lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncc(Cl)c1-c1ccc(C(=O)NC2(c3ccc(Cl)c(Cl)c3)CCNCC2)cc1
InChIKey: JHHJJSLGKHPTTC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 463.8, ALogP 5.06, HBA 4, HBD 2, PSA 58.95, QED 0.57
Compound (SMILES): Cn1ncc(Br)c1-c1ccc(C(=O)NC2(c3ccc(Cl)c(Cl)c3)CCNCC2)cc1
InChIKey: MITBNALWWBLJIK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 508.25, ALogP 5.17, HBA 4, HBD 2, PSA 58.95, QED 0.51
Compound (SMILES): O=C1CN(C(=O)c2ccccc2)C2(CCN(Cc3ccccc3)CC2)C(=O)N1C1CCCCC1
InChIKey: BWOLKJFUETYFAF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 459.59, ALogP 3.87, HBA 4, HBD 0, PSA 60.93, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C(=O)C23CCN(Cc2ccccc2)CC3)cc1
InChIKey: DQMQUKUXAXPUCX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 473.62, ALogP 4.17, HBA 4, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): COc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C(=O)C23CCN(Cc2ccccc2)CC3)cc1
InChIKey: DSMDWLOPPRGRFN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 489.62, ALogP 3.87, HBA 5, HBD 0, PSA 70.16, QED 0.6
Compound (SMILES): O=C1CN(C(=O)c2ccccc2)C2(CCCC2)C(=O)N1C1CCCCC1
InChIKey: YOVRBAYQBRCCLG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 354.45, ALogP 3.14, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C(=O)C23CCCC3)cc1
InChIKey: INUJDJRLWWWXII-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 368.48, ALogP 3.45, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): COc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C(=O)C23CCCC3)cc1
InChIKey: KEFONRLCIUIPSX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 384.48, ALogP 3.15, HBA 4, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): O=C1CN(C(=O)c2ccccc2)C2(CCCCC2)C(=O)N1C1CCCCC1
InChIKey: VLTOBCXOBHNDDX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 368.48, ALogP 3.53, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C(=O)C23CCCCC3)cc1
InChIKey: QVHSKMHZXNZQNN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 382.5, ALogP 3.84, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): COc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C(=O)C23CCCCC3)cc1
InChIKey: HVRYHFQLCLCWSE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 398.5, ALogP 3.54, HBA 4, HBD 0, PSA 66.92, QED 0.73
Compound (SMILES): CCOC(=O)c1oc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2c1C
InChIKey: SRJLQBRJRNKMCB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in human MCF7 cells after 24 hrs under hypoxic condition by HRE luciferase reporter gene assay
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 438.3, ALogP 4.48, HBA 5, HBD 1, PSA 85.61, QED 0.59
Compound (SMILES): CCOC(=O)c1oc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2c1C
InChIKey: VZMOZANNKLYJGZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in human MCF7 cells after 24 hrs under hypoxic condition by HRE luciferase reporter gene assay
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 427.4, ALogP 4.74, HBA 5, HBD 1, PSA 85.61, QED 0.59
Compound (SMILES): CCOC(=O)c1oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2c1C
InChIKey: RJMLONWIMLGZJJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in human MCF7 cells after 24 hrs under hypoxic condition by HRE luciferase reporter gene assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.85, ALogP 4.37, HBA 5, HBD 1, PSA 85.61, QED 0.65
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1F
InChIKey: PYKLFDGEAPAGPA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 454.37, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CNC(=O)c1ccccc1OCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: NKLJRTBAAHTPMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 436.38, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: KYDXPFLMAXNDGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 436.38, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: SHFBSNNAMYYULF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG after 10 mins
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 425.5, ALogP 4.37, HBA 5, HBD 1, PSA 67.6, QED 0.54
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1F
InChIKey: KHQGQEHXELFETD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 443.49, ALogP 4.5, HBA 5, HBD 1, PSA 67.6, QED 0.52
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3nsc4ccccc34)CC2)c1
InChIKey: DGEARUMAQJGDTJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.57, ALogP 3.64, HBA 6, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3nsc4ccccc34)CC2)ccc1F
InChIKey: UWKPCCXPIUTYOC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.56, ALogP 3.78, HBA 6, HBD 1, PSA 57.7, QED 0.54
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3cccc4sccc34)CC2)c1
InChIKey: RYXYJLZLSOOSMR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 423.58, ALogP 4.24, HBA 5, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc4sccc34)CC2)ccc1F
InChIKey: YAQQLLHWVKVXCR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 441.57, ALogP 4.38, HBA 5, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3cccc4c3OC(F)(F)O4)CC2)c1
InChIKey: BYXQAMXSVJFSPP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 447.48, ALogP 3.35, HBA 6, HBD 1, PSA 63.27, QED 0.63
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc4c3OC(F)(F)O4)CC2)ccc1F
InChIKey: ARBGOYBLJNKIDA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 465.47, ALogP 3.49, HBA 6, HBD 1, PSA 63.27, QED 0.6
Compound (SMILES): CCCCCCNCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: NQORXCIHRWFUEJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from human recombinant full length untagged-ERalpha by fluorescence polarization competition binding assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 489.64, ALogP 6.76, HBA 6, HBD 3, PSA 78.79, QED 0.15
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(Cc5ccccc5)CC4)ncnc13)CCCC2
InChIKey: KQIRMESRBXFZNM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 372.48, ALogP 2.96, HBA 6, HBD 0, PSA 60.98, QED 0.71
Compound (SMILES): CCCCCCCCNCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: YUNAOKPIKPJULX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from human recombinant full length untagged-ERalpha by fluorescence polarization competition binding assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 517.69, ALogP 7.54, HBA 6, HBD 3, PSA 78.79, QED 0.12
Compound (SMILES): CCCCCCCCCCNCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: XXONXPHHYCSVLK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from human recombinant full length untagged-ERalpha by fluorescence polarization competition binding assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 545.75, ALogP 8.32, HBA 6, HBD 3, PSA 78.79, QED 0.1
Compound (SMILES): CCCCCCCCCCCCNCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: DOKZPENNVMUMHL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from human recombinant full length untagged-ERalpha by fluorescence polarization competition binding assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 573.8, ALogP 9.1, HBA 6, HBD 3, PSA 78.79, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCNCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: OLLHHCHPTJVJRM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from human recombinant full length untagged-ERalpha by fluorescence polarization competition binding assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 601.85, ALogP 9.88, HBA 6, HBD 3, PSA 78.79, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCNCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: UYWQLXAXPIVKNV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from human recombinant full length untagged-ERalpha by fluorescence polarization competition binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 629.91, ALogP 10.66, HBA 6, HBD 3, PSA 78.79, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCCCCNCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: GFCFUOCRAPFTJE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from human recombinant full length untagged-ERalpha by fluorescence polarization competition binding assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 657.96, ALogP 11.44, HBA 6, HBD 3, PSA 78.79, QED 0.05
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)ccc1C(=O)N/N=C1\C(=O)N(C)c2ccccc21
InChIKey: BPONJPPROZMSAS-QQTULTPQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of His-tagged human recombinant caspase 3 expressed in Escherichia coli using acetyl-Asp-Glu-Val-Asp-7- amido-4-methylcoumarin (Ac-DEVD-AMC) as substrate by fluorimetric assay
Measurement: IC50 = 52340 nM (pChEMBL 4.28000020980835)
Descriptors: MW 404.86, ALogP 3.82, HBA 4, HBD 1, PSA 74.66, QED 0.67
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2)ccc1C(=O)N/N=C1\C(=O)N(C)c2ccccc21
InChIKey: QBXVDANXEKTWRA-QQTULTPQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of His-tagged human recombinant caspase 3 expressed in Escherichia coli using acetyl-Asp-Glu-Val-Asp-7- amido-4-methylcoumarin (Ac-DEVD-AMC) as substrate by fluorimetric assay
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 404.86, ALogP 3.82, HBA 4, HBD 1, PSA 74.66, QED 0.67
Compound (SMILES): Cc1nc(-c2ccccc2Cl)ccc1C(=O)N/N=C1\C(=O)N(C)c2ccccc21
InChIKey: VQQRNRNIAHRVRP-QQTULTPQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of His-tagged human recombinant caspase 3 expressed in Escherichia coli using acetyl-Asp-Glu-Val-Asp-7- amido-4-methylcoumarin (Ac-DEVD-AMC) as substrate by fluorimetric assay
Measurement: IC50 = 63200 nM (pChEMBL 4.199999809265137)
Descriptors: MW 404.86, ALogP 3.82, HBA 4, HBD 1, PSA 74.66, QED 0.67
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)ccc1C(=O)N/N=C1\C(=O)N(C)c2ccccc21
InChIKey: QYEAUKNOBXJJRH-QQTULTPQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of His-tagged human recombinant caspase 3 expressed in Escherichia coli using acetyl-Asp-Glu-Val-Asp-7- amido-4-methylcoumarin (Ac-DEVD-AMC) as substrate by fluorimetric assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 388.4, ALogP 3.31, HBA 4, HBD 1, PSA 74.66, QED 0.7
Compound (SMILES): Cc1nc(-c2cccc(F)c2)ccc1C(=O)N/N=C1\C(=O)N(C)c2ccccc21
InChIKey: GKQGJHOWGSJVSZ-QQTULTPQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of His-tagged human recombinant caspase 3 expressed in Escherichia coli using acetyl-Asp-Glu-Val-Asp-7- amido-4-methylcoumarin (Ac-DEVD-AMC) as substrate by fluorimetric assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 388.4, ALogP 3.31, HBA 4, HBD 1, PSA 74.66, QED 0.7
Compound (SMILES): Cc1nc(-c2ccccc2F)ccc1C(=O)N/N=C1\C(=O)N(C)c2ccccc21
InChIKey: HVEWJLSFHXHYPZ-QQTULTPQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of His-tagged human recombinant caspase 3 expressed in Escherichia coli using acetyl-Asp-Glu-Val-Asp-7- amido-4-methylcoumarin (Ac-DEVD-AMC) as substrate by fluorimetric assay
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 388.4, ALogP 3.31, HBA 4, HBD 1, PSA 74.66, QED 0.7
Compound (SMILES): CSc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccc(C(C)(C)C)cc1
InChIKey: FCTWATYKCCYZAI-ZXISEYDESA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 30 mins
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 543.8, ALogP 6.12, HBA 5, HBD 2, PSA 89.62, QED 0.44
Compound (SMILES): COc1cccc([C@H]2OC(=O)N[C@@H]2c2cccc(C#Cc3ccccc3)c2)c1
InChIKey: UEOOCEWTSIQATM-DHIUTWEWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5A transfected in HEK293 cells assessed as potentiation of L-glutamate-induced calcium release incubated for 10 mins by FLIPR assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 369.42, ALogP 4.62, HBA 3, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): O=C1N[C@H](c2cccc(C#Cc3ccccc3)c2)[C@@H](c2cccc(F)c2)O1
InChIKey: ONZBAIHVFMEUIY-FGZHOGPDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5A receptor expressed in HEK293 cells coexpressing rat glutamate-aspartate transporter assessed as potentiation of L-glutamate-induced Ca2+ signal incubated for 60 mins by calcium 4 dye based FLIPR assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 357.38, ALogP 4.75, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2cccc(F)c2)O1
InChIKey: DGXWZILKWMLHJZ-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5A transfected in HEK293 cells assessed as potentiation of L-glutamate-induced calcium release incubated for 10 mins by FLIPR assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 358.37, ALogP 4.14, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2cc(F)ccc2F)O1
InChIKey: HIRXVQATYCZQHB-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MethoxyPEPy from human mGlu5 receptor expressed in HEK293 cell membranes after 8 hrs by micro beta scintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 376.36, ALogP 4.28, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3cncc(F)c3)c2)[C@@H](c2ccc(F)cc2)O1
InChIKey: OBOYWTBAOJHNNO-WOJBJXKFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at mGlu5A receptor in primary rat cortical astrocytes
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 377.35, ALogP 3.68, HBA 4, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): O=C1N[C@H](c2cc(C#Cc3ccccc3)ccn2)[C@@H](c2ccccc2)O1
InChIKey: MLGSJJSDUUXPSV-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5A transfected in HEK293 cells assessed as potentiation of L-glutamate-induced calcium release incubated for 10 mins by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 340.38, ALogP 4, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: XYSDAMUFZPVEAY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Inhibition of human recombinant cyclophilin D using Suc-AAPF-MCA as substrate preincubated for 1 hr followed by substrate addition measured per millisec for 2 mins by real time fluorescence analysis
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 470.58, ALogP 3.92, HBA 7, HBD 2, PSA 135.17, QED 0.54
Compound (SMILES): O=C(O)CCC[C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3ccccc3)[C@H](O)C[C@@H]2O1
InChIKey: FTBNLUSUCXCIGD-NGVALPOPSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 390.48, ALogP 2.78, HBA 5, HBD 3, PSA 96.22, QED 0.56
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](O)COc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: NATVOQPMZYYFRA-BNLVXIRVSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Agonist activity at human FP receptor expressed in human Chem1 cells assessed as increase in intracellular calcium level by fluorescence based analysis
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 431.51, ALogP 3.05, HBA 7, HBD 3, PSA 109.11, QED 0.58
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](/C=C/CCOc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: GJEDKMXFVUIJBT-QEJOXDNVSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Agonist activity at human FP receptor expressed in human Chem1 cells assessed as increase in intracellular calcium level by fluorescence based analysis
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 415.51, ALogP 4.08, HBA 6, HBD 2, PSA 88.88, QED 0.52
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](/C=C/CCCOc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: OACWFSQWEUEBBE-HYXNAZNSSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Agonist activity at human FP receptor expressed in human Chem1 cells assessed as increase in intracellular calcium level by fluorescence based analysis
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 429.54, ALogP 4.47, HBA 6, HBD 2, PSA 88.88, QED 0.48
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](CCCCCOc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: ITJGRSUVRVMJDN-FLTCSQOGSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at PK2-tagged human EP2 receptor expressed in HEK293 cells assessed as induction of EA-tagged beta-arrestin recruitment incubated for 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.55, ALogP 4.7, HBA 6, HBD 2, PSA 88.88, QED 0.56
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](/C=C/COc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: YMDRBQRLLNYQNG-NRUVFZJOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor expressed in CHO cells assessed as increase in intracellular calcium level by fluorescence based analysis
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 401.48, ALogP 3.69, HBA 6, HBD 2, PSA 88.88, QED 0.72
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](CCCOc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: XIVLPTBYQGCIIK-YRGVVPAESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor expressed in CHO cells assessed as increase in intracellular calcium level by fluorescence based analysis
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 403.5, ALogP 3.92, HBA 6, HBD 2, PSA 88.88, QED 0.68
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](CCOc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: WDAHPKREMMAGSE-TWPTVVAISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor expressed in CHO cells assessed as increase in intracellular calcium level by fluorescence based analysis
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 389.47, ALogP 3.53, HBA 6, HBD 2, PSA 88.88, QED 0.79
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccccc4Cl)[C@H](O)C[C@@H]3O2)n1
InChIKey: VIYBMHAVFHFKJW-RSBSDTRBSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at PK2-tagged human EP2 receptor expressed in HEK293 cells assessed as induction of EA-tagged beta-arrestin recruitment incubated for 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 409.89, ALogP 3.79, HBA 6, HBD 2, PSA 88.88, QED 0.78
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccccc4C(F)(F)F)[C@H](O)C[C@@H]3O2)n1
InChIKey: VVAXTUUEHVSMFA-RSBSDTRBSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at PK2-tagged human EP2 receptor expressed in HEK293 cells assessed as induction of EA-tagged beta-arrestin recruitment incubated for 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 443.44, ALogP 4.16, HBA 6, HBD 2, PSA 88.88, QED 0.72
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccccc4F)[C@H](O)C[C@@H]3O2)n1
InChIKey: GUDSKGQUWNRSQW-RSBSDTRBSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at PK2-tagged human EP2 receptor expressed in HEK293 cells assessed as induction of EA-tagged beta-arrestin recruitment incubated for 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.44, ALogP 3.28, HBA 6, HBD 2, PSA 88.88, QED 0.81
Compound (SMILES): Cc1cccc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)c1
InChIKey: VVWFWDWTNZZBES-TWPTVVAISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at PK2-tagged human EP2 receptor expressed in HEK293 cells assessed as induction of EA-tagged beta-arrestin recruitment incubated for 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.47, ALogP 3.45, HBA 6, HBD 2, PSA 88.88, QED 0.81
Compound (SMILES): COc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C(=O)C23CCCCC3)c(OC)c1
InChIKey: OJUJXALDCMFXLO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 428.53, ALogP 3.55, HBA 5, HBD 0, PSA 76.15, QED 0.69
Compound (SMILES): CC(C)(C)C1CCC2(CC1)C(=O)N(C1CCCCC1)C(=O)CN2C(=O)c1ccccc1
InChIKey: KPTXSDFHRUABLA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 7896 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.59, ALogP 4.81, HBA 3, HBD 0, PSA 57.69, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C(=O)C23CCC(C(C)(C)C)CC3)cc1
InChIKey: XBKPPILUXBZPGC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 9365 nM (pChEMBL 5.03000020980835)
Descriptors: MW 454.61, ALogP 4.81, HBA 4, HBD 0, PSA 66.92, QED 0.61
Compound (SMILES): c1ccc(CN2CCC3(CC2)N=Nc2ccccc2N3)cc1
InChIKey: UGSGULDLJDRULG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from Sigma1 receptor in guinea pig brain membrane by liquid scintillation counting analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 292.39, ALogP 4.19, HBA 4, HBD 1, PSA 39.99, QED 0.9
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4cccc(Cl)c4)[C@H](O)C[C@@H]3O2)n1
InChIKey: YJKQPOPYTGHBQN-HSMRXVHUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at PK2-tagged human EP2 receptor expressed in HEK293 cells assessed as induction of EA-tagged beta-arrestin recruitment incubated for 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.89, ALogP 3.79, HBA 6, HBD 2, PSA 88.88, QED 0.78
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4cccc(OC(F)(F)F)c4)[C@H](O)C[C@@H]3O2)n1
InChIKey: DDQQHYOHHIIOQH-HSMRXVHUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at PK2-tagged human EP2 receptor expressed in HEK293 cells assessed as induction of EA-tagged beta-arrestin recruitment incubated for 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 459.44, ALogP 4.04, HBA 7, HBD 2, PSA 98.11, QED 0.67
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4cccc(F)c4)[C@H](O)C[C@@H]3O2)n1
InChIKey: AJZQZFOHXNFIOP-HSMRXVHUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at PK2-tagged human EP2 receptor expressed in HEK293 cells assessed as induction of EA-tagged beta-arrestin recruitment incubated for 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.44, ALogP 3.28, HBA 6, HBD 2, PSA 88.88, QED 0.81
Compound (SMILES): Cc1ccc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)cc1
InChIKey: LIAMCNSNBOKLAN-TWPTVVAISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at PK2-tagged human EP2 receptor expressed in HEK293 cells assessed as induction of EA-tagged beta-arrestin recruitment incubated for 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.47, ALogP 3.45, HBA 6, HBD 2, PSA 88.88, QED 0.81
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(OC(F)(F)F)cc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: ZJLIRBKMPABHHW-HSMRXVHUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at PK2-tagged human EP2 receptor expressed in HEK293 cells assessed as induction of EA-tagged beta-arrestin recruitment incubated for 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 459.44, ALogP 4.04, HBA 7, HBD 2, PSA 98.11, QED 0.67
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(C(F)(F)F)cc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: NXPYCPHZYFQSFQ-HSMRXVHUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at PK2-tagged human EP2 receptor expressed in HEK293 cells assessed as induction of EA-tagged beta-arrestin recruitment incubated for 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.44, ALogP 4.16, HBA 6, HBD 2, PSA 88.88, QED 0.72
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(F)cc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: WFCYQWHQZSTHSD-HSMRXVHUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at PK2-tagged human EP2 receptor expressed in HEK293 cells assessed as induction of EA-tagged beta-arrestin recruitment incubated for 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.44, ALogP 3.28, HBA 6, HBD 2, PSA 88.88, QED 0.81
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CCCC4CCCCC43)nc21
InChIKey: OHQZQEGFDROPEO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect preincubated for 5 mins followed by glutamate stimulation for 3 mins by Fluo-4AM staining-based FLIPR assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 356.51, ALogP 3.94, HBA 5, HBD 0, PSA 43.06, QED 0.82
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CCCc4ccccc43)nc21
InChIKey: HTSXWSRQVOMZIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect preincubated for 5 mins followed by glutamate stimulation for 3 mins by Fluo-4AM staining-based FLIPR assay
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 350.47, ALogP 3.87, HBA 5, HBD 0, PSA 43.06, QED 0.7
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CCCCC3)nc21
InChIKey: ZJBBCZAWPDDFJH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect preincubated for 5 mins followed by glutamate stimulation for 3 mins by Fluo-4AM staining-based FLIPR assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 302.42, ALogP 2.77, HBA 5, HBD 0, PSA 43.06, QED 0.86
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4C(=O)OC(C)(C)C)nc21
InChIKey: FYQHOZQRGLULQN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect preincubated for 5 mins followed by glutamate stimulation for 3 mins by Fluo-4AM staining-based FLIPR assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.57, ALogP 3.37, HBA 7, HBD 0, PSA 72.6, QED 0.73
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4)nc21
InChIKey: WEPJXKWFNNWMFO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect preincubated for 5 mins followed by glutamate stimulation for 3 mins by Fluo-4AM staining-based FLIPR assay
Measurement: EC50 = 1286 nM (pChEMBL 5.889999866485596)
Descriptors: MW 329.45, ALogP 1.72, HBA 6, HBD 1, PSA 55.09, QED 0.91
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4c3ncccn3)nc21
InChIKey: KXDNFDRKJLVHTK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect preincubated for 5 mins followed by glutamate stimulation for 3 mins by Fluo-4AM staining-based FLIPR assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 407.52, ALogP 2.43, HBA 8, HBD 0, PSA 72.08, QED 0.66
Compound (SMILES): Cc1cc(CN2CC3CCC2CN3c2ccc3c(n2)n(C)c(=O)n3CC(C)(C)C)no1
InChIKey: VMNLLBZFRDPPOU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect preincubated for 5 mins followed by glutamate stimulation for 3 mins by Fluo-4AM staining-based FLIPR assay
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 424.55, ALogP 2.93, HBA 8, HBD 0, PSA 72.33, QED 0.64
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4C(=O)c3ccccc3)nc21
InChIKey: UELFYHQXZBSMTA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect preincubated for 5 mins followed by glutamate stimulation for 3 mins by Fluo-4AM staining-based FLIPR assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 433.56, ALogP 3.27, HBA 6, HBD 0, PSA 63.37, QED 0.64
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4C(=O)c3cccnc3)nc21
InChIKey: VBSDLRADZKZGHB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect preincubated for 5 mins followed by glutamate stimulation for 3 mins by Fluo-4AM staining-based FLIPR assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 434.54, ALogP 2.67, HBA 7, HBD 0, PSA 76.26, QED 0.63
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3C[C@@H]4CC[C@H]3CN4C(=O)c3csnn3)nc21
InChIKey: UXKSQZZBCSFGQA-KBPBESRZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect preincubated for 5 mins followed by glutamate stimulation for 3 mins by Fluo-4AM staining-based FLIPR assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 441.56, ALogP 2.13, HBA 9, HBD 0, PSA 89.15, QED 0.62
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3C[C@@H]4CC[C@H]3CN4C(=O)c3ccon3)nc21
InChIKey: SJAWBUCODUVBSE-GJZGRUSLSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect preincubated for 5 mins followed by glutamate stimulation for 3 mins by Fluo-4AM staining-based FLIPR assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 424.51, ALogP 2.26, HBA 8, HBD 0, PSA 89.4, QED 0.64
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(C3CCN(C(=O)c4ccon4)CC3)nc21
InChIKey: FDHXJEBTZNNZLV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect preincubated for 5 mins followed by glutamate stimulation for 3 mins by Fluo-4AM staining-based FLIPR assay
Measurement: EC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 397.48, ALogP 2.79, HBA 7, HBD 0, PSA 86.16, QED 0.68
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=C[C@@H]4CC[C@H]3CN4C(=O)c3ccon3)nc21
InChIKey: QMGWNCFCWXUZEI-GJZGRUSLSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect preincubated for 5 mins followed by glutamate stimulation for 3 mins by Fluo-4AM staining-based FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 421.5, ALogP 3.09, HBA 7, HBD 0, PSA 86.16, QED 0.65
Compound (SMILES): O=c1c2ccccc2c(OCCCN2CCCCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: MQIBHJNBYOSZRF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 432.35, ALogP 4.95, HBA 5, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(N)c2)CC1
InChIKey: GQADCWOOCHZHCP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 476.53, ALogP 4.02, HBA 5, HBD 3, PSA 90.28, QED 0.38
Compound (SMILES): COC[C@@H](C)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
InChIKey: GOZYNRGAGMHPEZ-LJQANCHMSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 548.64, ALogP 4.88, HBA 6, HBD 3, PSA 85.52, QED 0.28
Compound (SMILES): COCCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
InChIKey: MEKFXWXMKWCCDP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 548.64, ALogP 4.88, HBA 6, HBD 3, PSA 85.52, QED 0.25
Compound (SMILES): COCC(COC)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
InChIKey: NBVARWNYIREDGV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 578.66, ALogP 4.51, HBA 7, HBD 3, PSA 94.75, QED 0.24
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NCCF)c2)CC1
InChIKey: HXYIPFOMCPLBAX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 522.58, ALogP 4.82, HBA 5, HBD 3, PSA 76.29, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NCCO)c2)CC1
InChIKey: RZSXKXZMLBUVEC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 520.58, ALogP 3.84, HBA 6, HBD 4, PSA 96.52, QED 0.28
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NCC3CN(C)C3)c2)CC1
InChIKey: XSJJLTUTXVNLLI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 559.67, ALogP 4.41, HBA 6, HBD 3, PSA 79.53, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NCc3ccccc3)c2)CC1
InChIKey: FHBOTJCJFOSNER-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 566.66, ALogP 6.05, HBA 5, HBD 3, PSA 76.29, QED 0.21
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(Nc3ccccc3)c2)CC1
InChIKey: PNYLFBGVAMZTGS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 552.63, ALogP 6.18, HBA 5, HBD 3, PSA 76.29, QED 0.22
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(N[C@H]3CC[C@H](O)CC3)c2)CC1
InChIKey: COPINYWCESNOFK-YOCNBXQISA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 574.68, ALogP 5.15, HBA 6, HBD 4, PSA 96.52, QED 0.24
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(N[C@H]3CC[C@@H](O)CC3)c2)CC1
InChIKey: COPINYWCESNOFK-OGLKEZPNSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 574.68, ALogP 5.15, HBA 6, HBD 4, PSA 96.52, QED 0.24
Compound (SMILES): CN1CCC(Nc2cc(N3CCN(C)CC3)ccc2C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)CC1
InChIKey: HQZLQPMNIPRNBQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 573.69, ALogP 4.94, HBA 6, HBD 3, PSA 79.53, QED 0.29
Compound (SMILES): C[C@]12CC[C@H](OC(=O)Cn3cc(CN4C(=O)C(=O)c5c(Cl)ccc(Cl)c54)nn3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: BBWPOSLPFWUEKE-GBQDJQSCSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 625.55, ALogP 5.76, HBA 8, HBD 0, PSA 111.46, QED 0.24
Compound (SMILES): Cc1cccc(-c2cccc(NC(=O)c3nnc(CCC(=O)O)s3)c2)c1
InChIKey: UAEIGMSYOHQESR-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 (unknown origin) expressed in CHO cells by calcium influx assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.43, ALogP 3.78, HBA 5, HBD 2, PSA 92.18, QED 0.69
Compound (SMILES): O=C(O)CCc1nnc(C(=O)Nc2cccc(-c3cccc(Cl)c3)c2)s1
InChIKey: BFPHGTJOAXVIST-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium influx assay
Measurement: EC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 387.85, ALogP 4.13, HBA 5, HBD 2, PSA 92.18, QED 0.66
Compound (SMILES): O=C(O)CCc1nnc(C(=O)Nc2cccc(-c3ccc(F)cc3)c2)s1
InChIKey: LBXXTDSJYRFPFG-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 (unknown origin) expressed in CHO cells by calcium influx assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 3.61, HBA 5, HBD 2, PSA 92.18, QED 0.69