lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-c2nc3c(c(OCCCN4CCCC4)n2)CCC3)cc1
InChIKey: WYBRKTNJLXDGAN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 323.44, ALogP 3.5, HBA 4, HBD 0, PSA 38.25, QED 0.76
Compound (SMILES): c1ccc(-c2nc3c(c(OCCCN4CCCCC4)n2)CCCC3)cc1
InChIKey: WYWPQLUAZPOYCP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 138.5 nM (pChEMBL 6.860000133514404)
Descriptors: MW 351.49, ALogP 4.28, HBA 4, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): c1ccc(-c2nc3c(c(OCCCN4CCCC4)n2)CCCC3)cc1
InChIKey: QYPADQAVODSZMK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 111.8 nM (pChEMBL 6.949999809265137)
Descriptors: MW 337.47, ALogP 3.89, HBA 4, HBD 0, PSA 38.25, QED 0.75
Compound (SMILES): Cc1ccc(-c2nc(C)c(Cl)c(OCCCN3CCCCC3)n2)cc1
InChIKey: UDYSHVOAGBFBDZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 359.9, ALogP 4.67, HBA 4, HBD 0, PSA 38.25, QED 0.7
Compound (SMILES): COc1ccc(-c2nc(C)c(Cl)c(OCCCN3CCCCC3)n2)cc1
InChIKey: FAEOHCOAHZFOEX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 3.88 nM (pChEMBL 8.40999984741211)
Descriptors: MW 375.9, ALogP 4.37, HBA 5, HBD 0, PSA 47.48, QED 0.67
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)nc(OCCCN2CCCCC2)c1Cl
InChIKey: FOQIUEANGGHCRI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 413.87, ALogP 5.38, HBA 4, HBD 0, PSA 38.25, QED 0.6
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)nc(OCCCN2CCCCC2)c1Cl
InChIKey: OAIHSWLLDNASTO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 363.86, ALogP 4.5, HBA 4, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): Cc1nc(-c2ccc(F)c(F)c2)nc(OCCCN2CCCCC2)c1Cl
InChIKey: SAJOXFVMDCNSLE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 381.85, ALogP 4.64, HBA 4, HBD 0, PSA 38.25, QED 0.68
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)nc(OCCCN2CCCCC2)c1Cl
InChIKey: MSFUOAXHQLXDAO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 380.32, ALogP 5.01, HBA 4, HBD 0, PSA 38.25, QED 0.66
Compound (SMILES): Cc1nc(-c2ccc(Cl)c(Cl)c2)nc(OCCCN2CCCCC2)c1Cl
InChIKey: LKNXNIDLPXRRHR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.76, ALogP 5.67, HBA 4, HBD 0, PSA 38.25, QED 0.57
Compound (SMILES): Cc1nc(-c2ccc3ccccc3c2)nc(OCCCN2CCCCC2)c1Cl
InChIKey: GAVZPHGAEXBPIP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 395.93, ALogP 5.51, HBA 4, HBD 0, PSA 38.25, QED 0.52
Compound (SMILES): Cc1ncnc(OCCCN2CCCCC2)c1Cl
InChIKey: KHPRSRCEONFZAQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 269.78, ALogP 2.69, HBA 4, HBD 0, PSA 38.25, QED 0.77
Compound (SMILES): Cc1nc(C)c(Cl)c(OCCCN2CCCCC2)n1
InChIKey: FNUCOCOKKIEJTJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 283.8, ALogP 3, HBA 4, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): Cc1nc(C2CC2)nc(OCCCN2CCCCC2)c1Cl
InChIKey: LQADKKNCOZFGQA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 309.84, ALogP 3.57, HBA 4, HBD 0, PSA 38.25, QED 0.75
Compound (SMILES): CC1C(=O)c2nn(C(C)(C)C)cc2OC12CCN(C(=O)c1ccc3[nH]ncc3c1)CC2
InChIKey: HQXMPEWGFMBNRN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 after 1 hr by transcreener assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 421.5, ALogP 3.4, HBA 6, HBD 1, PSA 93.11, QED 0.65
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)C(C)(C)C1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)O2
InChIKey: PLRCIAXNUSAULS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 after 1 hr by transcreener assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 435.53, ALogP 3.79, HBA 6, HBD 1, PSA 93.11, QED 0.63
Compound (SMILES): CC(C)(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C2
InChIKey: FHBBPFODBREWBF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch-clamp assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 405.5, ALogP 3.57, HBA 5, HBD 1, PSA 83.88, QED 0.67
Compound (SMILES): CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C2
InChIKey: BJMKYJZZEBEMKH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch-clamp assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 391.48, ALogP 3.39, HBA 5, HBD 1, PSA 83.88, QED 0.73
Compound (SMILES): CCn1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C2
InChIKey: NTZNNYUOWHCXTM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 after 1 hr by transcreener assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 377.45, ALogP 2.83, HBA 5, HBD 1, PSA 83.88, QED 0.74
Compound (SMILES): CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3cnc4cc[nH]c4c3)CC1)C2
InChIKey: QOPWTEZWCHPGGC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch-clamp assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 391.48, ALogP 3.39, HBA 5, HBD 1, PSA 83.88, QED 0.73
Compound (SMILES): Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1
InChIKey: BDXXSFOJPYSYOC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 assessed as incorporation of [14C]bicarbonate into [14C]malonyl-CoA by radiometric assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 405.5, ALogP 3.7, HBA 5, HBD 1, PSA 83.88, QED 0.7
Compound (SMILES): CCN1CCCC1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: DVWXXJHSHNVODR-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulation of human recombinant GLP1 receptor expressed in 9-3-H cells by calcium mobilization assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 420.56, ALogP 3.82, HBA 5, HBD 1, PSA 59.27, QED 0.68
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: DVWXXJHSHNVODR-SFHVURJKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulation of human recombinant GLP1 receptor expressed in 9-3-H cells by calcium mobilization assay
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 420.56, ALogP 3.82, HBA 5, HBD 1, PSA 59.27, QED 0.68
Compound (SMILES): CCCN1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: NUXLIFWLXMNZRI-IBGZPJMESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulation of human recombinant GLP1 receptor expressed in 9-3-H cells by calcium mobilization assay
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 434.58, ALogP 4.21, HBA 5, HBD 1, PSA 59.27, QED 0.63
Compound (SMILES): CC(C)N1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: OEYYOVRNPJSWTO-IBGZPJMESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulation of human recombinant GLP1 receptor expressed in 9-3-H cells by calcium mobilization assay
Measurement: EC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 434.58, ALogP 4.21, HBA 5, HBD 1, PSA 59.27, QED 0.65
Compound (SMILES): COc1ccccc1CN1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: AMGBIGJDISVZFF-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulation of human recombinant GLP1 receptor expressed in 9-3-H cells by calcium mobilization assay
Measurement: EC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 512.65, ALogP 5.01, HBA 6, HBD 1, PSA 68.5, QED 0.38
Compound (SMILES): CCCCCCN1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: CDGKMXWIEVFBOZ-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulation of human recombinant GLP1 receptor expressed in 9-3-H cells by calcium mobilization assay
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 476.67, ALogP 5.38, HBA 5, HBD 1, PSA 59.27, QED 0.42
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)NC[C@@H]3CCCN3CCc3ccccc3)cn(C3CCCC3)c(=O)c21
InChIKey: MIXBXGYMTBDYDZ-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulation of human recombinant GLP1 receptor expressed in 9-3-H cells by calcium mobilization assay
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 496.66, ALogP 5.05, HBA 5, HBD 1, PSA 59.27, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3ccccc3)C[C@]21C
InChIKey: KJGYTGJKTVVSGO-MGRBCCQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 508.57, ALogP 4.67, HBA 8, HBD 0, PSA 109.11, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3ccccc3C(F)(F)F)C[C@]21C
InChIKey: VVZPSRSEKWFQFT-MGRBCCQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 576.56, ALogP 5.69, HBA 8, HBD 0, PSA 109.11, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3cccc(C(F)(F)F)c3)C[C@]21C
InChIKey: XARWCZHIWWAZHI-MGRBCCQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 576.56, ALogP 5.69, HBA 8, HBD 0, PSA 109.11, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3ccc(C(F)(F)F)cc3)C[C@]21C
InChIKey: OSNODDYSSNMXMI-MGRBCCQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 576.56, ALogP 5.69, HBA 8, HBD 0, PSA 109.11, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3ccccc3F)C[C@]21C
InChIKey: ADCRZEDTDIVBHR-LYQANMFSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 526.56, ALogP 4.81, HBA 8, HBD 0, PSA 109.11, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3cccc(F)c3)C[C@]21C
InChIKey: MZNOFQTYXVKVOG-MGRBCCQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 526.56, ALogP 4.81, HBA 8, HBD 0, PSA 109.11, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3ccc(F)cc3)C[C@]21C
InChIKey: SJWWUGYQUJSWKQ-MGRBCCQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 526.56, ALogP 4.81, HBA 8, HBD 0, PSA 109.11, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3ccccc3[N+](=O)[O-])C[C@]21C
InChIKey: OTXSIFYOODRXPE-LYQANMFSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 553.56, ALogP 4.58, HBA 10, HBD 0, PSA 152.25, QED 0.22
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3cccc([N+](=O)[O-])c3)C[C@]21C
InChIKey: JKSDARSLQSQYML-MGRBCCQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 553.56, ALogP 4.58, HBA 10, HBD 0, PSA 152.25, QED 0.22
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3ccc([N+](=O)[O-])cc3)C[C@]21C
InChIKey: AVQBQJCREFKAEL-MGRBCCQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 553.56, ALogP 4.58, HBA 10, HBD 0, PSA 152.25, QED 0.22
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3ccccc3C)C[C@]21C
InChIKey: FJJMGCUQQYWEAX-SZMQIRGCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 522.59, ALogP 4.98, HBA 8, HBD 0, PSA 109.11, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3cccc(C)c3)C[C@]21C
InChIKey: YVLXHCOFODLEPQ-SZMQIRGCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 522.59, ALogP 4.98, HBA 8, HBD 0, PSA 109.11, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3ccc(C)cc3)C[C@]21C
InChIKey: VKUIYPQMYGBLGO-SZMQIRGCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 522.59, ALogP 4.98, HBA 8, HBD 0, PSA 109.11, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3ccccc3OC)C[C@]21C
InChIKey: MMKQHGWUWBNSLE-QYGXHBBDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 538.59, ALogP 4.68, HBA 9, HBD 0, PSA 118.34, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3cccc(OC)c3)C[C@]21C
InChIKey: MXWRTGCXJRRHPV-SZMQIRGCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 538.59, ALogP 4.68, HBA 9, HBD 0, PSA 118.34, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3ccc(OC)cc3)C[C@]21C
InChIKey: UMOPSCUQMFUMNK-SZMQIRGCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 538.59, ALogP 4.68, HBA 9, HBD 0, PSA 118.34, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3cccc4ccccc34)C[C@]21C
InChIKey: XIPCHEMBXOVRAO-XFDUYKFOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 558.63, ALogP 5.82, HBA 8, HBD 0, PSA 109.11, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3ccc4ccccc4c3)C[C@]21C
InChIKey: MXMWEKXAWACRNK-XFDUYKFOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 558.63, ALogP 5.82, HBA 8, HBD 0, PSA 109.11, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3ccco3)C[C@]21C
InChIKey: FTXNUTTVBDXBEH-ZTIGQDPPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 498.53, ALogP 4.26, HBA 9, HBD 0, PSA 122.25, QED 0.45
Compound (SMILES): Cc1cccc(C2CCC(N3CCC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)CC3)CC2)c1
InChIKey: QRBXMDBNEZLTCE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]CCL2 from CCR2 in human U2OS cell membranes by radioligand displacement assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 501.59, ALogP 5.05, HBA 3, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): COc1cccc(C2CCC(N3CCC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)CC3)CC2)c1
InChIKey: BSCBWYAJKPKPJI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]CCL2 from CCR2 in human U2OS cell membranes by radioligand displacement assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 517.59, ALogP 4.75, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN(C2CCC(c3ccc(O)cc3)CC2)CC1
InChIKey: WBSLDQAQDPOHLL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]CCL2 from CCR2 in human U2OS cell membranes by radioligand displacement assay
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 503.57, ALogP 4.45, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN(C2CCC(c3ccc4c(c3)OCO4)CC2)CC1
InChIKey: GPZLWZZUGXARMT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]CCL2 from CCR2 in human U2OS cell membranes by radioligand displacement assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 531.58, ALogP 4.47, HBA 5, HBD 2, PSA 79.9, QED 0.58
Compound (SMILES): C=C(CC[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H](C(=C)C)[C@@]4(CCC(=O)O)C[C@@]34CC[C@]12C)C(C)C
InChIKey: JWRIWSLYMYCSOU-IHKKJIOKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 in expressed in HEK293 cells microsomal fractions incubated with NADPH and [3H]-cortisone by scintillation proximity assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 470.74, ALogP 7.65, HBA 2, HBD 2, PSA 57.53, QED 0.32
Compound (SMILES): C=C(CC[C@@H](COC(C)=O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H](C(=C)C)[C@@]4(CCC(=O)O)C[C@@]34CC[C@]12C)C(C)C
InChIKey: DDLXDGWHSIXZTO-NSGRKQOQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 in expressed in HEK293 cells microsomal fractions incubated with NADPH and [3H]-cortisone by scintillation proximity assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 512.78, ALogP 8.22, HBA 3, HBD 1, PSA 63.6, QED 0.22
Compound (SMILES): C=C(CC[C@@H](COC(C)=O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H](C(C)(C)O)[C@@]4(CCC(=O)O)C[C@@]34CC[C@]12C)C(C)C
InChIKey: QFJZFCWDGWVKLT-ORKMHNEVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 in expressed in HEK293 cells microsomal fractions incubated with NADPH and [3H]-cortisone by scintillation proximity assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 530.79, ALogP 7.41, HBA 4, HBD 2, PSA 83.83, QED 0.21
Compound (SMILES): C=C(CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C
InChIKey: ZEPSXUMWVRLDLI-YMARWTOOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 in expressed in HEK293 cells microsomal fractions incubated with NADPH and [3H]-cortisone by scintillation proximity assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 468.72, ALogP 7.69, HBA 2, HBD 1, PSA 54.37, QED 0.41
Compound (SMILES): CCC(C)NCC(O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: CRSBMRJNJIXPFW-UHFFFAOYSA-N
Target: Plasma membrane ATPase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P05030
Assay: Inhibition of Saccharomyces cerevisiae H+ ATPase pma1 isoform assessed as ATP hydrolysis incubated for 30 mins by colorimetric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.3, ALogP 4.85, HBA 3, HBD 2, PSA 37.19, QED 0.66
Compound (SMILES): O=c1c2ncn3nc(-c4ccccc4)cc3c2c(-c2cccs2)nn1Cc1ccccc1
InChIKey: ZEGMLGPAPQJPCE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells after 120 mins
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 435.51, ALogP 4.88, HBA 7, HBD 0, PSA 65.08, QED 0.4
Compound (SMILES): Cc1nc2c(=O)n(Cc3ccccc3)nc(-c3cccs3)c2c2cc(-c3ccccc3)nn12
InChIKey: FJWRWPNKRWHEEI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells after 120 mins
Measurement: Ki = 2595.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 449.54, ALogP 5.19, HBA 7, HBD 0, PSA 65.08, QED 0.37
Compound (SMILES): O=c1c2ncn3nc(-c4ccccc4)cc3c2c(-c2ccsc2)nn1Cc1ccccc1
InChIKey: OKHOKIJSQZNIGG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells after 120 mins
Measurement: Ki = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 435.51, ALogP 4.88, HBA 7, HBD 0, PSA 65.08, QED 0.4
Compound (SMILES): O=c1c2ncn3nc(-c4ccccc4)cc3c2c(C2CCCCC2)nn1Cc1ccccc1
InChIKey: LMKJKOXMCNGFKX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 172.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 435.53, ALogP 5.2, HBA 6, HBD 0, PSA 65.08, QED 0.39
Compound (SMILES): Cc1nc2c(=O)n(Cc3ccccc3)nc(C3CCCCC3)c2c2cc(-c3ccccc3)nn12
InChIKey: WMHZLQZBSJFDER-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 449.56, ALogP 5.51, HBA 6, HBD 0, PSA 65.08, QED 0.36
Compound (SMILES): CCc1nc2c(=O)n(Cc3ccccc3)nc(C3CCCCC3)c2c2cc(-c3ccccc3)nn12
InChIKey: DHUSHJPWDOYYEJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 463.59, ALogP 5.76, HBA 6, HBD 0, PSA 65.08, QED 0.33
Compound (SMILES): O=c1c2ncn3nc(-c4ccccc4)cc3c2c(C2CCCC2)nn1Cc1ccccc1
InChIKey: ZEWYSXWXUBWGAG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells after 120 mins
Measurement: Ki = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 421.5, ALogP 4.81, HBA 6, HBD 0, PSA 65.08, QED 0.42
Compound (SMILES): CCc1nc2c(=O)n(Cc3ccccc3)nc(C3CCCC3)c2c2cc(-c3ccccc3)nn12
InChIKey: GJLCUFJWXOCCCT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells after 120 mins
Measurement: Ki = 662.4 nM (pChEMBL 6.179999828338623)
Descriptors: MW 449.56, ALogP 5.37, HBA 6, HBD 0, PSA 65.08, QED 0.36
Compound (SMILES): O=c1c2ncn3nc(-c4ccccc4)cc3c2c(C2CCC2)nn1Cc1ccccc1
InChIKey: VMOSPBUWZZRALU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 407.48, ALogP 4.42, HBA 6, HBD 0, PSA 65.08, QED 0.44
Compound (SMILES): Cc1nc2c(=O)n(Cc3ccccc3)nc(C3CCC3)c2c2cc(-c3ccccc3)nn12
InChIKey: YYMNQCMQCBUNRR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 421.5, ALogP 4.73, HBA 6, HBD 0, PSA 65.08, QED 0.42
Compound (SMILES): CCc1nc2c(=O)n(Cc3ccccc3)nc(C3CCC3)c2c2cc(-c3ccccc3)nn12
InChIKey: ZGKNTMJAAKRAAZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 435.53, ALogP 4.98, HBA 6, HBD 0, PSA 65.08, QED 0.39
Compound (SMILES): S=c1c2ncn3nc(-c4ccccc4)cc3c2c(C2CCCCC2)nn1Cc1ccccc1
InChIKey: MGEGASSVTKDZSC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 451.6, ALogP 6.57, HBA 6, HBD 0, PSA 48.01, QED 0.29
Compound (SMILES): S=c1c2ncn3nc(-c4ccccc4)cc3c2c(C2CCCC2)nn1Cc1ccccc1
InChIKey: SEJBDYMMBSSWHT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 437.57, ALogP 6.18, HBA 6, HBD 0, PSA 48.01, QED 0.32
Compound (SMILES): CCc1nc2c(=S)n(Cc3ccccc3)nc(C3CCCC3)c2c2cc(-c3ccccc3)nn12
InChIKey: YAEHGJUYXHSEIC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 465.63, ALogP 6.74, HBA 6, HBD 0, PSA 48.01, QED 0.27
Compound (SMILES): S=c1c2ncn3nc(-c4ccccc4)cc3c2c(C2CCC2)nn1Cc1ccccc1
InChIKey: HFINXNLMZFIHLL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 423.55, ALogP 5.79, HBA 6, HBD 0, PSA 48.01, QED 0.34
Compound (SMILES): CC1(c2ccccc2)CC(O)=C(Sc2ccccc2Cl)C(=O)O1
InChIKey: PVSHHPHKLAOXAY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 346.84, ALogP 5.06, HBA 4, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): O=C1OC(c2ccccc2)(C2CC2)CC(O)=C1Sc1ccccc1Cl
InChIKey: AVWMVLFGEVWOMN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 372.87, ALogP 5.45, HBA 4, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): O=C1OC(CO)(c2ccccc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: LSIBYFGQKRPQAD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 362.83, ALogP 4.04, HBA 5, HBD 2, PSA 66.76, QED 0.8
Compound (SMILES): O=C1OC(C(=O)O)(c2ccccc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: GHIOCSLPMYRTKB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 376.82, ALogP 4.13, HBA 5, HBD 2, PSA 83.83, QED 0.78
Compound (SMILES): NC(=O)C1(c2ccccc2)CC(O)=C(Sc2ccccc2Cl)C(=O)O1
InChIKey: XYHCGENKJMYPCW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 375.83, ALogP 3.53, HBA 5, HBD 2, PSA 89.62, QED 0.8
Compound (SMILES): CNC(=O)C1(c2ccccc2)CC(O)=C(Sc2ccccc2Cl)C(=O)O1
InChIKey: GILPTLPYPKFPJD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 389.86, ALogP 3.79, HBA 5, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): CN(C)C(=O)C1(c2ccccc2)CC(O)=C(Sc2ccccc2Cl)C(=O)O1
InChIKey: UUMLTAIJFDZQSD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 403.89, ALogP 4.13, HBA 5, HBD 1, PSA 66.84, QED 0.78
Compound (SMILES): CNC(=O)CC1(c2ccccc2)CC(O)=C(Sc2ccccc2Cl)C(=O)O1
InChIKey: XGHSXMRBDGDROV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 403.89, ALogP 4.18, HBA 5, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): O=C1OC2(CCOc3ccccc32)CC(O)=C1Sc1ccccc1Cl
InChIKey: QYIRNSXQAVRKPI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 374.85, ALogP 4.83, HBA 5, HBD 1, PSA 55.76, QED 0.76
Compound (SMILES): O=C1OC2(CCCc3ccccc32)CC(O)=C1Sc1ccccc1Cl
InChIKey: ARXGAYSNNUEORZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 372.87, ALogP 5.38, HBA 4, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): O=C1OC2(CCc3ccccc32)CC(O)=C1Sc1ccccc1Cl
InChIKey: RBPDUTMGGGWCRQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 358.85, ALogP 4.99, HBA 4, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): O=C1OC2(CCc3c(Br)cccc32)CC(O)=C1Sc1ccccc1Cl
InChIKey: JCXWRXUTBDNJGO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 437.74, ALogP 5.75, HBA 4, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): O=C1OC2(CCc3c(-c4ccccc4)cccc32)CC(O)=C1Sc1ccccc1Cl
InChIKey: YBTCMUJLQKYOKH-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.94, ALogP 6.66, HBA 4, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)c1ccccc1O
InChIKey: VTTVOWODYFXGJO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 296.33, ALogP 2.55, HBA 3, HBD 4, PSA 85.35, QED 0.6
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: OVXPBTKDVIMQPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1 overexpressed in BEAS-2B cells assessed as calcium flux after 30 mins by Fluo-4 AM fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.44, ALogP 5.61, HBA 3, HBD 4, PSA 77.15, QED 0.32
Compound (SMILES): O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)NCCc1c[nH]c2ccc(O)cc12
InChIKey: SHOXQOLXDAMSBX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1 overexpressed in BEAS-2B cells assessed as calcium flux after 30 mins by Fluo-4 AM fluorescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 454.36, ALogP 5.83, HBA 3, HBD 4, PSA 77.15, QED 0.28
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCc1c[nH]c3ccc(O)cc13)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: UQXDHCCSBGHKLS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1 overexpressed in BEAS-2B cells assessed as calcium flux after 30 mins by Fluo-4 AM fluorescence assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 516, ALogP 5.39, HBA 5, HBD 3, PSA 96.35, QED 0.27
Compound (SMILES): O=C(c1ccccc1)c1ccc2n1CCC2C(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: TYNSHDHFCDCPDO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1 overexpressed in BEAS-2B cells assessed as calcium flux after 30 mins by Fluo-4 AM fluorescence assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 413.48, ALogP 3.75, HBA 4, HBD 3, PSA 87.12, QED 0.42
Compound (SMILES): CC(C(=O)NCCc1c[nH]c2ccc(O)cc12)c1cccc(C(=O)c2ccccc2)c1
InChIKey: HMKYXELNLAZYII-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1 overexpressed in BEAS-2B cells assessed as calcium flux after 30 mins by Fluo-4 AM fluorescence assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.49, ALogP 4.57, HBA 3, HBD 3, PSA 82.19, QED 0.39
Compound (SMILES): CC(C(=O)NCCc1c[nH]c2ccc(O)cc12)c1cccc(Oc2ccccc2)c1
InChIKey: USGJSQAQVXFMSB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as inhibition of ADHP to fluorescent resorufin conversion by fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 400.48, ALogP 5.13, HBA 3, HBD 3, PSA 74.35, QED 0.4
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)NCCc3c[nH]c4ccc(O)cc34)ccc2c1
InChIKey: IITIMUIBPPQZLN-HNNXBMFYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as inhibition of ADHP to fluorescent resorufin conversion by fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 388.47, ALogP 4.5, HBA 3, HBD 3, PSA 74.35, QED 0.46
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCc2c[nH]c3ccc(O)cc23)cc1
InChIKey: UJCVXWLSXCRHLZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.49, ALogP 4.53, HBA 2, HBD 3, PSA 65.12, QED 0.58
Compound (SMILES): CC(C(=O)NCCc1c[nH]c2ccc(O)cc12)c1ccc(-c2ccccc2)c(F)c1
InChIKey: RWRSAYHAZBVTII-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 402.47, ALogP 5.14, HBA 2, HBD 3, PSA 65.12, QED 0.42
Compound (SMILES): Cl.O=C1/C(=C/c2ccc(O)cc2)Oc2cc(OCCN3CCCCC3)ccc21
InChIKey: AZZPUTVICYQDBB-UXTSPRGOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 13530 nM (pChEMBL 4.869999885559082)
Descriptors: MW 365.43, ALogP 3.87, HBA 5, HBD 1, PSA 59, QED 0.82
Compound (SMILES): Cl.O=C1/C(=C/c2ccc(O)cc2)Oc2cc(OCCN3CCCC3)ccc21
InChIKey: DZRZDSZGJYOCRK-MASIZSFYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 11120 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.4, ALogP 3.48, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)O/C(=C\c1ccc(O)cc1)C2=O.Cl
InChIKey: XTVJXHMGDUMSDD-MASIZSFYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 35520 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.42, ALogP 3.73, HBA 5, HBD 1, PSA 59, QED 0.77
Compound (SMILES): COc1ccccc1/C=C1\Oc2cc(OCCN3CCCCC3)ccc2C1=O.Cl
InChIKey: UVTVKMYXWJYHBV-YNYSCKANSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.46, ALogP 4.18, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): COc1cccc(/C=C2\Oc3cc(OCCN4CCCCC4)ccc3C2=O)c1.Cl
InChIKey: AMTYCQPCZIHCBB-YNYSCKANSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 379.46, ALogP 4.18, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCCN4CCCCC4)ccc3C2=O)cc1.Cl
InChIKey: ZRXVOJXKNUQQEP-YNYSCKANSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 379.46, ALogP 4.18, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCCN4CCCCC4)ccc3C2=O)cc1OC.Cl
InChIKey: OYVBGLOWFYMQSQ-HNALGXGESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 409.48, ALogP 4.18, HBA 6, HBD 0, PSA 57.23, QED 0.64
Compound (SMILES): COc1cc(/C=C2\Oc3cc(OCCN4CCCCC4)ccc3C2=O)cc(OC)c1OC.Cl
InChIKey: WDKUGJSXANIEGP-GNWMQEPYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 439.51, ALogP 4.19, HBA 7, HBD 0, PSA 66.46, QED 0.57
Compound (SMILES): COc1ccccc1/C=C1\Oc2cc(OCCN3CCCC3)ccc2C1=O.Cl
InChIKey: MASHAPWNLZLHME-UXTSPRGOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 365.43, ALogP 3.79, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): COc1cccc(/C=C2\Oc3cc(OCCN4CCCC4)ccc3C2=O)c1.Cl
InChIKey: SHDCEELVMZEOMN-UXTSPRGOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 365.43, ALogP 3.79, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCCN4CCCC4)ccc3C2=O)cc1.Cl
InChIKey: VOUNFSWZVFREGL-UXTSPRGOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 365.43, ALogP 3.79, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): COc1cccc(/C=C2\Oc3cc(OCCN4CCCC4)ccc3C2=O)c1OC.Cl
InChIKey: IZGKOQSNWKUKCL-UXTSPRGOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 395.45, ALogP 3.79, HBA 6, HBD 0, PSA 57.23, QED 0.67
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCCN4CCCC4)ccc3C2=O)c(OC)c1.Cl
InChIKey: PVKGQGAUONVHPL-BWLGBDCWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 395.45, ALogP 3.79, HBA 6, HBD 0, PSA 57.23, QED 0.67