lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
InChIKey: FHJATBIERQTCTN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: TLR7 Agonist Activity Assay: Engineered human embryonic kidney blue cells (HEK-Blue TLR cells; Invivogen) possessing a human TLR7-secreted embryonic alkaline phosphatase (SEAP) reporter transgene were suspended in a non-selective, culture medium (DMEM high-glucose (Invitrogen), supplemented with 10% fetal bovine serum (Sigma)). HEK-Blue TLR7 cells were added to each well of a 384-well tissue-culture plate (15,000 cells per well) and incubated 16-18 h at 37° C., 5% CO2. Compounds (100 nl) were dispensed into wells containing the HEK-Blue TLR cells and the treated cells were incubated at 37° C., 5% CO2. After 18 h treatment ten microliters of freshly-prepared Quanti-Blue reagent (Invivogen) was added to each well, incubated for 30 min (37° C., 5% CO2) and SEAP levels measured using an Envision plate reader (OD=620 nm). The half maximal effective concentration values (EC50; compound concentration which induced a response halfway between the assay baseline and maximum) were calculated.
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 313.4, ALogP 2.05, HBA 6, HBD 3, PSA 88.99, QED 0.67
Compound (SMILES): C[C@H]1CNCC[C@]1(F)CNC(=O)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: MVPPAPVWAOWBNM-RBZFPXEDSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic M4 receptor expressed in CHO cells
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 378.85, ALogP 4.21, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CC1(C)CC(NC(=O)CO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: LGJVWHPVWBOBEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 491.8, ALogP 6.09, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): CC1(C)CC(NC(=O)C(C)(C)CO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: BRSUJFVKAISEFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 533.88, ALogP 7.11, HBA 4, HBD 2, PSA 71.45, QED 0.37
Compound (SMILES): Cc1nc2c(-c3cccc(N4CCN(C)CC4)c3)cnn2c(N)c1-c1ccc(NC(=O)OCC(C)C)cc1
InChIKey: LVPFKJJHXQHRCM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.65, ALogP 4.91, HBA 8, HBD 2, PSA 101.02, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)OCC(C)C)ccc1-c1cnc2c(-c3cccc(N4CCN(C)CC4)c3)cnn2c1N
InChIKey: SRDCKXVGOFJLJK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 513.65, ALogP 4.91, HBA 8, HBD 2, PSA 101.02, QED 0.38
Compound (SMILES): COc1cc(-c2cnc3c(-c4cccc(N5CCN(C)CC5)c4)cnn3c2N)ccc1NC(=O)OCC(C)C
InChIKey: RZZRUWWETOHEPU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 529.65, ALogP 4.61, HBA 9, HBD 2, PSA 110.25, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5cccc(O)c5)cnc34)cc2)CC1
InChIKey: BMHCYYLFLWTPHZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 400.49, ALogP 3.1, HBA 7, HBD 2, PSA 82.92, QED 0.55
Compound (SMILES): COc1ccccc1/N=C/c1nc(-c2ccccc2)oc1OC(C)=O
InChIKey: BYASTERBUAMEAY-UDWIEESQSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 336.35, ALogP 4.03, HBA 6, HBD 0, PSA 73.92, QED 0.52
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)CCN(C2CC2)CC1
InChIKey: VGQUGXBRZGFKOH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.62, ALogP 3.31, HBA 7, HBD 2, PSA 93.19, QED 0.42
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4ccccc4)CC3)cc2)CCOCC1
InChIKey: BADHAWRYSSJDAG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.55, ALogP 2.9, HBA 6, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1OC(F)(F)F)N1CCC(Oc2ncccn2)CC1
InChIKey: PMWQIIOHOWIEAH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase assessed as [2-3H]trans-1,3-diphenyl propylene oxide hydrolysis by cellular assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 396.37, ALogP 3.13, HBA 5, HBD 1, PSA 76.58, QED 0.84
Compound (SMILES): O=C(NCc1ccccc1OC(F)(F)F)N1CCC(c2ccncc2)C1
InChIKey: QCMYNIHAZUWGBC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase assessed as [2-3H]trans-1,3-diphenyl propylene oxide hydrolysis by cellular assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 365.36, ALogP 3.68, HBA 3, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccncc2)CC1
InChIKey: XBXUBZLJPGESQU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase assessed as [2-3H]trans-1,3-diphenyl propylene oxide hydrolysis by cellular assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 380.27, ALogP 4.14, HBA 3, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): CC1(C)CC(NC(=O)CCO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: CQVVMULTZQAZBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 505.83, ALogP 6.48, HBA 4, HBD 2, PSA 71.45, QED 0.42
Compound (SMILES): Cc1nn2c(N)c(-c3cccc(O)c3)cnc2c1-c1ccc(N2CCN(C)CC2)cc1
InChIKey: QIHAVNGHVXNRAO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.51, ALogP 3.41, HBA 7, HBD 2, PSA 82.92, QED 0.53
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCNCC5)c4)cnn3c2N)cc1
InChIKey: PDQSBODXIIIHSM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 485.59, ALogP 4.26, HBA 8, HBD 3, PSA 109.81, QED 0.37
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCN(S(C)(=O)=O)CC5)c4)cnn3c2N)cc1
InChIKey: LEODTNLMHLRQCI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.68, ALogP 3.93, HBA 9, HBD 2, PSA 135.16, QED 0.35
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCN(C(=O)CN)CC5)c4)cnn3c2N)cc1
InChIKey: MDBPVHFMWKYINB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 542.64, ALogP 3.46, HBA 9, HBD 3, PSA 144.11, QED 0.32
Compound (SMILES): COc1ccccc1C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1
InChIKey: DPDYQDPIBOABCX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.58, ALogP 2.91, HBA 7, HBD 2, PSA 105.17, QED 0.49
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4ccc(Cl)cc4)CC3)cc2)CCOCC1
InChIKey: FNEPKOHTWFANAW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479, ALogP 3.55, HBA 6, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): C[C@@H](O)C(=O)NC1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: XCFWDLWOCXSJOK-ILRUXTBWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 505.83, ALogP 6.48, HBA 4, HBD 2, PSA 71.45, QED 0.43
Compound (SMILES): CC1(C)CC(C(N)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: YYFWEVOTTPIJNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 461.78, ALogP 6.51, HBA 3, HBD 1, PSA 65.21, QED 0.48
Compound (SMILES): COCCN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)OCC(C)C)cc5)cnc34)cc2)CC1
InChIKey: YXLKDESGHOQYDJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 543.67, ALogP 4.62, HBA 9, HBD 2, PSA 110.25, QED 0.31
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCOCC5)c4)cnn3c2N)cc1
InChIKey: PRFCJLMTRMJJIY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 486.58, ALogP 4.69, HBA 8, HBD 2, PSA 107.01, QED 0.41
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4ccccc4O)CC3)cc2)CCOCC1
InChIKey: FSVPEOOPDJVOOW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.55, ALogP 2.6, HBA 7, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): CC(C)(CO)NC(=O)C1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: JUNWVTKDXNTEJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 533.88, ALogP 6.91, HBA 4, HBD 2, PSA 71.45, QED 0.37
Compound (SMILES): CN1c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2C(C(=O)NCO)CC1(C)C
InChIKey: URTQOVWDFKPXTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 504.85, ALogP 6.14, HBA 4, HBD 2, PSA 65.46, QED 0.42
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1
InChIKey: ZLOXYEZYWCTXHU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.28, ALogP 2.37, HBA 6, HBD 1, PSA 85.13, QED 0.67
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4cccc5ccccc45)CC3)cc2)CCOCC1
InChIKey: XZDDXHHQKBWEQB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.61, ALogP 4.05, HBA 6, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): COc1ccc(C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)c(C)c1
InChIKey: PYJCXRBSZSSHDD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.61, ALogP 3.22, HBA 7, HBD 2, PSA 105.17, QED 0.48
Compound (SMILES): COc1ccc(C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)c(OC)c1
InChIKey: JOMDWNBZLUPPTA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.61, ALogP 2.92, HBA 8, HBD 2, PSA 114.4, QED 0.44
Compound (SMILES): CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: AATCBLYHOUOCTO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI-3K delta (unknown origin)
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 582.73, ALogP 5.24, HBA 8, HBD 1, PSA 78.26, QED 0.29
Compound (SMILES): C[C@@H](O)NC(=O)C1CC(C)(C)N(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: DIDXRIJBHXOGGD-CKAQCJTGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 518.87, ALogP 6.53, HBA 4, HBD 2, PSA 65.46, QED 0.39
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1nc(Cl)cs1
InChIKey: ZDSQJKATGRXWKZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic M4 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.86, ALogP 3.19, HBA 4, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)CCOCC1
InChIKey: UFKFLDDRYBWLPH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.54, ALogP 2.86, HBA 7, HBD 2, PSA 99.18, QED 0.47
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)cc2)CCOCC1
InChIKey: VCKIKUWRRCAZBI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.99, ALogP 2.49, HBA 7, HBD 2, PSA 99.18, QED 0.5
Compound (SMILES): COc1ccc(N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCN(C5CC5)CC4)cc3)CC2)cc1
InChIKey: HMVRHAWMVBUIKM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.65, ALogP 2.3, HBA 8, HBD 2, PSA 102.42, QED 0.43
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CC1
InChIKey: WXNWNNKHEJMQOM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 430.55, ALogP 2.58, HBA 6, HBD 2, PSA 86.71, QED 0.42
Compound (SMILES): COc1cc(F)c2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N(C)CCN(C)C)cc5)cc4C3=O)c2c1
InChIKey: YKPMNBJYASHWAN-ZCTHSVRISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3gamma
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 679.75, ALogP 6.23, HBA 8, HBD 3, PSA 133.82, QED 0.16
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1cccc(Cl)c1
InChIKey: HGCIAEDEQLOQDG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic M4 receptor expressed in CHO cells
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.84, ALogP 3.74, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccccc2)nn1
InChIKey: GJYSEBOVCLZXAI-KBPBESRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells by fluorescent calcium assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 266.35, ALogP 2.04, HBA 4, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): C#C[C@@H]1C[C@H](F)CN1C(=O)CC(C)(C)CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1
InChIKey: SJTHJFXLNKJCTG-MANSERQUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.91, ALogP 3.69, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(c4ccc(S(=O)(=O)C5(C(=O)NO)CCOCC5)cc4)CC3)CC2)c1C
InChIKey: QOWJHUFMPPFELP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 584.74, ALogP 2.7, HBA 8, HBD 2, PSA 119.49, QED 0.39
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(c4ccc(S(=O)(=O)C5(C(=O)NO)CCN(C6CC6)CC5)cc4)CC3)CC2)c1C
InChIKey: HWZVYNMATDDRGV-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 623.82, ALogP 3.14, HBA 8, HBD 2, PSA 113.5, QED 0.36
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(N3CCC(C(=O)Nc4ccccc4)CC3)cc2)CC1
InChIKey: WVNVANHURONWTG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 544.67, ALogP 2.3, HBA 8, HBD 3, PSA 128.28, QED 0.32
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChIKey: PEFNSGRTCBGNAN-RQXATKFSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.38, ALogP -0.24, HBA 11, HBD 7, PSA 190.28, QED 0.26
Compound (SMILES): NC(=O)c1ccc2c(c1)CCO[C@@H]2CCN1CC=C(c2c[nH]c3c(F)cccc23)CC1
InChIKey: PNTQCYZWFHYKJG-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity determined against dopamine receptor D2 in rat caudate membranes using [3H]- raclopride as radioligand
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 419.5, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: CBGUOGMQLZIXBE-XGQKBEPLSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.98, ALogP 4.1, HBA 5, HBD 1, PSA 80.67, QED 0.5
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: QAGYKUNXZHXKMR-DPOQDUSSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 567.8, ALogP 4.75, HBA 6, HBD 4, PSA 101.9, QED 0.33
Compound (SMILES): NC(N)=NCCCC(NCc1c[nH]c2ccccc12)C(=O)O
InChIKey: KCCJNGICTCRAKO-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 5 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 303.37, ALogP 0.76, HBA 3, HBD 5, PSA 129.52, QED 0.28
Compound (SMILES): NC(N)=NCCC[C@@H](NCc1ccc2ccccc2c1)C(=O)O
InChIKey: RSUFXRMHJHYYQG-OAHLLOKOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 5 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 314.39, ALogP 1.44, HBA 3, HBD 4, PSA 113.73, QED 0.33
Compound (SMILES): NC(N)=NCCC[C@H](NCc1ccc2ccccc2c1)C(=O)Nc1cccc2ccccc12
InChIKey: MOENHRSRNGVQFI-VWLOTQADSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 5 receptor
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 439.56, ALogP 4.14, HBA 3, HBD 4, PSA 105.53, QED 0.18
Compound (SMILES): NC(N)=NCCC[C@H](NCc1ccc2ccccc2c1)C(=O)NCc1c[nH]c2ccccc12
InChIKey: PKLUWFADRRIBQE-DEOSSOPVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 5 receptor
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 442.57, ALogP 3.15, HBA 3, HBD 5, PSA 121.32, QED 0.15
Compound (SMILES): C=CCOC(=O)[C@H](CCCN=C(N)N)NCc1ccc2ccccc2c1
InChIKey: YBCMFFPCSDMOGV-SFHVURJKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 5 receptor
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 354.45, ALogP 2.08, HBA 4, HBD 3, PSA 102.73, QED 0.2
Compound (SMILES): NC(N)=NCCC[C@H](NCc1ccc2ccccc2c1)C(=O)Nc1ccc2ccccc2c1
InChIKey: LPIIJPUTCIWQJL-VWLOTQADSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 5 receptor
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 439.56, ALogP 4.14, HBA 3, HBD 4, PSA 105.53, QED 0.18
Compound (SMILES): NC(N)=NCCC[C@@H](NCc1c[nH]c2ccccc12)C(=O)O
InChIKey: KCCJNGICTCRAKO-CYBMUJFWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 5 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 303.37, ALogP 0.76, HBA 3, HBD 5, PSA 129.52, QED 0.28
Compound (SMILES): COc1ccc(CN[C@H](CCCN=C(N)N)C(=O)O)c(Cl)c1OC
InChIKey: CXYVXCLOQCKJCH-SNVBAGLBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 5 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.83, ALogP 0.95, HBA 5, HBD 4, PSA 132.19, QED 0.28
Compound (SMILES): COc1ccc(CN[C@H](CCCN=C(N)N)C(=O)O)cc1OC
InChIKey: QHQBLLAISBIVRN-LLVKDONJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 5 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 324.38, ALogP 0.3, HBA 5, HBD 4, PSA 132.19, QED 0.28
Compound (SMILES): COc1ccc(CNC(CCCN=C(N)N)C(=O)O)cc1OC
InChIKey: QHQBLLAISBIVRN-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 5 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 324.38, ALogP 0.3, HBA 5, HBD 4, PSA 132.19, QED 0.28
Compound (SMILES): CC(C)(C)NCC(O)c1ccccc1Cl
InChIKey: YREYLAVBNPACJM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 = 2653.7 nM (pChEMBL 5.579999923706055)
Descriptors: MW 227.74, ALogP 2.76, HBA 2, HBD 2, PSA 32.26, QED 0.83
Compound (SMILES): CSCCC(N)CS
InChIKey: NSPBTQHSHXESOT-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of APA (unknown origin) using GlubetaNA as substrate after 30 mins
Measurement: Ki = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 151.3, ALogP 1, HBA 3, HBD 2, PSA 26.02, QED 0.59
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(-n2cc(CCC3CCNCC3)c3ccccc32)cc1
InChIKey: HFSOOUWWUZJQOW-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vivo inhibition of uptake of 5-HT in human platelets
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 304.44, ALogP 4.56, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): O=C(O)/C=C/C(=O)O.Oc1ccc2c(CCC3CCNCC3)c[nH]c2c1
InChIKey: SZOBBASBYGQYRQ-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vivo inhibition of uptake of 5-HT in human platelets
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 244.34, ALogP 2.81, HBA 2, HBD 3, PSA 48.05, QED 0.78
Compound (SMILES): O=C(O)/C=C/C(=O)O.Oc1ccc2[nH]cc(CCC3CCNCC3)c2c1
InChIKey: GFALBLFYNPKAAO-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vivo inhibition of uptake of 5-HT in human platelets
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 244.34, ALogP 2.81, HBA 2, HBD 3, PSA 48.05, QED 0.78
Compound (SMILES): Clc1ccc2[nH]cc(CC3CCNCC3)c2c1.O=C(O)/C=C/C(=O)O
InChIKey: LNLKOBYVBOBFKW-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vivo inhibition of uptake of 5-HT in human platelets
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 248.76, ALogP 3.36, HBA 1, HBD 2, PSA 27.82, QED 0.84
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)O
InChIKey: GSFCOAGADOGIGE-BYPYZUCNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 199.1, ALogP -1.1, HBA 4, HBD 4, PSA 130.08, QED 0.42
Compound (SMILES): O=C1C(I)=CC(=C(c2cc(I)c(O)c(I)c2)c2ccccc2C(=O)O)C=C1I
InChIKey: KVFPRLVRGPLMDH-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against TEM-1 Beta-lactamase mutant G238A at 42 degree Centigrade
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 821.91, ALogP 6.32, HBA 3, HBD 2, PSA 74.6, QED 0.36
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)O)c4)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: JQYMGXZJTCOARG-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human NPP3 expressed in CHO cells using ATP as substrate measured after 20 mins by mini-capillary electrophoresis
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIKey: IICCLYANAQEHCI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase in the presence of 5 mM KPi concentration of buffer
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 973.67, ALogP 8.7, HBA 5, HBD 2, PSA 75.99, QED 0.1
Compound (SMILES): C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: YVHACGQTVJQBQW-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory activity against thymidylate synthase of Lactobacillus casei
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 979.91, ALogP -1.04, HBA 16, HBD 13, PSA 444.57, QED 0.03
Compound (SMILES): C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: UUVHCWYURYQGNG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory activity against thymidylate synthase of Lactobacillus casei
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 721.68, ALogP 0.26, HBA 12, HBD 9, PSA 311.77, QED 0.06
Compound (SMILES): C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: CUZJGZKZBQUBIR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory activity against thymidylate synthase of Lactobacillus casei
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 592.57, ALogP 0.91, HBA 10, HBD 7, PSA 245.37, QED 0.1
Compound (SMILES): C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: KAYSCGYEDLPRGH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory activity against thymidylate synthase of Lactobacillus casei
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 850.8, ALogP -0.39, HBA 14, HBD 11, PSA 378.17, QED 0.04
Compound (SMILES): C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC=O)C(=O)O)cc1
InChIKey: SNCKXYAIQODZOE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory activity against thymidylate synthase of Lactobacillus casei
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 447.45, ALogP 1.68, HBA 8, HBD 4, PSA 158.74, QED 0.22
Compound (SMILES): OC1CCCC2c3cccnc3CCC12
InChIKey: IREZDVNAXQWVTB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 203.28, ALogP 2.27, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): OC1CCC2CCc3ncccc3C2C1
InChIKey: IBCCJGHDALNDQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 203.29, ALogP 2.27, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): N[C@@H](CS(=O)O)C(=O)O
InChIKey: ADVPTQAUNPRNPO-REOHCLBHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 153.16, ALogP -1.38, HBA 3, HBD 3, PSA 100.62, QED 0.43
Compound (SMILES): CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O
InChIKey: MUPQZWGSBCWCAV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WNBYTJKDDLUPCV-KQYNXXCUSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Agonist activity at human P2X2R/P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 526.61, ALogP -0.56, HBA 13, HBD 6, PSA 253.11, QED 0.19
Compound (SMILES): O=P(O)(O)OP(=O)(O)O
InChIKey: XPPKVPWEQAFLFU-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 177.97, ALogP -0.81, HBA 3, HBD 4, PSA 124.29, QED 0.41
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(C)c1)Oc1ccc(F)cc1-3.O=S(=O)(O)O
InChIKey: UKLASWHQPHIUAG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity for human progesterone receptor isoform A expressed in CV-1 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 419.93, ALogP 7.54, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CC(C)CNC(=O)P(=O)(O)O.NC1CCCCC1
InChIKey: JAOQWUBVSCNFML-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-8 was determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 280.31
Compound (SMILES): CC(C)CCNC(=O)P(=O)(O)O.NC1CCCCC1
InChIKey: SPZJLPXBRLFGFY-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-8 was determined
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 294.33
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(O)c(O)c1
InChIKey: BTOQOGYPRARWDT-VIFPVBQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring GFP/Rluc2-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment incubated for 5 mins in presence of coelenterazine 400a by BRET assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 241.29, ALogP 0.84, HBA 5, HBD 4, PSA 81.95, QED 0.55
Compound (SMILES): NC[C@H](O)c1ccc(O)cc1
InChIKey: QHGUCRYDKWKLMG-QMMMGPOBSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 153.18, ALogP 0.38, HBA 3, HBD 3, PSA 66.48, QED 0.58
Compound (SMILES): CC(C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: LMOINURANNBYCM-NSHDSACASA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(O)cc1
InChIKey: ADUKCCWBEDSMEB-NSHDSACASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 225.29, ALogP 1.13, HBA 4, HBD 3, PSA 61.72, QED 0.68
Compound (SMILES): CC(C)NC[C@H](O)c1ccc(O)c(O)c1
InChIKey: JWZZKOKVBUJMES-NSHDSACASA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CC(C)NC[C@H](O)c1ccc2ccccc2c1
InChIKey: HRSANNODOVBCST-HNNXBMFYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 229.32, ALogP 2.87, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: PAZJSJFMUHDSTF-AWEZNQCLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 249.35, ALogP 2.15, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): N=C(N)Nc1ccc(Br)cc1
InChIKey: RNEXKKNNOIRYGI-UHFFFAOYSA-N
Target: Solute carrier family 22 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75751
Assay: Inhibition of human OCT3 expressed in HEK293 cells assessed as decrease in uptake of substrate [3H]MPP+ after 1 min by liquid scintillation counting method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 214.07, ALogP 1.75, HBA 1, HBD 3, PSA 61.9, QED 0.49
Compound (SMILES): N=C(N)Nc1ccc(F)cc1
InChIKey: STTLMODNENPLQQ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75751
Assay: Inhibition of human OCT3 expressed in HEK293 cells assessed as decrease in uptake of substrate [3H]MPP+ after 1 min by liquid scintillation counting method
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 153.16, ALogP 1.13, HBA 1, HBD 3, PSA 61.9, QED 0.42
Compound (SMILES): COc1cc(CCN)ccc1O
InChIKey: DIVQKHQLANKJQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 167.21, ALogP 0.9, HBA 3, HBD 2, PSA 55.48, QED 0.7
Compound (SMILES): Oc1cc2c(c(Cl)c1O)CCNC[C@@H]2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at mutant D2 receptor (S193A) in C6 (glioma) cell membranes.
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): N[C@@H]1CCc2cc(O)c(O)cc2C1
InChIKey: ASXGAOFCKGHGMF-MRVPVSSYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 179.22, ALogP 0.91, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)N(C)C6CCCCC6)cc5)cnc34)cc2)CC1
InChIKey: YLLYKQYSOWECSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK in human Jurkat cells assessed as ZAP70 phosphorylation by FACS assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 538.7, ALogP 5.19, HBA 7, HBD 2, PSA 95.03, QED 0.36
Compound (SMILES): CCNCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
InChIKey: FHJATBIERQTCTN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: TLR7 Agonist Activity Assay: Engineered human embryonic kidney blue cells (HEK-Blue TLR cells; Invivogen) possessing a human TLR7-secreted embryonic alkaline phosphatase (SEAP) reporter transgene were suspended in a non-selective, culture medium (DMEM high-glucose (Invitrogen), supplemented with 10% fetal bovine serum (Sigma)). HEK-Blue TLR7 cells were added to each well of a 384-well tissue-culture plate (15,000 cells per well) and incubated 16-18 h at 37° C., 5% CO2. Compounds (100 nl) were dispensed into wells containing the HEK-Blue TLR cells and the treated cells were incubated at 37° C., 5% CO2. After 18 h treatment ten microliters of freshly-prepared Quanti-Blue reagent (Invivogen) was added to each well, incubated for 30 min (37° C., 5% CO2) and SEAP levels measured using an Envision plate reader (OD=620 nm). The half maximal effective concentration values (EC50; compound concentration which induced a response halfway between the assay baseline and maximum) were calculated.
Measurement: EC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 313.4, ALogP 2.05, HBA 6, HBD 3, PSA 88.99, QED 0.67
Compound (SMILES): C[C@H]1CNCC[C@]1(F)CNC(=O)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: MVPPAPVWAOWBNM-RBZFPXEDSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of human muscarinic M5 receptor expressed in CHO cells
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.85, ALogP 4.21, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccccc1/N=C/c1nc(-c2ccccc2)oc1OC(C)=O
InChIKey: BYASTERBUAMEAY-UDWIEESQSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.35, ALogP 4.03, HBA 6, HBD 0, PSA 73.92, QED 0.52
Compound (SMILES): O=C(NCc1ccccc1OC(F)(F)F)N1CCC(c2ccncc2)C1
InChIKey: QCMYNIHAZUWGBC-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of CYP2J2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.68, HBA 3, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): CC1(C)CC(NC(=O)CCO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: CQVVMULTZQAZBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 505.83, ALogP 6.48, HBA 4, HBD 2, PSA 71.45, QED 0.42
Compound (SMILES): C[C@@H](O)C(=O)NC1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: XCFWDLWOCXSJOK-ILRUXTBWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 505.83, ALogP 6.48, HBA 4, HBD 2, PSA 71.45, QED 0.43
Compound (SMILES): CN1c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2C(C(=O)NCO)CC1(C)C
InChIKey: URTQOVWDFKPXTI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 504.85, ALogP 6.14, HBA 4, HBD 2, PSA 65.46, QED 0.42
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1
InChIKey: ZLOXYEZYWCTXHU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 255.28, ALogP 2.37, HBA 6, HBD 1, PSA 85.13, QED 0.67
Compound (SMILES): CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: AATCBLYHOUOCTO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in cisapride treated CHO cells by Ion Works assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 582.73, ALogP 5.24, HBA 8, HBD 1, PSA 78.26, QED 0.29
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1nc(Cl)cs1
InChIKey: ZDSQJKATGRXWKZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of human muscarinic M5 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.86, ALogP 3.19, HBA 4, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)CCOCC1
InChIKey: UFKFLDDRYBWLPH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.54, ALogP 2.86, HBA 7, HBD 2, PSA 99.18, QED 0.47
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)cc2)CCOCC1
InChIKey: VCKIKUWRRCAZBI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.99, ALogP 2.49, HBA 7, HBD 2, PSA 99.18, QED 0.5
Compound (SMILES): COc1ccc(N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCN(C5CC5)CC4)cc3)CC2)cc1
InChIKey: HMVRHAWMVBUIKM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.65, ALogP 2.3, HBA 8, HBD 2, PSA 102.42, QED 0.43
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CC1
InChIKey: WXNWNNKHEJMQOM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 430.55, ALogP 2.58, HBA 6, HBD 2, PSA 86.71, QED 0.42
Compound (SMILES): COc1cc(F)c2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N(C)CCN(C)C)cc5)cc4C3=O)c2c1
InChIKey: YKPMNBJYASHWAN-ZCTHSVRISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3delta
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 679.75, ALogP 6.23, HBA 8, HBD 3, PSA 133.82, QED 0.16
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1cccc(Cl)c1
InChIKey: HGCIAEDEQLOQDG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of human muscarinic M5 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.84, ALogP 3.74, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccccc2)nn1
InChIKey: GJYSEBOVCLZXAI-KBPBESRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 266.35, ALogP 2.04, HBA 4, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): C#C[C@@H]1C[C@H](F)CN1C(=O)CC(C)(C)CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1
InChIKey: SJTHJFXLNKJCTG-MANSERQUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 404.91, ALogP 3.69, HBA 2, HBD 1, PSA 49.41, QED 0.73