBD 0, PSA 43.18, QED 0.67
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](O)Cc2c[nH]cn2)CC1
InChIKey: PKLZEDVDEGTAFP-KAYWLYCHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro effective concentration towards human Melanocortin-3 receptor (MC3R) was determined by a SPA-based cAMP assay in melanoma cells
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 546.67, ALogP 2.98, HBA 6, HBD 3, PSA 124.62, QED 0.32
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)c2ccccc2)CC1
InChIKey: LNJORQHQDHIPBT-CZNDPXEESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro effective concentration towards human Melanocortin 3 receptor (MC3R) was determined by a SPA-based cAMP assay in melanoma cells
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 649.79, ALogP 4.42, HBA 6, HBD 3, PSA 133.49, QED 0.19
Compound (SMILES): CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12
InChIKey: NWIBSHFKIJFRCO-WUDYKRTCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.33, ALogP -1.65, HBA 8, HBD 3, PSA 146.89, QED 0.41
Compound (SMILES): Cc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1C
InChIKey: YJNZNIAEANFDMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of P38betaMAPK (unknown origin)
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 443.53, ALogP 5.48, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCN4[C@H]3CC[C@]12C
InChIKey: CTJNSIALIOKJJK-QUXXCFOZSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory activity against human 5-alpha Reductase-1 expressed in DU-145 cells
Measurement: IC50 = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 358.53, ALogP 3.66, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CCN43)[C@@H]1CCC2=O
InChIKey: VWYXLVRVZRLBLR-YLVYSCNESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory activity against human 5-alpha Reductase-1 expressed in DU-145 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.39, ALogP 2.58, HBA 3, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): CCO
InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 46.07, ALogP 0, HBA 1, HBD 1, PSA 20.23, QED 0.41
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](N)Cc2c[nH]cn2)CC1
InChIKey: ZQZZWEILEDVQTR-KAYWLYCHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro effective concentration towards human Melanocortin 3 receptor (MC3R) was determined by a SPA-based cAMP assay in melanoma cells
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 545.68, ALogP 2.95, HBA 6, HBD 3, PSA 130.41, QED 0.32
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: VSPFURGQAYMVAN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 338.39, ALogP 2.65, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): O=C(O)c1ccc(O)cc1
InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse recombinant carbonic anhydrase 15 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9320 nM (pChEMBL 5.03000020980835)
Descriptors: MW 138.12, ALogP 1.09, HBA 2, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)CCc2c[nH]cn2)CC1
InChIKey: PKOVYIKOIGUQLU-HHHXNRCGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro effective concentration towards human Melanocortin 3 receptor (MC3R) was determined by a SPA-based cAMP assay in melanoma cells
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 530.67, ALogP 4.01, HBA 5, HBD 2, PSA 104.39, QED 0.37
Compound (SMILES): COc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: VSEXCRCUHFHFTK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.5, ALogP 4.87, HBA 7, HBD 1, PSA 74.09, QED 0.46
Compound (SMILES): Cc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIKey: MYXXRVIYUKHKPI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by fluorescence anisotropy
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 429.5, ALogP 5.17, HBA 6, HBD 1, PSA 64.86, QED 0.47
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-QZTJIDSGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa-opioid receptor (unknown origin)
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: RGWJYCCSHANDCO-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of human recombinant BRDT
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 445.5, ALogP 4.87, HBA 7, HBD 1, PSA 74.09, QED 0.46
Compound (SMILES): C=CCOc1ccccc1OCC(O)CNC(C)C
InChIKey: CEMAWMOMDPGJMB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.35, ALogP 1.99, HBA 4, HBD 2, PSA 50.72, QED 0.67
Compound (SMILES): OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: RFHAOTPXVQNOHP-UHFFFAOYSA-N
Target: Sterol 14alpha-demethylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP9
Assay: Binding affinity to Mycobacterium tuberculosis His4-tagged recombinant CYP51 inhibitor binding site expressed in Escherichia coli HMS174(DE3) by UV-visible spectral titration method
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 306.28, ALogP 0.74, HBA 7, HBD 1, PSA 81.65, QED 0.75
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: AGGOYESCDGTCOY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human Melatonin receptor type 1A stably transfected in human embryonic kidney cells (HEK 293) using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 512.65, ALogP 5.59, HBA 4, HBD 2, PSA 76.66, QED 0.23
Compound (SMILES): Cc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1C
InChIKey: ZPVIXTLWEIXXCD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by fluorescence anisotropy
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 443.53, ALogP 5.48, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl
InChIKey: MVWHGTYKUMDIHL-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 360.88, ALogP 7.27, HBA 0, HBD 0, PSA 0, QED 0.47
Compound (SMILES): Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: UVLWMBRFRAMDOW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by fluorescence anisotropy
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 443.53, ALogP 5.48, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CCN43)[C@@H]1CCC2=O
InChIKey: ABCDBBYVLBHVSH-JKQORVJESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory activity against human 5-alpha Reductase-1 expressed in DU-145 cells
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 273.38, ALogP 2.7, HBA 3, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: NSXBZYDTTKLTOH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT1 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 498.62, ALogP 5.2, HBA 4, HBD 2, PSA 76.66, QED 0.26
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-XFYACQKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XMXHEBAFVSFQEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2 receptor was determined using [ [3H]spiperone radioligand
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 426.49, ALogP 4.83, HBA 6, HBD 0, PSA 64.8, QED 0.38
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCc2ccccc2C1
InChIKey: LUPMVYRKJBZCCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 334.42, ALogP 3.12, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)N2CCc3cc(OC)c(C(F)(F)F)cc32)cc1-c1cccnc1
InChIKey: RCKUMMWWCMFKRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 443.43, ALogP 5.38, HBA 4, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(F)c(C)c(-c3cccnc3)c1)CC2
InChIKey: WZBAGSREBJLWKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 445.42, ALogP 5.82, HBA 3, HBD 1, PSA 54.46, QED 0.52
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(-c3ccccc3)cc(-c3cccnc3)c1)CC2
InChIKey: AQKLFYUGEBTKMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 489.5, ALogP 7.04, HBA 3, HBD 1, PSA 54.46, QED 0.33
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(C)c(-c3cccnc3)c1)CC2
InChIKey: PZNJOBNPOKNKKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 427.43, ALogP 5.68, HBA 3, HBD 1, PSA 54.46, QED 0.59